14222
1
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40
7
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
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3
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13
2
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14
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6
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13
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1
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1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
5
10
1
2
3
4
5
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-0.0135
-1.1321
1.2554
-0.1704
-2.4839
1.5336
0.9511
-2.4553
-3.6597
1.5385
2.8583
0.9861
0.7918
-1.17
-1.0414
1.2782
2.1098
-0.2038
-1.1006
-2.7045
0.7691
1.9274
-2.2319
-3.4278
-1.7129
-3.5622
-4.6099
-3.7089
2.2874
1.7765
0.5635
3.7058
3.018
2.8624
0.0247
1.751
1.2299
-0.1467
1.6157
0.7887
0.0102
0.8287
0.5608
-1.373
0.3281
1.9668
-2.2907
0.3064
1.1825
1.9229
2.5469
-2.2526
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0.8627
1.8632
0.5923
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2.6781
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1.2981
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2.2188
0.7893
1.1897
1.2176
2.9101
1.6355
1.925
3.5567
2.607
-2.5568
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1.4253
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1.4243
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1.4081
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-1.7625
-0.35
-1.7354
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1.8338
1.823
1.8133
-0.2449
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1.801
1.8358
1.8297
-0.3005
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1.8365
1.7915
1.7899
-0.237
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-1.6913
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000378E00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
19.2126
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
20.297
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1 1 18410011030913774804
13681431 1 18122344575367387506
14817 1 9924666872615173882
15906896 17 17755862266041789834
16945 1 18266476324874079719
18410436 195 17836637535673424885
20645476 183 18118403084196963780
20645477 70 18336257939387332143
20711985 344 17471848581628569928
21524375 3 18338796848204278733
21930827 45 17910114947210413400
23419403 2 17395916063896455362
2748010 2 18263942092358828351
305870 269 18410566305818913437
528862 383 18337380552668207899
68419 9 17557669660238242279
7364860 26 18340201878251758389
7615 1 17773588326960997257
81228 2 17474106982448234541
81539 233 18334008415299788669
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
262.55
4.05
3.97
1.27
3.58
3.49
0.55
-3.53
-0.23
-3.52
-0.28
-0.02
-0.01
-0.01
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
478.513
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
171.5
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
4
1 -0.81
2 0.27
3 0.27
4 0.27
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
4
1 1 cation
3 5 8 9 hydrophobe
3 6 10 11 hydrophobe
3 7 12 13 hydrophobe
13
0
0
0
0
0
0
0
1
1