diff data/1354307101482450057Active.sdf @ 0:662b81ac6217 draft

Uploaded
author deepakjadmin
date Thu, 14 Jan 2016 05:54:37 -0500
parents
children
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--- /dev/null	Thu Jan 01 00:00:00 1970 +0000
+++ b/data/1354307101482450057Active.sdf	Thu Jan 14 05:54:37 2016 -0500
@@ -0,0 +1,49065 @@
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+M  CHG  1   6  -1
+M  END
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+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
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+> <PUBCHEM_COMPONENT_COUNT>
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+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+> <PUBCHEM_CONFORMER_ID>
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+> <PUBCHEM_MMFF94_ENERGY>
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+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_FINGERPRINT>
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+> <PUBCHEM_COORDINATE_TYPE>
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+$$$$
+54682933
+  -OEChem-09031415183D
+
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+54682933
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.8
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+3
+4
+2
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+43
+1 -0.18
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+7 -0.53
+8 -0.57
+9 -0.53
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+2.4
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+17
+1 10 cation
+1 11 donor
+1 2 acceptor
+1 2 donor
+1 22 anion
+1 3 acceptor
+1 3 donor
+1 4 donor
+1 5 acceptor
+1 6 acceptor
+1 7 donor
+1 8 acceptor
+1 9 donor
+6 12 13 14 15 17 18 rings
+6 12 13 16 19 20 22 rings
+6 15 17 21 23 24 25 rings
+6 24 25 30 31 32 33 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+33
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+4
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+132
+
+> <PUBCHEM_CONFORMER_ID>
+0342653500000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+118.1812
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+86.424
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
+10369192 42 15410331195344744528
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+624.08
+9.39
+3.43
+2.34
+3.35
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+-0.23
+1.02
+-0.87
+0.71
+-1.76
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1376.123
+
+> <PUBCHEM_SHAPE_VOLUME>
+333.2
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+54680690
+  -OEChem-09031415183D
+
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+ 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
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+3 -0.68
+30 0.08
+31 -0.15
+32 -0.15
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+4 -0.57
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+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
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+200 152 18337661005754140335
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+23557571 272 16486986115014499079
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+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
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+   -2.6802   -1.1008    3.3963 O   0  0  0  0  0  0  0  0  0  0  0  0
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+ 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
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+4 -0.53
+41 0.4
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+5 -0.57
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+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
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+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
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+ 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
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+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
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+12363563 72 16200432446597356371
+13224815 77 17988923413888669647
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+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
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+ 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
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+17 -0.12
+18 0.49
+19 -0.06
+2 -0.68
+20 -0.14
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+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
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+    0.0508   -0.1352    3.2886 O   0  0  0  0  0  0  0  0  0  0  0  0
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+   -2.0697    1.4384    2.0568 O   0  0  0  0  0  0  0  0  0  0  0  0
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+    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
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+    1.7348   -2.2730    0.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
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+   -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
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+ 22 24  1  0  0  0  0
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+ 26 43  1  0  0  0  0
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+ 29 31  2  0  0  0  0
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+ 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
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+1813 80 17028504194372145714
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+20775438 99 16480170376016363599
+21033648 29 16081090385298656757
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+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
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+    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
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+    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
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+ 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
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+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
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+601.63
+8.92
+3.36
+2.23
+1.98
+1.41
+-0.94
+0.19
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+-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
+
+$$$$
+24776148
+  -OEChem-09031415183D
+
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+ 44 77  1  0  0  0  0
+ 44 78  1  0  0  0  0
+ 44 79  1  0  0  0  0
+M  CHG  1   9  -1
+M  END
+> <PUBCHEM_COMPOUND_CID>
+24776148
+
+> <PUBCHEM_CONFORMER_RMSD>
+1.2
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+8
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+49
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+16
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+14
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+53
+1 -0.56
+10 -0.57
+11 -0.53
+12 -0.8
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+9 -0.85
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+11.2
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+18
+1 1 acceptor
+1 10 acceptor
+1 11 donor
+1 12 donor
+1 13 donor
+1 2 acceptor
+1 4 acceptor
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+1 8 acceptor
+3 14 19 20 hydrophobe
+3 42 43 44 hydrophobe
+6 1 14 15 16 17 18 rings
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+6 34 35 36 38 39 40 rings
+6 7 26 27 30 31 32 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+44
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+14
+
+> <PUBCHEM_CONFORMER_ID>
+017A0DD400000008
+
+> <PUBCHEM_MMFF94_ENERGY>
+169.0011
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+91.432
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
+10580692 12 18131070463555990096
+11456790 92 17704068496106731800
+12089408 11 18131069350937673868
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+6201320 215 17703512078134722257
+9962374 69 17749948993728559933
+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+830.97
+43.35
+2.58
+1.86
+41.03
+1.05
+0.13
+22.52
+-16.2
+2.35
+-0.52
+-2.48
+-1.02
+-2.59
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1788.113
+
+> <PUBCHEM_SHAPE_VOLUME>
+454
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+24776142
+  -OEChem-09031415183D
+
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+ 37 84  1  0  0  0  0
+M  CHG  1   4  -1
+M  END
+> <PUBCHEM_COMPOUND_CID>
+24776142
+
+> <PUBCHEM_CONFORMER_RMSD>
+1
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+2
+8
+6
+5
+7
+1
+3
+4
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+24
+1 -0.68
+12 0.14
+14 0.28
+2 -0.43
+21 -0.28
+22 0.42
+26 0.28
+28 -0.39
+29 0.14
+3 -0.68
+30 1.05
+31 0.66
+32 0.14
+33 0.06
+34 -0.29
+35 -0.28
+36 0.14
+37 0.14
+4 -0.9
+5 -0.9
+6 -0.57
+69 0.4
+70 0.4
+78 0.15
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+8
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+14
+1 1 acceptor
+1 1 donor
+1 3 acceptor
+1 3 donor
+1 4 acceptor
+1 5 acceptor
+1 6 acceptor
+3 35 36 37 hydrophobe
+3 4 5 30 anion
+4 28 29 32 34 hydrophobe
+5 9 12 17 21 22 rings
+6 10 11 18 19 25 26 rings
+6 7 8 10 11 13 15 rings
+6 7 8 9 12 14 16 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+37
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+9
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+017A0DCE00000002
+
+> <PUBCHEM_MMFF94_ENERGY>
+143.4909
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+71.198
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
+10190108 129 17837498810367615487
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+5265222 85 17978236281047221772
+59755656 215 18341609283348178370
+6086070 43 17901089833699419069
+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+726.23
+15.68
+4.36
+1.63
+11.48
+2.68
+-0.15
+-5.24
+-2.96
+-8.14
+-0.92
+-0.66
+-0.55
+-1.04
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1518.331
+
+> <PUBCHEM_SHAPE_VOLUME>
+408.5
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+23958199
+  -OEChem-09031415183D
+
+ 78 81  0     1  0  0  0  0  0999 V2000
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+23958199
+
+> <PUBCHEM_CONFORMER_RMSD>
+1
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
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+64
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+50
+1 -0.56
+10 -0.68
+11 -0.68
+12 -0.9
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+8 -0.68
+9 -0.68
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+10
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+31
+1 1 acceptor
+1 10 acceptor
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+1 11 acceptor
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+6 1 17 18 20 22 23 rings
+6 2 17 18 19 21 24 rings
+6 25 26 27 28 29 30 rings
+6 6 31 32 33 34 35 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+37
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+15
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+016D92B700000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+82.8318
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+157.598
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1394.491
+
+> <PUBCHEM_SHAPE_VOLUME>
+374.8
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+23789070
+  -OEChem-09031415183D
+
+ 87 90  0     1  0  0  0  0  0999 V2000
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+23789070
+
+> <PUBCHEM_CONFORMER_RMSD>
+1.2
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
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+16
+17
+41
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+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+13.6
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+36
+1 1 acceptor
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+5 3 26 27 28 29 rings
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+6 6 30 31 33 35 36 rings
+6 7 32 34 37 39 40 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+42
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+18
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+016AFE0E00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+100.8742
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+182.915
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1569.184
+
+> <PUBCHEM_SHAPE_VOLUME>
+425.1
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+21637995
+  -OEChem-09031415183D
+
+108112  0     1  0  0  0  0  0999 V2000
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+M  CHG  1  10  -1
+M  END
+> <PUBCHEM_COMPOUND_CID>
+21637995
+
+> <PUBCHEM_CONFORMER_RMSD>
+1.4
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+4
+8
+7
+3
+6
+2
+1
+5
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+29
+1 -0.56
+10 -0.9
+101 0.4
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+12 0.28
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+6 -0.68
+7 -0.68
+8 -0.56
+9 -0.68
+94 0.4
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+15
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+23
+1 1 acceptor
+1 10 acceptor
+1 11 acceptor
+1 2 acceptor
+1 3 acceptor
+1 35 hydrophobe
+1 4 acceptor
+1 41 hydrophobe
+1 45 hydrophobe
+1 5 acceptor
+1 6 acceptor
+1 6 donor
+1 7 acceptor
+1 7 donor
+1 8 acceptor
+1 9 acceptor
+1 9 donor
+3 10 11 46 anion
+5 1 12 14 16 18 rings
+5 2 13 17 20 21 rings
+5 3 15 19 22 23 rings
+6 4 17 25 27 29 30 rings
+6 5 26 31 34 36 37 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+47
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+17
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+014A2B6B00000004
+
+> <PUBCHEM_MMFF94_ENERGY>
+178.5107
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+116.893
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
+10168742 298 17167860899036345739
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+9831232 110 18337107852531560718
+9962374 69 18334573543197007994
+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+902.68
+28.56
+4.58
+2.29
+28.32
+0.87
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+6.09
+-2.91
+-0.82
+-0.28
+0.58
+-1.7
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1893.352
+
+> <PUBCHEM_SHAPE_VOLUME>
+508.7
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+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
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+ 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
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+5
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+86
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+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
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+26 -0.15
+27 -0.15
+28 -0.15
+29 -0.15
+3 -0.7
+30 -0.15
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+32 -0.15
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+34 0.18
+4 -0.7
+47 0.4
+48 0.4
+49 0.4
+5 -0.66
+50 0.4
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+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
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+    2.8425   -1.5335    1.5362 H   0  0  0  0  0  0  0  0  0  0  0  0
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+    2.2563   -2.6924   -1.8951 H   0  0  0  0  0  0  0  0  0  0  0  0
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+   -0.7130    2.7046   -0.8388 H   0  0  0  0  0  0  0  0  0  0  0  0
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+   -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
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+ 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
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+7832392 63 18125724491597261721
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+
+> <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
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+   -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
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+ 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
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+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>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+0
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
+166.6
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+6602485
+  -OEChem-09031415183D
+
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+ 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
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+14
+9
+2
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+56
+1 -0.56
+10 -0.68
+11 -0.57
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+14 -0.7
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+2 -0.56
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+77 0.4
+78 0.4
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+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
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+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
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+18393751 57 17192331839333241936
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+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
+
+$$$$
+6602476
+  -OEChem-09031415183D
+
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+ 27 60  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+6602476
+
+> <PUBCHEM_CONFORMER_RMSD>
+1
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+196
+39
+58
+9
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+25
+1 -0.29
+11 0.33
+13 0.27
+14 0.28
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+16 0.28
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+3 -0.56
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+52 0.4
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+6 -0.68
+7 -0.57
+8 -0.81
+9 -0.73
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+10.2
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+14
+1 26 hydrophobe
+1 27 hydrophobe
+1 3 acceptor
+1 4 acceptor
+1 4 donor
+1 5 acceptor
+1 5 donor
+1 6 acceptor
+1 6 donor
+1 7 acceptor
+1 8 cation
+1 9 donor
+5 8 10 11 12 13 rings
+6 3 14 16 18 20 21 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+8
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_CONFORMER_ID>
+0064BEEC00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+59.5295
