60189974
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13
5
-1
2
1
8
5
12
9
38
2
1
2
5
10
1
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-2.0279
-2.0994
-3.5256
3.9495
-0.8545
4.8878
1.6858
-1.1691
0.1091
0.4112
1.0229
-1.6628
-1.1795
0.469
2.2734
2.5524
-3.1307
-0.4188
4.6514
6.2564
-2.2362
-0.2402
-0.3826
5.0016
6.6349
6.4222
3.8595
-1.6142
-2.4723
-0.0813
-3.7353
-4.4647
-5.8289
-5.6132
-2.1348
-0.9392
-4.3758
-1.919
0.2191
1.1213
-1.5835
-1.039
2.9905
-3.3522
-3.7487
6.3282
6.9271
5.2968
3.6314
0.3461
-1.7691
0.4678
-0.8088
0.0471
-1.0353
0.4922
-2.923
-2.8417
4.2934
4.9003
7.6797
6.0174
7.1426
6.6153
-1.8625
0.8443
-4.5755
-3.9509
-6.5428
-6.2419
-4.4731
-6.4655
-5.4485
-2.7878
-0.6779
-4.0407
-3.9495
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-1.4565
1.3571
-2.79
0.7914
1.161
-1.3658
-0.6323
-2.8276
-1.4794
-1.2438
-5.1544
0.6749
-1.0313
0.2977
-1.6079
1.6569
0.1224
1.292
-6.0399
-6.004
-4.3903
1.0465
2.2467
1.5951
0.8637
1.9767
2.9267
2.2872
3.2653
2.2926
2.9536
4.4383
3.5571
3.2375
4.4446
-1.0023
-2.9894
-3.5698
-0.2165
-1.7881
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-2.6392
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1.7992
0.4256
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-6.6819
-6.7909
-5.4447
-6.6378
-5.1326
-3.7925
-3.82
-5.4499
-6.5733
1.8843
0.5075
2.5575
3.1513
0.7783
2.3248
1.4948
2.0476
1.3061
2.1819
2.5456
2.7679
-1.6698
4.8721
4.9974
4.2928
3.7255
5.3269
-0.6313
-2.0198
2.7854
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1.3129
0.4194
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1.429
0.4065
0.7657
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1.0868
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1.4813
1.9294
0.4291
1.7958
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0.3168
1.6043
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1.5146
2.1583
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1.6773
2.0263
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1.1689
0.8146
-1.6675
-0.7223
0.7854
0.9102
0.1902
1.7338
-1.0506
-1.1339
2.1712
2.1207
1.1706
1.7053
0.3444
1.9542
2.8778
0.3213
0.3637
1.9265
2.5898
-1.1804
2.1227
-0.7843
-2.2073
-0.7101
-2.4345
2.8337
-0.6396
-2.097
1.9768
3.0927
0.192
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
03966D1600000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
118.651
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.829
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10074138 170 18267277963835972440
10290309 65 18338531745669553626
10675989 125 17689716364118124773
11062273 23 18269846470185321462
11136131 41 18189327967016469259
11991303 11 18408038516028782956
12160290 23 18124063288304130790
12293681 160 17988638541292602545
12608794 3 18197797672446014897
12788726 201 18117009977273382442
13140716 1 17910692169508639490
13165054 49 17769622589966159078
14068700 675 17341255144486263223
15775530 1 17843714113286172278
16993438 75 18341887558304936383
19304144 158 17897435109222426517
19319366 153 18197767805206567181
21049683 118 18196064717487408616
21304303 282 18338784684946905471
3886686 26 18339074866830081818
4017518 198 18194967345012529614
4149490 64 17827363181675860905
4409770 3 18337113457685122385
5080951 261 17632293523374859014
508180 173 15880683139634012637
57527295 17 17985530184374248733
59444896 2 17899099825011853923
6058803 2 17896321492952906172
6695519 79 18197801924495598473
9981440 41 18336266739268783107
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
732.74
11.89
8.98
2.09
12.45
15.49
-0.5
-20
1.28
-10.94
-0.86
0.24
-0.2
2.26
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1561.549
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
411.2
Conformer
RMSD
7
2012.05.21
1.2
Diverse Conformer
ID List
6
2012.05.21
1
14
10
15
9
5
13
2
8
4
12
16
6
11
3
7
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
35
1 0.37
10 0.41
11 -0.14
13 0.19
14 0.31
15 -0.15
16 0.4
17 0.28
19 0.3
2 -0.5
20 0.3
27 0.54
28 -0.15
29 0.03
3 -0.68
30 -0.15
31 -0.17
32 0.14
34 0.14
35 -0.15
36 -0.15
37 -0.29
4 -0.57
43 0.15
5 -0.6
6 -0.66
65 0.15
66 0.15
7 -0.62
71 0.4
74 0.15
75 0.15
76 0.15
8 0.41
9 -0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
10.4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
10
1 3 acceptor
1 3 donor
1 4 acceptor
1 7 acceptor
4 13 21 22 23 hydrophobe
5 31 32 33 34 37 rings
5 5 8 9 10 11 rings
6 18 28 29 30 35 36 rings
6 6 19 20 24 25 26 rings
6 7 9 11 14 15 16 rings
37
2
2
0
0
0
0
0
1
1