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+71.058
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
+10675989 125 18337394829150055784
+11578080 2 15358563941947219720
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
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+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+5447130
+  -OEChem-09031415183D
+
+ 20 20  0     0  0  0  0  0  0999 V2000
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+M  END
+> <PUBCHEM_COMPOUND_CID>
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+
+> <PUBCHEM_CONFORMER_RMSD>
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+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+2
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+3
+5
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+9
+1 1 acceptor
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+14
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+
+> <PUBCHEM_CONFORMER_ID>
+00531DDA00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
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+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+5388973
+  -OEChem-09031415183D
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+M  END
+> <PUBCHEM_COMPOUND_CID>
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+
+> <PUBCHEM_CONFORMER_RMSD>
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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+26
+1 -0.46
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+16
+1 2 acceptor
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+1 7 acceptor
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+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
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+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
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+  2 10  1  0  0  0  0
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+  3  4  1  0  0  0  0
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+  5  8  1  0  0  0  0
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+  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
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+ 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
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+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
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+ 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
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+17 -0.15
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+2 -0.53
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+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
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+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
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+  1 10  1  0  0  0  0
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+ 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
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+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
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+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
+
+$$$$
+5311507
+  -OEChem-09031415183D
+
+ 52 55  0     0  0  0  0  0  0999 V2000
+   -0.2317   -4.0983    1.1618 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+    4.4890   -0.8158   -1.4347 S   0  0  0  0  0  0  0  0  0  0  0  0
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+ 26 51  1  0  0  0  0
+ 27 52  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+5311507
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.8
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+2
+29
+64
+61
+66
+54
+59
+37
+17
+56
+45
+14
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+25
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+46
+6
+5
+23
+50
+62
+8
+31
+13
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+36
+1 -0.18
+10 0.27
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+6 0.27
+7 0.27
+8 0.27
+9 0.27
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+6.4
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+8
+1 3 acceptor
+1 3 donor
+1 4 cation
+1 5 cation
+6 16 18 20 22 24 26 rings
+6 17 19 21 23 25 27 rings
+6 2 15 16 17 18 19 rings
+6 4 5 6 7 8 9 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+00510C1300000002
+
+> <PUBCHEM_MMFF94_ENERGY>
+80.9513
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+40.627
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+545.54
+17.63
+4.14
+1.27
+35.65
+4.9
+-0.2
+-9.92
+1.49
+-5.83
+0.91
+0.39
+-0.12
+2.69
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1143.535
+
+> <PUBCHEM_SHAPE_VOLUME>
+309.5
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+5311047
+  -OEChem-09031415183D
+
+ 61 63  0     1  0  0  0  0  0999 V2000
+   -6.9819    3.1523    0.8579 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+5311047
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+> <PUBCHEM_CONFORMER_RMSD>
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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+11
+1 3 acceptor
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+3
+
+> <PUBCHEM_CONFORMER_ID>
+00510A4700000007
+
+> <PUBCHEM_MMFF94_ENERGY>
+100.6286
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
+350.2
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+5281881
+  -OEChem-09031415183D
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+ 20 25  1  0  0  0  0
+ 21 26  2  0  0  0  0
+ 22 24  2  0  0  0  0
+ 22 48  1  0  0  0  0
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+ 27 53  1  0  0  0  0
+ 28 29  2  0  0  0  0
+ 28 54  1  0  0  0  0
+ 29 55  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+5281881
+
+> <PUBCHEM_CONFORMER_RMSD>
+1
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+2
+10
+17
+21
+13
+22
+6
+12
+23
+18
+7
+9
+19
+3
+20
+16
+4
+15
+5
+14
+8
+1
+11
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+39
+1 -0.2
+10 0.27
+11 0.27
+12 0.27
+13 0.27
+14 0.14
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+52 0.15
+53 0.15
+54 0.15
+55 0.15
+6 -0.81
+7 -0.81
+8 0.27
+9 0.27
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+7.4
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+8
+1 5 acceptor
+1 5 donor
+1 6 cation
+1 7 cation
+6 1 17 18 19 20 21 rings
+6 18 20 22 24 25 27 rings
+6 19 21 23 26 28 29 rings
+6 6 7 8 9 10 11 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+0050985900000002
+
+> <PUBCHEM_MMFF94_ENERGY>
+83.0363
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+40.627
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
+10074138 170 17974823354331382776
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+583.58
+16.56
+5.02
+1.33
+31.1
+6.61
+-0.09
+-13.89
+1.27
+-4.31
+1.09
+-0.11
+-0.09
+3.05
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1238.776
+
+> <PUBCHEM_SHAPE_VOLUME>
+329.4
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+5280954
+  -OEChem-09031415183D
+
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+ 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
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+2 -0.43
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+3 -0.43
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+39 -0.15
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+5 -0.57
+6 -0.36
+63 0.27
+67 0.15
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+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
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+    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
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+ 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
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+   -2.6654   -0.7939    0.6221 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   -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
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+    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
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+  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
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+19 0.15
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+20 0.37
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+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
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+14128692 85 18340492265259325249
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+16945 1 18337120080086881928
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+20201158 50 18261672674600078107
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+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
+
+$$$$
+2733526
+  -OEChem-09031415183D
+
+ 57 59  0     0  0  0  0  0  0999 V2000
+    3.4149    1.5128   -0.8051 O   0  0  0  0  0  0  0  0  0  0  0  0
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+ 28 56  1  0  0  0  0
+ 28 57  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+2733526
+
+> <PUBCHEM_CONFORMER_RMSD>
+1
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+3
+1
+8
+9
+5
+6
+7
+4
+2
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+41
+1 -0.36
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+9 -0.15
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+8
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+6
+1 1 acceptor
+1 11 hydrophobe
+1 2 cation
+6 5 9 10 12 13 14 rings
+6 7 15 16 21 22 25 rings
+6 8 17 18 23 24 26 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+28
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+0029B5D600000003
+
+> <PUBCHEM_MMFF94_ENERGY>
+102.977
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+30.446
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
+10319688 77 16907757335148670678
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+565.38
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+-12.55
+-3.82
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+-0.35
+0.02
+0.66
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1207.408
+
+> <PUBCHEM_SHAPE_VOLUME>
+315.7
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+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
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+    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
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+  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
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+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
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+ 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
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+2 -0.36
+20 -0.15
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+3 -0.81
+4 0.27
+44 0.15
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+46 0.15
+47 0.15
+48 0.15
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+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>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+4.75
+1.66
+34.51
+6.33
+0.21
+-13.49
+2.74
+-6.11
+0.67
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+-0.23
+-1.09
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1243.057
+
+> <PUBCHEM_SHAPE_VOLUME>
+330.4
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+1547484
+  -OEChem-09031415183D
+
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+M  END
+> <PUBCHEM_COMPOUND_CID>
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+
+> <PUBCHEM_CONFORMER_RMSD>
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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+6
+1 1 cation
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+00179CDC00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
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+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+941361
+  -OEChem-09031415183D
+
+ 56 59  0     0  0  0  0  0  0999 V2000
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+ 30 56  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+941361
+
+> <PUBCHEM_CONFORMER_RMSD>
+1
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+9
+16
+10
+4
+13
+7
+12
+20
+8
+6
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+5
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+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+7.2
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+6
+1 3 cation
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+6 3 4 5 6 8 9 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+000E5D3100000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+90.3556
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+30.451
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+0.45
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1283.029
+
+> <PUBCHEM_SHAPE_VOLUME>
+325.4
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+667466
+  -OEChem-09031415183D
+
+ 39 41  0     0  0  0  0  0  0999 V2000
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+667466
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.6
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+2
+4
+10
+9
+3
+1
+7
+5
+8
+6
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+29
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+3.2
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+4
+1 3 cation
+6 2 4 6 7 10 11 rings
+6 6 10 12 14 16 20 rings
+6 7 11 13 15 17 21 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+000A2F4A00000002
+
+> <PUBCHEM_MMFF94_ENERGY>
+71.808
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+20.326
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+907.561
+
+> <PUBCHEM_SHAPE_VOLUME>
+246.5
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+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
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+   -3.6712   -0.4216   -0.7127 C   0  0  2  0  0  0  0  0  0  0  0  0
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+  1 20  1  0  0  0  0
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+ 21 22  1  0  0  0  0
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+ 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
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+70
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+5
+85
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+86
+84
+3
+21
+89
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+9
+23
+41
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+31
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+76
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+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
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+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
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+20765182 40 18336538319131993210
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+23559900 14 18340758334120039905
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+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
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+   -4.4082    1.8875    0.4215 O   0  0  0  0  0  0  0  0  0  0  0  0
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+    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
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+    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
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+ 21 34  1  0  0  0  0
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+ 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>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+439
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+924.514
+
+> <PUBCHEM_SHAPE_VOLUME>
+247.6
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+470071
+  -OEChem-09031415183D
+
+ 38 37  0     1  0  0  0  0  0999 V2000
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+ 14 36  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+470071
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.8
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+14
+1 -0.68
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+9
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+10
+1 1 acceptor
+1 1 donor
+1 13 hydrophobe
+1 14 hydrophobe
+1 2 acceptor
+1 2 donor
+1 3 cation
+1 3 donor
+1 4 cation
+1 4 donor
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+14
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+00072C3700000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+5.8048
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+50.747
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
+170.3
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+456201
+  -OEChem-09031415183D
+
+ 64 68  0     1  0  0  0  0  0999 V2000
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+ 36 64  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+456201
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+> <PUBCHEM_CONFORMER_RMSD>
+1
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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+10.2
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+11
+1 3 acceptor
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
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+
+> <PUBCHEM_COMPONENT_COUNT>
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+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+0006F60900000001
+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
+390.3
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+449215
+  -OEChem-09031415183D
+
+ 13 13  0     1  0  0  0  0  0999 V2000
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+  6 10  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+449215
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.4
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+10
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+5
+1 2 acceptor
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+7
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+5
+
+> <PUBCHEM_CONFORMER_ID>
+0006DABF00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
+74.2
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+441383
+  -OEChem-09031415183D
+
+ 67 71  0     1  0  0  0  0  0999 V2000
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+ 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
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+12
+10
+32
+42
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+44
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+4
+34
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+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
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+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
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+4625314 4 18412541016824845287
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+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
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+ 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
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+3
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+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
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+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
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+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
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+    0.1408   -1.8532   -0.0420 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   -1.2419   -2.0074   -0.0270 C   0  0  0  0  0  0  0  0  0  0  0  0
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+ 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
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+19 -0.15
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+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>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+399.85
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+0
+-1.06
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+-1.01
+-0.08
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+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
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+    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
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+ 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
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+18
+25
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+17
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+7
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+12
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+2
+36
+28
+33
+5
+30
+43
+45
+16
+13
+23
+35
+24
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+27
+1 -0.29
+10 0.3
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+14 -0.15
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+30 0.15
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+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>
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+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
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+ 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
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+19
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+28
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+25
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+4
+24
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+11
+6
+14
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+26
+1 -0.56
+10 0.28
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+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
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+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
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+363.21
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+0.07
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+-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
+
+$$$$
+74989
+  -OEChem-09031415183D
+
+ 45 48  0     0  0  0  0  0  0999 V2000
+    8.6389   -0.4437    0.0493 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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+ 26 45  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+74989
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.6
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+4
+6
+8
+7
+9
+2
+5
+3
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+31
+1 -0.18
+11 -0.12
+12 -0.14
+13 0.05
+14 0.56
+15 -0.15
+16 -0.15
+17 0.03
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+40 0.15
+41 0.15
+42 0.45
+43 0.15
+44 0.15
+45 0.15
+5 0.14
+6 0.14
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+3.2
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+7
+1 2 donor
+1 3 acceptor
+1 4 acceptor
+6 11 13 14 17 18 19 rings
+6 12 15 16 20 21 23 rings
+6 17 19 22 24 25 26 rings
+6 5 6 7 8 9 10 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+53
+
+> <PUBCHEM_CONFORMER_ID>
+000124ED00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+68.8411
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+35.553
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
+10 15 18201430416288812896
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1135.476
+
+> <PUBCHEM_SHAPE_VOLUME>
+280.8
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+72397
+  -OEChem-09031415183D
+
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+72397
+
+> <PUBCHEM_CONFORMER_RMSD>
+1
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+23
+1 1 acceptor
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+32
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+13
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+00011ACD00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+68.9791
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
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+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+68617
+  -OEChem-09031415183D
+
+ 37 39  0     1  0  0  0  0  0999 V2000
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+M  END
+> <PUBCHEM_COMPOUND_CID>
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+> <PUBCHEM_CONFORMER_RMSD>
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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+> <PUBCHEM_PHARMACOPHORE_FEATURES>
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+1 3 cation
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
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+> <PUBCHEM_COMPONENT_COUNT>
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+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+
+> <PUBCHEM_CONFORMER_ID>
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+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_FINGERPRINT>
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+> <PUBCHEM_SHAPE_MULTIPOLES>
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+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_VOLUME>
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+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+65863
+  -OEChem-09031415183D
+
+ 42 45  0     1  0  0  0  0  0999 V2000
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+M  END
+> <PUBCHEM_COMPOUND_CID>
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+> <PUBCHEM_CONFORMER_RMSD>
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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+6
+1 5 acceptor
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+0001014700000001
+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+> <PUBCHEM_SHAPE_MULTIPOLES>
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+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
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+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+51039
+  -OEChem-09031415183D
+
+ 38 40  0     1  0  0  0  0  0999 V2000
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+ 23 37  1  0  0  0  0
+ 24 38  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+51039
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.8
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+4
+5
+8
+6
+16
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+19
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+2
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+9
+7
+11
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+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+5.6
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+11
+1 3 acceptor
+1 4 acceptor
+1 5 acceptor
+1 6 acceptor
+1 8 donor
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+6 2 7 10 13 14 15 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_CONFORMER_ID>
+0000C75F00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+68.4575
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+56.135
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
+261.9
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+47472
+  -OEChem-09031415183D
+
+ 42 44  0     1  0  0  0  0  0999 V2000
+    0.6117    1.7973   -2.4142 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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+ 25 42  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+47472
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.8
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+25
+42
+41
+11
+43
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+2
+39
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+5
+7
+23
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+34
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+42 0.15
+5 0.05
+6 -0.57
+7 0.23
+9 0.26
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+7
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+5
+3 5 6 14 cation
+4 4 7 8 10 hydrophobe
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+6 11 15 16 18 19 22 rings
+6 12 20 21 23 24 25 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+0000B97000000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+60.3009
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+25.373
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1052.917
+
+> <PUBCHEM_SHAPE_VOLUME>
+299.8
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+43815
+  -OEChem-09031415183D
+
+ 44 47  0     1  0  0  0  0  0999 V2000
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+43815
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.8
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
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+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+30
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+5.8
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+9
+1 2 acceptor
+1 3 acceptor
+1 4 acceptor
+1 5 cation
+1 5 donor
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+0000AB2700000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+63.5929
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+45.828
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1012.682
+
+> <PUBCHEM_SHAPE_VOLUME>
+252.1
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+43507
+  -OEChem-09031415183D
+
+ 56 59  0     1  0  0  0  0  0999 V2000
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+ 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
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+ 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
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1478.064
+
+> <PUBCHEM_SHAPE_VOLUME>
+408.6
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+37393
+  -OEChem-09031415183D
+
+ 63 65  0     1  0  0  0  0  0999 V2000
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+37393
+
+> <PUBCHEM_CONFORMER_RMSD>
+1
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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+8
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+0000921100000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+75.4576
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+> <PUBCHEM_SHAPE_MULTIPOLES>
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+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
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+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+37175
+  -OEChem-09031415183D
+
+ 33 34  0     1  0  0  0  0  0999 V2000
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+ 18 19  2  0  0  0  0
+ 18 31  1  0  0  0  0
+ 19 32  1  0  0  0  0
+ 19 33  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+37175
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.8
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+13
+14
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+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+28
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+9 0.18
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+6
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+5
+1 19 hydrophobe
+1 3 acceptor
+3 4 5 12 cation
+5 4 5 11 12 17 rings
+6 8 9 10 14 15 16 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+19
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+0000913700000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+37.7601
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+25.371
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
+10756046 70 17988360489805097605
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+9981440 41 13627803000034164142
+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+378.92
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+3.15
+1.56
+1.34
+6.45
+0.95
+-6.18
+-1.66
+-3.1
+0.08
+1.01
+-0.37
+0.32
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+777.656
+
+> <PUBCHEM_SHAPE_VOLUME>
+220.9
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+36294
+  -OEChem-09031415183D
+
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+ 32 59  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+36294
+
+> <PUBCHEM_CONFORMER_RMSD>
+1
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+104
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+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+45
+1 -0.56
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+7 -0.68
+8 -0.68
+9 -0.68
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+9.6
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+27
+1 1 acceptor
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+6 15 16 17 18 19 20 rings
+6 4 21 23 25 26 27 rings
+6 5 22 24 28 29 30 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+32
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+14
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+00008DC600000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+64.2958
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+137.139
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_VOLUME>
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+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+31772
+  -OEChem-09031415183D
+
+ 32 33  0     1  0  0  0  0  0999 V2000
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+M  CHG  2   5  -1   9   1
+M  END
+> <PUBCHEM_COMPOUND_CID>
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+> <PUBCHEM_CONFORMER_RMSD>
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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+9
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
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+
+> <PUBCHEM_COMPONENT_COUNT>
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+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+
+> <PUBCHEM_CONFORMER_ID>
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+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
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+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+31703
+  -OEChem-09031415183D
+
+ 68 72  0     1  0  0  0  0  0999 V2000
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+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
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+12166972 35 18200310996675737043
+12422481 6 18115023142239243368
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+13757389 114 17183923891469300604
+14068700 686 18051980517068472779
+14790565 3 17902242435460652652
+14955137 171 18124030135520716510
+15351339 4 18340764836938306273
+15927050 60 18268429208145122022
+16112460 7 18198353853368005873
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+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
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+   -4.6843    4.6380   -0.5454 H   0  0  0  0  0  0  0  0  0  0  0  0
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+  1 12  1  0  0  0  0
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+ 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
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+27 0.09
+29 0.06
+3 -0.68
+30 0.4
+31 0.4
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+33 0.09
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+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
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+12422481 6 18114178700145014532
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+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
+
+$$$$
+28693
+  -OEChem-09031415183D
+
+ 59 63  0     1  0  0  0  0  0999 V2000
+    4.0241    0.7490   -0.2138 O   0  0  0  0  0  0  0  0  0  0  0  0
+    3.2836    2.7281    0.6861 O   0  0  0  0  0  0  0  0  0  0  0  0
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+28693
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.8
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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+37
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+7
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+9
+1 2 acceptor
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+3
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_CONFORMER_ID>
+0000701500000001
+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
+320.7
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+27200
+  -OEChem-09031415193D
+
+ 36 36  0     1  0  0  0  0  0999 V2000
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+ 21 36  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+27200
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.8
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
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+42
+23
+25
+14
+3
+7
+16
+5
+10
+9
+22
+4
+34
+31
+18
+32
+17
+27
+11
+26
+15
+36
+24
+13
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+28
+1 -0.29
+10 0.3
+11 0.42
+12 -0.14
+13 0.28
+14 -0.15
+15 -0.15
+16 -0.01
+17 -0.15
+18 -0.15
+19 0.57
+2 -0.29
+20 0.11
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+3 1.2
+30 0.15
+31 0.4
+35 0.4
+4 -0.68
+5 -0.68
+6 -0.65
+7 -0.65
+8 -0.57
+9 -0.73
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+7
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+9
+1 4 acceptor
+1 4 donor
+1 5 acceptor
+1 5 donor
+1 6 acceptor
+1 7 acceptor
+1 8 acceptor
+1 9 donor
+6 12 14 15 16 17 18 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_CONFORMER_ID>
+00006A4000000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+36.3002
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+45.697
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
+10366900 7 16415207784388165014
+106641 1 12391502063276758254
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+59755656 215 17703792462246995063
+59755656 520 18411415125239275783
+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+405.43
+15.45
+1.62
+1.35
+4.68
+0.41
+-0.02
+-2.32
+-4.81
+1.11
+-0.09
+-0.79
+0.03
+-0.43
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+797.24
+
+> <PUBCHEM_SHAPE_VOLUME>
+244.7
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+26987
+  -OEChem-09031415193D
+
+ 50 52  0     1  0  0  0  0  0999 V2000
+   -1.4858   -5.2796    0.7140 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+   -0.0065    1.0869    0.0987 O   0  0  0  0  0  0  0  0  0  0  0  0
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+ 22 24  1  0  0  0  0
+ 22 49  1  0  0  0  0
+ 24 50  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+26987
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.8
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+36
+10
+4
+34
+2
+24
+11
+20
+21
+30
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+16
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+7
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+37
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+3
+18
+33
+14
+17
+6
+22
+28
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+29
+1 -0.18
+10 0.27
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+15 -0.15
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+47 0.15
+48 0.15
+49 0.15
+50 0.15
+7 0.27
+9 0.28
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+7
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+5
+1 2 acceptor
+1 3 cation
+5 3 4 5 6 7 rings
+6 12 15 16 19 20 23 rings
+6 13 17 18 21 22 24 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+0000696B00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+82.2286
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+25.373
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
+107951 10 18342464703041121894
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+77188 2 17618508026932263707
+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+484.93
+10.83
+4.76
+1.56
+17.26
+7.99
+0.06
+-8.87
+-0.61
+-7.46
+-1.68
+1.05
+-0.14
+-0.47
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1024.396
+
+> <PUBCHEM_SHAPE_VOLUME>
+276.2
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+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
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+    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
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+   -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
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+   -2.7606    1.2990    0.1571 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   -6.4364   -0.8777   -1.9383 H   0  0  0  0  0  0  0  0  0  0  0  0
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+ 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
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+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
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+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
+
+$$$$
+22526
+  -OEChem-09031415193D
+
+ 57 60  0     0  0  0  0  0  0999 V2000
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+    2.4155   -0.5435    0.5100 N   0  3  0  0  0  0  0  0  0  0  0  0
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+   -3.1912    0.4508   -0.1437 C   0  0  0  0  0  0  0  0  0  0  0  0
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+ 29 57  1  0  0  0  0
+M  CHG  1   2   1
+M  END
+> <PUBCHEM_COMPOUND_CID>
+22526
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.8
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+6
+3
+5
+4
+2
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+41
+1 0.33
+10 -0.15
+11 -0.02
+12 -0.1
+13 -0.18
+14 -0.15
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+16 -0.15
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+5 -0.05
+55 0.15
+56 0.15
+57 0.15
+6 0.36
+7 -0.33
+9 0.39
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+4
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+6
+1 1 cation
+1 3 cation
+5 1 4 5 7 10 rings
+6 11 23 24 27 28 29 rings
+6 2 6 8 9 16 17 rings
+6 6 8 14 15 18 21 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+29
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+000057FE00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+133.1914
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+30.478
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
+10 15 17967814938060827257
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+> <PUBCHEM_SHAPE_MULTIPOLES>
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+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
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+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+16362
+  -OEChem-09031415193D
+
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+M  END
+> <PUBCHEM_COMPOUND_CID>
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+> <PUBCHEM_CONFORMER_RMSD>
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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+8
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
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+> <PUBCHEM_COMPONENT_COUNT>
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+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+> <PUBCHEM_CONFORMER_ID>
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+> <PUBCHEM_MMFF94_ENERGY>
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+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_FINGERPRINT>
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+> <PUBCHEM_SHAPE_MULTIPOLES>
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+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_VOLUME>
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+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+15541
+  -OEChem-09031415193D
+
+ 47 49  0     1  0  0  0  0  0999 V2000
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+ 23 46  1  0  0  0  0
+ 23 47  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+15541
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.6
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+2
+3
+4
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+27
+1 -0.56
+10 0.28
+11 0.28
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+14 0.27
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+5 -0.68
+6 -0.68
+7 -0.57
+8 -0.9
+9 -0.9
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+3.8
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+17
+1 1 acceptor
+1 2 acceptor
+1 3 acceptor
+1 4 acceptor
+1 4 donor
+1 5 acceptor
+1 5 donor
+1 6 acceptor
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+1 8 cation
+1 8 donor
+1 9 cation
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+6 1 2 10 11 16 17 rings
+6 10 11 12 13 14 15 rings
+6 3 16 17 18 19 20 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+9
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_CONFORMER_ID>
+00003CB500000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+53.4778
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+86.508
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
+10382601 240 18336268938323771498
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+422.28
+8.32
+2.86
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+1.2
+0.95
+-0.07
+-1.72
+-2.9
+1.17
+-0.66
+-0.94
+0.07
+-1.61
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+885.926
+
+> <PUBCHEM_SHAPE_VOLUME>
+233.4
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+9918
+  -OEChem-09031415193D
+
+ 39 41  0     0  0  0  0  0  0999 V2000
+   -4.6002   -1.6017    0.2535 N   0  0  0  0  0  0  0  0  0  0  0  0
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+ 20 39  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+9918
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.6
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+11
+12
+8
+9
+5
+3
+4
+10
+2
+7
+6
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+32
+1 -0.9
+10 -0.18
+11 0.27
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+14 -0.15
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+4 0.03
+5 0.03
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+7 -0.29
+8 0.14
+9 -0.18
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+3
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+5
+1 1 cation
+1 1 donor
+6 3 5 12 14 16 18 rings
+6 4 6 13 15 17 19 rings
+7 2 3 4 5 6 9 10 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+000026BE00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+68.7374
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+25.386
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
+10764073 3 14614936524694211418
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+406.61
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+-0.18
+-9.63
+-1.43
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+-0.41
+0.42
+2.25
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+879.82
+
+> <PUBCHEM_SHAPE_VOLUME>
+220.2
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+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
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+    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
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+ 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
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+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+39
+1 -0.9
+10 -0.14
+11 -0.15
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+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
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+509.51
+9.25
+3.2
+2.98
+2.3
+3.78
+-0.69
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+-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
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+   -1.6416   -2.3048    0.9782 C   0  0  0  0  0  0  0  0  0  0  0  0
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+ 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
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+41
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+38
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+94
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+42
+121
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+113
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+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
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+19 0.27
+2 -0.62
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+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>
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+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+-11.01
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+817.494
+
+> <PUBCHEM_SHAPE_VOLUME>
+229.4
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+6769
+  -OEChem-09031415193D
+
+ 90 95  0     1  0  0  0  0  0999 V2000
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+6769
+
+> <PUBCHEM_CONFORMER_RMSD>
+1.4
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+7
+3
+8
+11
+9
+6
+5
+4
+10
+2
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+48
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+9 -0.23
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+14.6
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+15
+1 1 acceptor
+1 12 cation
+1 13 cation
+1 13 donor
+1 4 acceptor
+1 5 acceptor
+1 6 acceptor
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+5 13 23 25 28 29 rings
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+6 28 29 31 33 34 35 rings
+6 37 38 39 40 41 43 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+48
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+00001A7100000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+160.6084
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+76.434
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+913.29
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+-0.41
+-1.8
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1976.908
+
+> <PUBCHEM_SHAPE_VOLUME>
+493.8
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+6634
+  -OEChem-09031415193D
+
+ 27 28  0     0  0  0  0  0  0999 V2000
+    4.2522    2.3349    0.4532 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+   -0.7545   -2.2090    0.2089 S   0  0  0  0  0  0  0  0  0  0  0  0
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+ 16 24  1  0  0  0  0
+ 17 18  1  0  0  0  0
+ 17 25  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+6634
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.6
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+19
+2
+14
+5
+18
+4
+20
+3
+16
+21
+8
+10
+22
+9
+17
+6
+12
+15
+13
+23
+7
+11
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+27
+1 -0.18
+10 -0.15
+11 -0.15
+12 0.1
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+5 -0.76
+6 -0.9
+7 -0.31
+8 -0.31
+9 -0.01
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+3
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+9
+1 3 acceptor
+1 4 acceptor
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+1 8 acceptor
+6 7 8 15 16 17 18 rings
+6 9 10 11 12 13 14 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+18
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_CONFORMER_ID>
+000019EA00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+47.9292
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+47.286
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
+11370993 70 18411128117590287596
+11640471 11 18186516618235109296
+12173636 292 18410857646757425037
+13764800 53 18268445683375242986
+13965767 371 17969779679208715380
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+7832392 63 17116920219460264369
+81228 2 18050032139677514971
+84936 182 18198619926090559905
+9981440 41 18342448292424719002
+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+344.49
+6.11
+3.29
+1.25
+4.34
+0.36
+0
+-5.21
+0.06
+-2.11
+-0.42
+0.16
+0.13
+0.05
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+711.865
+
+> <PUBCHEM_SHAPE_VOLUME>
+197.7
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+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
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+    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
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+  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
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+
+> <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
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+   -2.6655   -0.2485    0.3337 N   0  0  0  0  0  0  0  0  0  0  0  0
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+   -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
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+ 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
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+12 -0.14
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+14 -0.15
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+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
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+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>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
+221.6
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+5770
+  -OEChem-09031415193D
+
+ 84 89  0     1  0  0  0  0  0999 V2000
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+5770
+
+> <PUBCHEM_CONFORMER_RMSD>
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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+16
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+44
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+6
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
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+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+0000168A00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
+455.4
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+5568
+  -OEChem-09031415193D
+
+ 43 45  0     0  0  0  0  0  0999 V2000
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+    2.0788   -3.7937   -0.6340 H   0  0  0  0  0  0  0  0  0  0  0  0
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+ 14 31  1  0  0  0  0
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+ 15 32  1  0  0  0  0
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+ 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
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+43471831 8 18338515218682494505
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+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
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+   -6.1881    1.2890   -0.2607 F   0  0  0  0  0  0  0  0  0  0  0  0
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+ 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
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+2 -0.34
+20 -0.15
+21 -0.15
+22 -0.14
+23 -0.15
+24 -0.15
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+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
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+543.31
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+-11.31
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+-2.01
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1151.608
+
+> <PUBCHEM_SHAPE_VOLUME>
+308.1
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+5452
+  -OEChem-09031415193D
+
+ 51 54  0     1  0  0  0  0  0999 V2000
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+5452
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.8
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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+7
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+0000154C00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+35.553
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
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+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+5440
+  -OEChem-09031415193D
+
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+ 27 56  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+5440
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.8
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+7.6
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+8
+1 27 hydrophobe
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+27
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+0000154000000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+82.0745
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+40.63
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
+316.1
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+5405
+  -OEChem-09031415193D
+
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+5405
+
+> <PUBCHEM_CONFORMER_RMSD>
+1
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+28
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+40
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+74
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+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+43
+1 -0.68
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+10.2
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+10
+1 1 acceptor
+1 1 donor
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+1 2 donor
+1 3 cation
+4 27 33 34 35 hydrophobe
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+6 3 4 5 6 8 9 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+35
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+0000151D00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+106.9818
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+6.88
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+0.05
+6.01
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+0.14
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1495.646
+
+> <PUBCHEM_SHAPE_VOLUME>
+390.3
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+5344
+  -OEChem-09031415193D
+
+ 31 32  0     0  0  0  0  0  0999 V2000
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+ 18 29  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+5344
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.6
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+4
+2
+19
+1
+18
+11
+7
+16
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+3
+8
+5
+14
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+10
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+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+25
+1 1.45
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+3
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+8
+1 3 acceptor
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+18
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+3
+
+> <PUBCHEM_CONFORMER_ID>
+000014E000000004
+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
+196.1
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+5340
+  -OEChem-09031415193D
+
+ 25 26  0     0  0  0  0  0  0999 V2000
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+   -0.8256   -0.8476    0.1005 C   0  0  0  0  0  0  0  0  0  0  0  0
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+ 16 25  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+5340
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.6
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+10
+2
+12
+13
+7
+16
+8
+4
+5
+6
+3
+17
+18
+14
+9
+11
+15
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+25
+1 1.45
+10 -0.15
+11 0.1
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+14 0.52
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+6 -0.9
+7 -0.57
+8 -0.01
+9 -0.15
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+3
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+8
+1 3 acceptor
+1 4 acceptor
+1 5 donor
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+1 6 donor
+1 7 acceptor
+5 2 7 14 15 16 rings
+6 8 9 10 11 12 13 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+16
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_CONFORMER_ID>
+000014DC00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+28.8804
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+40.615
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
+180
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+5337
+  -OEChem-09031415193D
+
+ 32 34  0     0  0  0  0  0  0999 V2000
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+M  CHG  1   4  -1
+M  END
+> <PUBCHEM_COMPOUND_CID>
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+
+> <PUBCHEM_CONFORMER_RMSD>
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+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+10
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+000014D900000001
+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
+220.3
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+5335
+  -OEChem-09031415193D
+
+ 36 38  0     0  0  0  0  0  0999 V2000
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+5335
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.6
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+1 1.45
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+9 -0.01
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+4
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+9
+1 2 acceptor
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+3
+
+> <PUBCHEM_CONFORMER_ID>
+000014D700000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+61.1249
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+45.69
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+913.572
+
+> <PUBCHEM_SHAPE_VOLUME>
+235.1
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+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
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+   -2.6170   -0.5323   -0.4245 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   -0.0981    2.0914   -1.9530 H   0  0  0  0  0  0  0  0  0  0  0  0
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+ 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
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+46
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+37
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+52
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+40
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+26
+14
+30
+38
+54
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+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
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+14 -0.15
+15 -0.15
+16 -0.15
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+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
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+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
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+   -1.1693   -1.7273    0.7438 N   0  0  0  0  0  0  0  0  0  0  0  0
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+    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
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+ 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
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+2 -0.02
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+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
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+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
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+   -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
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+  5 18  1  0  0  0  0
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+ 10 13  1  0  0  0  0
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+ 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
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+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
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+    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
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+   -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
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+    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
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+    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
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+  1  2  2  0  0  0  0
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+ 15 25  1  0  0  0  0
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+ 20 30  1  0  0  0  0
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+ 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
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+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
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+12633257 1 17533517642068167025
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+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
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+   -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
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+    5.1275   -0.6797   -0.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   -0.9114    1.4900    0.7581 H   0  0  0  0  0  0  0  0  0  0  0  0
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+    3.4671    2.1850    1.3740 H   0  0  0  0  0  0  0  0  0  0  0  0
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+ 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
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+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
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+22 -0.15
+23 -0.15
+24 0.18
+3 -0.18
+30 0.15
+31 0.15
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+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
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+  5 23  1  0  0  0  0
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+  6 14  1  0  0  0  0
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+  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
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+22 0.15
+23 0.4
+24 0.4
+25 0.15
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+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
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+ 19 21  1  0  0  0  0
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+ 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
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+24 0.56
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+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
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+12236239 1 18408322185374767150
+12403259 415 18130221674585489008
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+12838862 33 18339060649374956321
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+13402501 40 18410012143304873448
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+14528608 73 18413388747977643518
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+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_VOLUME>
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+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+4993
+  -OEChem-09031415193D
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+M  END
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+> <PUBCHEM_CONFORMER_RMSD>
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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+> <PUBCHEM_PHARMACOPHORE_FEATURES>
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+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+
+> <PUBCHEM_CONFORMER_ID>
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+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_FINGERPRINT>
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+> <PUBCHEM_SHAPE_MULTIPOLES>
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+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_VOLUME>
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+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+4976
+  -OEChem-09031415193D
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+> <PUBCHEM_COMPOUND_CID>
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+> <PUBCHEM_CONFORMER_RMSD>
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+5
+1 1 cation
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+0000137000000001
+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+> <PUBCHEM_SHAPE_MULTIPOLES>
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+4.04
+1.63
+6.17
+4.12
+-0.23
+-10.32
+-0.48
+3.22
+0.59
+-0.84
+0.48
+1.4
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+871.026
+
+> <PUBCHEM_SHAPE_VOLUME>
+221.8
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+4917
+  -OEChem-09031415193D
+
+ 49 52  0     0  0  0  0  0  0999 V2000
+   -1.4866   -4.8788    0.2745 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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+ 23 25  2  0  0  0  0
+ 23 47  1  0  0  0  0
+ 24 48  1  0  0  0  0
+ 25 49  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+4917
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.8
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+32
+22
+29
+21
+3
+31
+35
+15
+18
+19
+20
+17
+2
+24
+10
+13
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+30
+14
+28
+7
+5
+16
+11
+12
+34
+23
+9
+27
+8
+25
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+31
+1 -0.18
+10 0.27
+12 0.37
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+5 -0.57
+6 0.27
+7 0.27
+8 0.27
+9 0.27
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+5.6
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+7
+1 3 cation
+1 4 cation
+1 5 cation
+6 14 16 18 20 22 24 rings
+6 15 17 19 21 23 25 rings
+6 2 5 14 15 16 17 rings
+6 3 4 6 7 9 10 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+0000133500000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+77.2673
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+35.556
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+505.26
+12.84
+5.39
+1.11
+28.97
+0.8
+0.07
+0.94
+-4.49
+-9.39
+-1.09
+1.22
+0.05
+0.89
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1054.681
+
+> <PUBCHEM_SHAPE_VOLUME>
+287.8
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+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
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+ 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
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+36
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+15
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+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
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+2 -0.87
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+3 -0.99
+31 0.15
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+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
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+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
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+    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
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+    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
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+    2.5611   -3.5021   -0.0248 C   0  0  0  0  0  0  0  0  0  0  0  0
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+   -1.8806    1.8666   -0.0312 H   0  0  0  0  0  0  0  0  0  0  0  0
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+   -1.3595   -2.3471   -0.2646 H   0  0  0  0  0  0  0  0  0  0  0  0
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+   -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
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+ 16 20  1  0  0  0  0
+ 16 35  1  0  0  0  0
+ 17 21  1  0  0  0  0
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+ 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
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+20 -0.15
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+3 -0.28
+33 0.15
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+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
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+
+> <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
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+   -7.7551    0.0222   -0.2448 C   0  0  0  0  0  0  0  0  0  0  0  0
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+    3.0943    4.2219   -0.4692 C   0  0  0  0  0  0  0  0  0  0  0  0
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+ 27 53  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+4748
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.8
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+9
+1 3 acceptor
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+0000128C00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
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+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+4746
+  -OEChem-09031415193D
+
+ 55 57  0     1  0  0  0  0  0999 V2000
+   -2.6167   -0.7223    1.1045 N   0  0  0  0  0  0  0  0  0  0  0  0
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+4746
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.8
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+5
+3
+4
+2
+6
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+4
+1 -0.9
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+7.6
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+5
+1 1 cation
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+0000128A00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+823.117
+
+> <PUBCHEM_SHAPE_VOLUME>
+231.6
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+4735
+  -OEChem-09031415193D
+
+ 49 50  0     0  0  0  0  0  0999 V2000
+    3.6669    1.6417   -0.1035 O   0  0  0  0  0  0  0  0  0  0  0  0
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+ 23 43  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+4735
+
+> <PUBCHEM_CONFORMER_RMSD>
+1
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
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+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+36
+1 -0.36
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+48 0.4
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+5 -0.85
+6 -0.85
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+10
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+10
+1 1 acceptor
+1 2 acceptor
+1 3 donor
+1 4 donor
+1 5 donor
+1 6 donor
+3 3 5 24 cation
+3 4 6 25 cation
+6 12 14 16 18 20 22 rings
+6 13 15 17 19 21 23 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+0000127F00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+83.3476
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+50.832
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
+10 15 16128660768986387053
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+0
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1006.659
+
+> <PUBCHEM_SHAPE_VOLUME>
+274.9
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+4621
+  -OEChem-09031415193D
+
+ 75 76  0     0  0  0  0  0  0999 V2000
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+4621
+
+> <PUBCHEM_CONFORMER_RMSD>
+1.6
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+3
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+14
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+9
+1 1 acceptor
+1 2 acceptor
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+34
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+0000120D00000003
+
+> <PUBCHEM_MMFF94_ENERGY>
+122.6954
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+45.671
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1373.335
+
+> <PUBCHEM_SHAPE_VOLUME>
+383.3
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+4583
+  -OEChem-09031415193D
+
+ 46 49  0     1  0  0  0  0  0999 V2000
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+4583
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.8
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+5
+2
+3
+4
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+28
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+3.8
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+13
+1 2 acceptor
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+000011E700000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+89.0159
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+66.454
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+489.37
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+-1.27
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+-1.72
+-0.41
+0.77
+0.29
+0.24
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1072.596
+
+> <PUBCHEM_SHAPE_VOLUME>
+265.8
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+4543
+  -OEChem-09031415193D
+
+ 41 43  0     0  0  0  0  0  0999 V2000
+    4.5685   -1.6438   -0.2304 N   0  0  0  0  0  0  0  0  0  0  0  0
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+ 20 41  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+4543
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.6
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+11
+18
+15
+19
+20
+12
+17
+13
+5
+3
+8
+4
+16
+2
+14
+10
+6
+9
+7
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+30
+1 -0.9
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+11 -0.15
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+14 0.14
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+4 -0.14
+5 -0.14
+6 -0.06
+7 0.03
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+9 -0.29
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+3.4
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+5
+1 1 cation
+1 1 donor
+6 4 7 10 12 15 18 rings
+6 5 8 11 13 16 19 rings
+7 2 3 4 5 6 7 8 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+20
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+000011BF00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+63.6734
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+25.386
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+406.61
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+873.036
+
+> <PUBCHEM_SHAPE_VOLUME>
+222.8
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+4539
+  -OEChem-09031415193D
+
+ 41 43  0     0  0  0  0  0  0999 V2000
+   -2.1109   -2.6635   -0.3503 F   0  0  0  0  0  0  0  0  0  0  0  0
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+   -3.8982   -0.7432    1.0170 C   0  0  0  0  0  0  0  0  0  0  0  0
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+ 22 40  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+4539
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.8
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+5
+3
+4
+2
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+27
+1 -0.19
+10 0.27
+11 0.27
+12 0.1
+13 0.1
+14 -0.15
+15 0.09
+16 0.19
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+2 -0.57
+20 -0.05
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+23 0.71
+3 -0.65
+32 0.36
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+4 -0.57
+41 0.5
+5 -0.84
+6 -0.9
+7 -0.57
+8 0.37
+9 0.37
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+4.2
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+12
+1 2 acceptor
+1 21 anion
+1 3 acceptor
+1 4 acceptor
+1 5 cation
+1 6 cation
+1 6 donor
+1 7 cation
+3 3 4 23 anion
+6 12 13 14 15 16 17 rings
+6 5 6 8 9 10 11 rings
+6 7 13 15 19 20 21 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+000011BB00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+72.0128
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+61.319
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
+10 15 18335133241776037424
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+> <PUBCHEM_SHAPE_MULTIPOLES>
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+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
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+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+4477
+  -OEChem-09031415193D
+
+ 29 30  0     0  0  0  0  0  0999 V2000
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+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+> <PUBCHEM_PHARMACOPHORE_FEATURES>
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+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
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+> <PUBCHEM_COMPONENT_COUNT>
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+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+> <PUBCHEM_CONFORMER_ID>
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+> <PUBCHEM_MMFF94_ENERGY>
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+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_FINGERPRINT>
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+> <PUBCHEM_SHAPE_MULTIPOLES>
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+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_VOLUME>
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+> <PUBCHEM_COORDINATE_TYPE>
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+5
+10
+
+$$$$
+4472
+  -OEChem-09031415193D
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
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+
+> <PUBCHEM_COMPONENT_COUNT>
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+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+
+> <PUBCHEM_CONFORMER_ID>
+0000117800000001
+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_FINGERPRINT>
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+> <PUBCHEM_SHAPE_MULTIPOLES>
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+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
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+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+4189
+  -OEChem-09031415193D
+
+ 39 41  0     1  0  0  0  0  0999 V2000
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+M  END
+> <PUBCHEM_COMPOUND_CID>
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+> <PUBCHEM_CONFORMER_RMSD>
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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+> <PUBCHEM_PHARMACOPHORE_FEATURES>
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
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+
+> <PUBCHEM_COMPONENT_COUNT>
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+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+
+> <PUBCHEM_CONFORMER_ID>
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+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
+292.2
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+4167
+  -OEChem-09031415193D
+
+ 45 48  0     1  0  0  0  0  0999 V2000
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+4167
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.6
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+8
+10
+4
+6
+2
+9
+3
+11
+7
+5
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+26
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+11 -0.14
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+3.6
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+5
+1 2 cation
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+6 2 3 5 6 8 9 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+0000104700000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+59.2986
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+25.403
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+0.65
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+-0.15
+1.42
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+962.975
+
+> <PUBCHEM_SHAPE_VOLUME>
+251
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+4135
+  -OEChem-09031415193D
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+M  END
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+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+> <PUBCHEM_PHARMACOPHORE_FEATURES>
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+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
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+> <PUBCHEM_COMPONENT_COUNT>
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+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+> <PUBCHEM_CONFORMER_ID>
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+> <PUBCHEM_MMFF94_ENERGY>
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+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_FINGERPRINT>
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+> <PUBCHEM_SHAPE_MULTIPOLES>
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+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_VOLUME>
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+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+4106
+  -OEChem-09031415193D
+
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+M  END
+> <PUBCHEM_COMPOUND_CID>
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+
+> <PUBCHEM_CONFORMER_RMSD>
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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
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+1 24 hydrophobe
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
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+
+> <PUBCHEM_COMPONENT_COUNT>
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+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+
+> <PUBCHEM_CONFORMER_ID>
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+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
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+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+4055
+  -OEChem-09031415193D
+
+ 21 22  0     0  0  0  0  0  0999 V2000
+    1.3588    2.3003   -0.0014 O   0  0  0  0  0  0  0  0  0  0  0  0
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+   -4.0921   -0.3678    0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
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+ 11 19  1  0  0  0  0
+ 12 13  2  0  0  0  0
+ 12 20  1  0  0  0  0
+ 13 21  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+4055
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.4
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+18
+1 -0.57
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+7 0.47
+8 -0.14
+9 -0.15
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+0
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+4
+1 1 acceptor
+1 2 acceptor
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+6 3 4 9 10 12 13 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+13
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+3
+
+> <PUBCHEM_CONFORMER_ID>
+00000FD700000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+32.2437
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+0.38
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+0
+-1.07
+0
+0.19
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+-0.01
+0
+0
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
+137.9
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+4046
+  -OEChem-09031415193D
+
+ 42 44  0     1  0  0  0  0  0999 V2000
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+ 22 26  1  0  0  0  0
+ 23 24  1  0  0  0  0
+ 23 41  1  0  0  0  0
+ 24 42  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+4046
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.8
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+2
+7
+8
+10
+11
+5
+4
+6
+9
+3
+1
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+28
+1 -0.34
+10 0.27
+12 0.42
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+18 -0.15
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+6 -0.34
+7 -0.68
+8 -0.9
+9 -0.62
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+5.2
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+8
+1 7 acceptor
+1 7 donor
+1 8 cation
+1 8 donor
+1 9 acceptor
+6 17 19 21 22 23 24 rings
+6 8 10 11 13 14 15 rings
+6 9 16 17 18 19 20 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+26
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+00000FCE00000002
+
+> <PUBCHEM_MMFF94_ENERGY>
+49.7742
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+40.63
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
+10165383 225 17470480741940640673
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1038.264
+
+> <PUBCHEM_SHAPE_VOLUME>
+259.4
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+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
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+    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
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+ 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
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+72
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+5
+4
+3
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+41
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+6.2
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+6
+1 2 cation
+1 3 cation
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+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>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+568.13
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+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
+
+$$$$
+4011
+  -OEChem-09031415193D
+
+ 44 47  0     0  0  0  0  0  0999 V2000
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+ 21 44  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+4011
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.6
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+4
+3
+7
+8
+5
+2
+6
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+26
+1 -0.9
+10 -0.14
+12 -0.15
+13 -0.15
+14 -0.15
+15 -0.15
+16 0.27
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+19 -0.15
+2 0.29
+20 -0.15
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+3 0.29
+31 0.15
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+33 0.15
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+37 0.15
+38 0.15
+39 0.15
+40 0.15
+41 0.36
+6 -0.14
+7 -0.14
+9 -0.14
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+4.4
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+5
+1 1 cation
+1 1 donor
+6 6 9 12 14 17 19 rings
+6 7 10 13 15 18 20 rings
+8 2 3 4 5 6 7 9 10 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+00000FAB00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+76.4633
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+25.393
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_VOLUME>
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+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+3955
+  -OEChem-09031415193D
+
+ 67 70  0     0  0  0  0  0  0999 V2000
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+> <PUBCHEM_COMPOUND_CID>
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+> <PUBCHEM_CONFORMER_RMSD>
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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
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+> <PUBCHEM_COMPONENT_COUNT>
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+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+> <PUBCHEM_CONFORMER_ID>
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+> <PUBCHEM_MMFF94_ENERGY>
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+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_FINGERPRINT>
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+> <PUBCHEM_COORDINATE_TYPE>
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+$$$$
+3948
+  -OEChem-09031415193D
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+ 23 25  1  0  0  0  0
+ 24 41  1  0  0  0  0
+ 24 42  1  0  0  0  0
+ 24 43  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+3948
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.8
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+2
+5
+6
+1
+4
+3
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+27
+1 -0.19
+10 0.37
+11 0.37
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+15 0.19
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+7 -0.9
+8 -0.57
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+4.2
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+12
+1 23 anion
+1 3 acceptor
+1 4 acceptor
+1 5 acceptor
+1 6 cation
+1 7 cation
+1 7 donor
+1 8 cation
+3 4 5 25 anion
+6 13 15 16 17 18 19 rings
+6 6 7 9 10 11 12 rings
+6 8 16 18 21 22 23 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+00000F6C00000002
+
+> <PUBCHEM_MMFF94_ENERGY>
+76.6434
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+61.319
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
+10366900 7 17275388698702491706
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+467.39
+12.3
+2.91
+0.82
+4.22
+1.67
+0.02
+-2.85
+1.9
+-1.18
+-0.3
+0.54
+0.05
+-0.77
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1010.379
+
+> <PUBCHEM_SHAPE_VOLUME>
+256
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+3926
+  -OEChem-09031415193D
+
+ 71 74  0     0  0  0  0  0  0999 V2000
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+ 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
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+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
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+    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
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+    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
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+  1  6  2  0  0  0  0
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+ 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
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+97
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+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
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+23 -0.15
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+25 1.02
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+34 0.15
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+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
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+4073 2 18187089472425859395
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+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
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+  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
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+14 0.15
+15 0.37
+16 0.36
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+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
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+ 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
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+6
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+5
+1 5 acceptor
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+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>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+8.7
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+-0.95
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1055.352
+
+> <PUBCHEM_SHAPE_VOLUME>
+291.7
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+3634
+  -OEChem-09031415193D
+
+ 49 51  0     0  0  0  0  0  0999 V2000
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+ 25 48  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+3634
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.8
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+12
+11
+21
+22
+20
+19
+13
+15
+4
+7
+9
+6
+16
+3
+14
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+2
+17
+5
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+31
+1 -0.2
+10 0.1
+11 0.27
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+14 0.4
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+5 -0.87
+6 0.27
+7 0.37
+8 0.1
+9 0.09
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+7
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+9
+1 2 acceptor
+1 3 acceptor
+1 3 donor
+1 4 cation
+1 5 cation
+1 5 donor
+6 1 9 10 14 16 18 rings
+6 16 18 22 23 24 25 rings
+6 8 9 10 13 15 17 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+4
+
+> <PUBCHEM_CONFORMER_ID>
+00000E3200000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+83.6528
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+45.697
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1045.743
+
+> <PUBCHEM_SHAPE_VOLUME>
+280.4
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+3627
+  -OEChem-09031415193D
+
+ 45 47  0     1  0  0  0  0  0999 V2000
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+3627
+
+> <PUBCHEM_CONFORMER_RMSD>
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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+4.4
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+5
+1 2 cation
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+00000E2B00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+76.6582
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
+250.4
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+3607
+  -OEChem-09031415193D
+
+ 69 69  0     1  0  0  0  0  0999 V2000
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+ 24 68  1  0  0  0  0
+ 24 69  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+3607
+
+> <PUBCHEM_CONFORMER_RMSD>
+1
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
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+98
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+13
+20
+74
+6
+11
+4
+9
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+11
+1 -0.81
+2 -0.81
+3 -0.99
+4 0.27
+44 0.36
+45 0.36
+5 0.27
+6 0.27
+7 0.54
+8 0.27
+9 0.27
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+13.2
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+11
+1 1 cation
+1 19 hydrophobe
+1 2 cation
+1 20 hydrophobe
+1 23 hydrophobe
+1 24 hydrophobe
+1 3 cation
+1 3 donor
+5 10 13 15 17 21 hydrophobe
+5 11 14 16 18 22 hydrophobe
+6 1 2 4 5 6 7 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+2
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+00000E1700000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+23.4993
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+55.851
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
+11370993 144 16877656842901974698
+11582403 64 17677874765905052727
+11725454 13 17749941168820392303
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+5252454 2 17907036297473317176
+633830 44 17274280347715743058
+7615 1 18053093214983617650
+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+478.97
+10.4
+4.42
+2.85
+0.81
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+-1.24
+6.05
+-1.64
+-3.48
+2.76
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+-0.86
+0.89
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+904.954
+
+> <PUBCHEM_SHAPE_VOLUME>
+296
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+3455
+  -OEChem-09031415193D
+
+ 65 68  0     0  0  0  0  0  0999 V2000
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+ 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
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+9
+38
+2
+19
+25
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+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
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+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
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+55 0.15
+56 0.15
+57 0.15
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+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>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+-8.57
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+-1.19
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+-0.2
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1374.296
+
+> <PUBCHEM_SHAPE_VOLUME>
+363.8
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+3442
+  -OEChem-09031415193D
+
+ 26 26  0     0  0  0  0  0  0999 V2000
+   -3.8158    1.3126    0.3391 O   0  0  0  0  0  0  0  0  0  0  0  0
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+ 12 13  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+3442
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.6
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+23
+15
+19
+6
+21
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+11
+9
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+8
+20
+18
+3
+22
+12
+7
+14
+10
+4
+2
+5
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+14
+1 -0.65
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+11 -0.15
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+9 -0.15
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+4
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+6
+1 1 acceptor
+1 2 acceptor
+1 3 acceptor
+1 8 hydrophobe
+3 1 2 13 anion
+6 3 7 9 10 11 12 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+13
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+00000D7200000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+24.1083
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+30.518
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+-0.01
+0.17
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+509.958
+
+> <PUBCHEM_SHAPE_VOLUME>
+145.6
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+3396
+  -OEChem-09031415193D
+
+ 66 70  0     1  0  0  0  0  0999 V2000
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+ 33 66  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+3396
+
+> <PUBCHEM_CONFORMER_RMSD>
+1
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+7
+9
+20
+25
+37
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+4
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+19
+38
+39
+30
+29
+3
+2
+33
+44
+21
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+45
+1 -0.19
+10 0.27
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+8.6
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+9
+1 3 acceptor
+1 4 cation
+1 5 cation
+1 6 donor
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+6 15 19 20 23 24 25 rings
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+6 5 7 8 9 10 11 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+35
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_CONFORMER_ID>
+00000D4400000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+104.0035
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+45.678
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
+10764073 3 17916325865869570465
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+6.9
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1485.75
+
+> <PUBCHEM_SHAPE_VOLUME>
+373.8
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+3386
+  -OEChem-09031415193D
+
+ 40 41  0     1  0  0  0  0  0999 V2000
+   -5.2489   -0.7521   -0.5604 F   0  0  0  0  0  0  0  0  0  0  0  0
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+ 19 38  1  0  0  0  0
+ 20 39  1  0  0  0  0
+ 21 40  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+3386
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.8
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+2
+67
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+47
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+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+31
+1 -0.34
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+4 -0.36
+40 0.15
+5 -0.9
+6 0.42
+8 -0.14
+9 0.27
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+7
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+5
+1 4 acceptor
+1 5 cation
+1 5 donor
+6 12 15 16 17 20 21 rings
+6 8 10 11 13 14 18 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+00000D3A00000002
+
+> <PUBCHEM_MMFF94_ENERGY>
+54.3998
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+25.371
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+-0.74
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+884.438
+
+> <PUBCHEM_SHAPE_VOLUME>
+238.3
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+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
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+    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
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+   -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
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+ 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
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+13 -0.05
+14 -0.15
+15 0.03
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+5 -0.57
+6 0.37
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+
+> <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
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+6 5 6 7 8 9 10 rings
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+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>
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+
+> <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
+
+$$$$
+3372
+  -OEChem-09031415193D
+
+ 56 59  0     0  0  0  0  0  0999 V2000
+    4.7264   -1.7160    0.3908 S   0  0  0  0  0  0  0  0  0  0  0  0
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+3372
+
+> <PUBCHEM_CONFORMER_RMSD>
+1
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
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+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+37
+1 -0.2
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+6 -0.81
+7 -0.81
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+9 0.27
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+8.6
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+9
+1 5 acceptor
+1 5 donor
+1 6 cation
+1 7 cation
+1 8 cation
+6 1 8 18 19 20 21 rings
+6 18 20 22 24 25 27 rings
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+6 6 7 9 10 11 12 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+00000D2C00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+81.6168
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+45.704
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+578.6
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+48.56
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+-6.23
+-13.12
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+0.96
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+0.39
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1218.434
+
+> <PUBCHEM_SHAPE_VOLUME>
+329.1
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+3336
+  -OEChem-09031415193D
+
+ 49 51  0     1  0  0  0  0  0999 V2000
+   -1.5984    2.3597   -0.0316 N   0  0  0  0  0  0  0  0  0  0  0  0
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+ 24 49  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+3336
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.8
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+7
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+5
+1 1 cation
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+00000D0800000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+70.1583
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
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+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+3229
+  -OEChem-09031415193D
+
+ 40 42  0     0  0  0  0  0  0999 V2000
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+ 22 39  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+3229
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.8
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+5
+2
+4
+3
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+26
+1 -0.19
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+4.2
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+12
+1 2 acceptor
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+00000C9D00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+66.6836
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+61.322
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
+235.1
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+3213
+  -OEChem-09031415193D
+
+ 33 36  0     0  0  0  0  0  0999 V2000
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+ 19 33  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+3213
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.4
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+7
+1 1 cation
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
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+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+
+> <PUBCHEM_CONFORMER_ID>
+00000C8D00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_FINGERPRINT>
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+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
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+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+3198
+  -OEChem-09031415193D
+
+ 39 41  0     1  0  0  0  0  0999 V2000
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+ 23 39  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+3198
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.8
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+31
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+6
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+5
+1 4 acceptor
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+6 13 20 21 22 23 24 rings
+6 9 11 12 16 17 18 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+24
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+00000C7E00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
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+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+3117
+  -OEChem-09031415193D
+
+ 36 35  0     0  0  0  0  0  0999 V2000
+    0.4366    1.2142    1.2884 S   0  0  0  0  0  0  0  0  0  0  0  0
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+3117
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.8
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+12
+1 -0.14
+10 0.3
+15 0.58
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+3 -0.38
+4 -0.38
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+6 -0.66
+7 0.3
+8 0.3
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+9
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+2
+1 3 acceptor
+1 4 acceptor
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+16
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+00000C2D00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+26.3148
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+10.149
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
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+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+2993
+  -OEChem-09031415193D
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+M  CHG  2   1   1   2   1
+M  END
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+> <PUBCHEM_CONFORMER_RMSD>
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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
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+1 3 cation
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
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+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
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+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
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+> <PUBCHEM_COMPONENT_COUNT>
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+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
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+
+> <PUBCHEM_CONFORMER_ID>
+00000BB100000001
+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
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+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+2955
+  -OEChem-09031415193D
+
+ 29 30  0     0  0  0  0  0  0999 V2000
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+2955
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.6
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+2
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+8
+1 2 acceptor
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
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+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+00000B8B00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
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+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+2913
+  -OEChem-09031415193D
+
+ 43 46  0     0  0  0  0  0  0999 V2000
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+ 21 42  1  0  0  0  0
+ 22 43  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+2913
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.6
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+2
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+32
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+8 0.03
+9 0.03
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+1
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+5
+1 1 cation
+6 1 2 3 4 5 6 rings
+6 8 11 13 17 19 21 rings
+6 9 12 14 18 20 22 rings
+7 7 8 9 11 12 15 16 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+22
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+00000B6100000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+85.3812
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+25.388
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
+10906281 52 17759200095850596908
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+447.77
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+4.95
+1.54
+9.74
+1.36
+-0.26
+-1.7
+-2.39
+-5.58
+1.67
+-0.6
+0.05
+0.36
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+987.814
+
+> <PUBCHEM_SHAPE_VOLUME>
+235.4
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+2812
+  -OEChem-09031415193D
+
+ 42 45  0     0  0  0  0  0  0999 V2000
+    0.6462   -0.1889    2.7630 Cl  0  0  0  0  0  0  0  0  0  0  0  0
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+ 25 42  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+2812
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.8
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+3
+2
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+42
+1 -0.18
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+5 -0.14
+6 -0.14
+7 -0.14
+8 0.18
+9 -0.15
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+4
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+5
+3 2 3 15 cation
+5 2 3 14 15 16 rings
+6 5 8 9 17 18 23 rings
+6 6 10 12 19 21 24 rings
+6 7 11 13 20 22 25 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+25
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+00000AFC00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+138.3281
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+25.374
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
+11578080 2 15327494933800213009
+12082328 90 8179246101282221763
+12592029 89 10303517417007518432
+133893 2 10623956130895553887
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+513532 50 8132574296897237187
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+81228 2 16477954971401907993
+9981440 41 13728609060604177542
+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+506.4
+4.38
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+1.19
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+-1
+-2.43
+-4.2
+-1.55
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+-0.13
+0.41
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1139.277
+
+> <PUBCHEM_SHAPE_VOLUME>
+265.5
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+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
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+   -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
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+ 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
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+14 -0.15
+15 -0.15
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+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
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+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
+
+$$$$
+2798
+  -OEChem-09031415193D
+
+ 60 60  0     0  0  0  0  0  0999 V2000
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+M  CHG  1   2   1
+M  END
+> <PUBCHEM_COMPOUND_CID>
+2798
+
+> <PUBCHEM_CONFORMER_RMSD>
+1.2
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+3
+56
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+61
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+17
+1 -0.18
+14 0.14
+16 -0.14
+19 -0.15
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+57 0.15
+58 0.15
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+6 0.5
+60 0.15
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+13
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+4
+1 18 hydrophobe
+1 2 cation
+5 7 9 13 15 17 hydrophobe
+6 16 19 20 21 22 23 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+00000AEE00000003
+
+> <PUBCHEM_MMFF94_ENERGY>
+57.1836
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+20.297
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
+10 15 12031792478978986671
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+902.937
+
+> <PUBCHEM_SHAPE_VOLUME>
+290
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+2794
+  -OEChem-09031415193D
+
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+2794
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.8
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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+5
+4
+3
+6
+2
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+11
+1 3 cation
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+33
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+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
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+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+3
+
+> <PUBCHEM_CONFORMER_ID>
+00000AEA00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
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+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
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+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+2788
+  -OEChem-09031415193D
+
+ 18 19  0     0  0  0  0  0  0999 V2000
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+2788
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.4
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+0
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+5
+1 1 hydrophobe
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+6 5 6 7 8 10 11 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+13
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+3
+
+> <PUBCHEM_CONFORMER_ID>
+00000AE400000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+37.5459
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+25.403
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+0.03
+0
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+563.132
+
+> <PUBCHEM_SHAPE_VOLUME>
+158.9
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+2782
+  -OEChem-09031415193D
+
+ 43 46  0     0  0  0  0  0  0999 V2000
+    5.6431   -2.3962    1.1027 Cl  0  0  0  0  0  0  0  0  0  0  0  0
+   -2.9420   -1.4410    0.4257 N   0  0  0  0  0  0  0  0  0  0  0  0
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+ 21 42  1  0  0  0  0
+ 22 23  1  0  0  0  0
+ 22 43  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+2782
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.8
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+2
+21
+4
+24
+20
+6
+22
+3
+23
+19
+25
+14
+1
+13
+5
+26
+18
+9
+17
+10
+15
+16
+11
+12
+7
+8
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+29
+1 -0.18
+10 0.01
+11 -0.15
+12 0.4
+13 0.23
+14 -0.14
+15 -0.15
+16 -0.15
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+4 -0.57
+40 0.15
+41 0.15
+42 0.15
+43 0.15
+5 0.27
+6 0.27
+9 0.45
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+5
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+6
+1 2 cation
+3 3 4 10 cation
+5 2 5 6 7 8 rings
+5 3 4 10 11 13 rings
+6 11 13 15 16 17 18 rings
+6 14 19 20 21 22 23 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+23
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+00000ADE00000002
+
+> <PUBCHEM_MMFF94_ENERGY>
+48.0461
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+30.56
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
+10006869 2 18341887541810719710
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+9981440 41 17256529617423143144
+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+460.26
+8.83
+5.57
+1.1
+2.33
+6.99
+-0.05
+-13.35
+0.92
+-1.65
+1.2
+0.19
+0.2
+-1.27
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+998.159
+
+> <PUBCHEM_SHAPE_VOLUME>
+256
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+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
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+   -1.7586    0.4786    0.0260 C   0  0  0  0  0  0  0  0  0  0  0  0
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+    1.0251   -2.9710   -1.5368 H   0  0  0  0  0  0  0  0  0  0  0  0
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+   -0.0718   -2.9133    1.3877 H   0  0  0  0  0  0  0  0  0  0  0  0
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+   -5.4362   -2.0558    1.1042 H   0  0  0  0  0  0  0  0  0  0  0  0
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+   -6.8602   -0.4802    0.0377 H   0  0  0  0  0  0  0  0  0  0  0  0
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+ 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>
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+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+988.02
+
+> <PUBCHEM_SHAPE_VOLUME>
+248
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+2726
+  -OEChem-09031415193D
+
+ 40 42  0     0  0  0  0  0  0999 V2000
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+2726
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.6
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+4.4
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+5
+1 3 cation
+1 4 cation
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+6 8 10 12 14 18 20 rings
+6 9 11 13 15 19 21 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+00000AA60000000C
+
+> <PUBCHEM_MMFF94_ENERGY>
+71.7033
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+25.402
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+889
+
+> <PUBCHEM_SHAPE_VOLUME>
+245.9
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+2351
+  -OEChem-09031415193D
+
+ 61 63  0     1  0  0  0  0  0999 V2000
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+ 27 61  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+2351
+
+> <PUBCHEM_CONFORMER_RMSD>
+1
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
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+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+7
+1 1 acceptor
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+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
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+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+1
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+0000092F00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+77.6975
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
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+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+2335
+  -OEChem-09031415193D
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+M  CHG  1   3   1
+M  END
+> <PUBCHEM_COMPOUND_CID>
+2335
+
+> <PUBCHEM_CONFORMER_RMSD>
+1.2
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+1 -0.56
+13 0.5
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+7 -0.14
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+12
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+7
+1 1 acceptor
+1 2 acceptor
+1 3 cation
+3 4 8 9 hydrophobe
+4 5 10 11 12 hydrophobe
+6 20 24 25 28 29 30 rings
+6 7 15 16 21 22 23 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+30
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+0000091F00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+124.4113
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+35.525
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1224.808
+
+> <PUBCHEM_SHAPE_VOLUME>
+351.4
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+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
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+    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
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+   -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
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+    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
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+ 18 25  1  0  0  0  0
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+M  CHG  2   2  -1   9   1
+M  END
+> <PUBCHEM_COMPOUND_CID>
+2265
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.6
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
+14
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+18
+13
+5
+8
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+9
+10
+12
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+2
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+23
+1 -0.16
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+9 0.96
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+3
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+11
+1 2 acceptor
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+3 4 6 15 cation
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+5 4 6 11 14 15 rings
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+
+> <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>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
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+
+> <PUBCHEM_SHAPE_VOLUME>
+193.6
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+2247
+  -OEChem-09031415193D
+
+ 65 69  0     0  0  0  0  0  0999 V2000
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+2247
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+> <PUBCHEM_CONFORMER_RMSD>
+1
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+> <PUBCHEM_CONFORMER_DIVERSEORDER>
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+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+45
+1 -0.19
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+9.2
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+9
+1 2 acceptor
+1 3 cation
+1 4 donor
+4 4 5 6 14 cation
+5 5 6 14 16 18 rings
+6 15 21 22 26 27 30 rings
+6 16 18 19 23 24 25 rings
+6 20 28 29 31 32 33 rings
+6 3 7 8 9 10 11 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+34
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+2
+
+> <PUBCHEM_CONFORMER_ID>
+000008C700000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+79.9811
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+45.781
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+666.64
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1448.379
+
+> <PUBCHEM_SHAPE_VOLUME>
+367.3
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+2160
+  -OEChem-09031415193D
+
+ 44 46  0     0  0  0  0  0  0999 V2000
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+ 21 44  1  0  0  0  0
+M  END
+> <PUBCHEM_COMPOUND_CID>
+2160
+
+> <PUBCHEM_CONFORMER_RMSD>
+0.6
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+3
+17
+13
+12
+16
+6
+8
+10
+18
+15
+19
+5
+11
+7
+4
+14
+9
+1
+2
+21
+20
+
+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
+30
+1 -0.81
+10 0.14
+11 -0.15
+12 -0.15
+13 -0.15
+14 -0.15
+15 0.27
+16 -0.15
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+18 -0.15
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+38 0.15
+4 -0.06
+5 -0.14
+6 -0.14
+7 0.03
+8 0.03
+9 -0.29
+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+3.4
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+4
+1 1 cation
+6 5 7 11 13 16 18 rings
+6 6 8 12 14 17 19 rings
+7 2 3 4 5 6 7 8 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+21
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+0000087000000003
+
+> <PUBCHEM_MMFF94_ENERGY>
+74.9208
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+20.311
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
+427.19
+5.97
+4.24
+1.78
+3.2
+2.35
+0.27
+-6.79
+0.8
+-4.59
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+-0.19
+0.3
+1.72
+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+915.899
+
+> <PUBCHEM_SHAPE_VOLUME>
+234.8
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$
+2157
+  -OEChem-09031415193D
+
+ 60 62  0     0  0  0  0  0  0999 V2000
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+M  END
+> <PUBCHEM_COMPOUND_CID>
+2157
+
+> <PUBCHEM_CONFORMER_RMSD>
+1.4
+
+> <PUBCHEM_CONFORMER_DIVERSEORDER>
+1
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+> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
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+
+> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
+11
+
+> <PUBCHEM_PHARMACOPHORE_FEATURES>
+10
+1 1 hydrophobe
+1 2 hydrophobe
+1 22 hydrophobe
+1 3 acceptor
+1 4 acceptor
+1 5 acceptor
+1 6 cation
+5 3 8 9 11 12 rings
+6 11 12 19 21 26 27 rings
+6 20 25 28 29 30 31 rings
+
+> <PUBCHEM_HEAVY_ATOM_COUNT>
+31
+
+> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_DEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
+0
+
+> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
+0
+
+> <PUBCHEM_COMPONENT_COUNT>
+1
+
+> <PUBCHEM_CACTVS_TAUTO_COUNT>
+1
+
+> <PUBCHEM_CONFORMER_ID>
+0000086D00000001
+
+> <PUBCHEM_MMFF94_ENERGY>
+72.432
+
+> <PUBCHEM_FEATURE_SELFOVERLAP>
+50.848
+
+> <PUBCHEM_SHAPE_FINGERPRINT>
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+
+> <PUBCHEM_SHAPE_MULTIPOLES>
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+
+> <PUBCHEM_SHAPE_SELFOVERLAP>
+1305.407
+
+> <PUBCHEM_SHAPE_VOLUME>
+379.3
+
+> <PUBCHEM_COORDINATE_TYPE>
+2
+5
+10
+
+$$$$