11341443
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72
14
8
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13
11
14
15
37
1
1
14
11
16
13
38
2
1
15
2
13
3
17
2
1
17
15
20
18
41
2
1
2
5
10
1
2
3
4
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4.1258
1.1356
1.27
2.5555
-3.9474
-3.7679
-0.7517
-2.7348
-1.3716
-2.1446
-2.0756
0.2594
-0.8708
-1.4467
0.4479
-0.7394
0.3127
-0.205
-0.2138
1.6535
-3.3068
-0.7097
-0.7305
5.1126
-1.2127
-1.2229
5.0088
4.1275
5.2024
4.4312
6.5433
-5.2436
-1.7544
-1.8171
-3.3393
-2.5799
-1.0171
-1.9862
-1.4606
-0.2185
-0.3961
1.5204
2.0415
0.9388
-0.7431
-1.5619
5.0208
6.0403
4.4969
5.1467
3.5917
3.6347
5.726
5.7536
4.2102
4.9897
3.4096
4.3777
6.5482
7.1244
7.0914
-5.635
-5.1704
-5.9214
-2.7362
-1.4969
-4.0955
-3.8264
-2.587
-2.8939
-1.7641
-3.4329
-0.0989
-1.6814
-3.3914
-0.4844
-1.7663
-3.7342
0.8332
4.226
4.2618
0.7268
-2.1393
-0.7161
-2.9237
-2.4445
-2.318
-1.3458
-1.2678
0.0657
0.2999
-1.0213
-2.6525
1.0406
1.504
0.582
2.2392
2.4704
-1.6384
1.1802
-0.472
1.8505
0.9466
-2.1654
3.7201
1.4537
5.4577
-0.5968
-3.9551
-3.1277
-0.6261
-1.7861
-1.6642
-0.3205
-1.9536
-3.6558
1.6829
3.0209
-2.4215
-1.4133
-2.0335
1.4232
0.7985
2.1015
-1.3789
-0.0743
-0.7701
2.2451
1.6469
2.6526
1.72
1.3404
0.0791
-1.372
-3.0868
-2.2975
1.5367
2.4517
5.7284
5.3341
6.2507
-1.0611
-1.1915
-0.5864
0.9665
-1.5213
0.0581
0.5008
0.2527
-0.9181
2.4175
-0.52
-2.3745
4.3323
-0.9273
-2.0491
-0.8883
-2.1753
-0.4207
-2.9202
0.7289
0.2002
-1.1915
1.4434
-0.567
1.0706
-1.6853
-0.4828
0.5663
-0.808
1.5995
2.3458
-1.6085
-1.0429
-0.0282
0.7117
-1.3292
3.1431
-0.9289
4.0498
-0.5947
-2.8161
-3.3236
-3.7786
1.4681
2.2766
1.8708
0.9335
-2.7583
1.2349
0.8362
1.8836
2.4821
2.6586
3.2201
2.0224
-1.2841
-2.4691
-1.9691
-1.9003
-1.3872
-0.2973
0.7482
-0.8713
0.3568
1.354
1.2971
-0.1368
2.5487
3.46
-0.1874
-1.9007
-0.9714
4.9885
3.6291
3.3643
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00AD0E8300000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
133.6161
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
51.826
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10764073 3 14690642513156449574
11578080 2 17833298340198212137
11582403 64 17101705246253406341
12058002 1 17767722642094570926
12160290 23 17988630909509899846
12422481 6 18130519620661721559
12788726 201 18335691797824816974
14955137 171 18046633570690069599
15439362 3 17764577730365688564
15484559 13 17624107444146758356
15840311 113 17843689004785923003
1813 80 18125710442732928070
20600515 1 18054791951136294174
21330990 113 17203059589601351342
27425 322 17390785570964367101
3552219 110 17984152718940571664
4058900 60 17694779623342290336
460360 51 18269265760848443502
469060 322 18335421313331728714
46939830 39 18269274733156243201
59444896 2 17621919738198264849
6086070 43 18048013458537413815
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
696.29
9.57
5.3
3.41
13.31
5.51
3.46
-0.4
1.32
-8.48
-3.32
-2.26
0.44
0.09
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1450.235
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
405.9
Conformer
RMSD
7
2009.12.11
1.2
Diverse Conformer
ID List
6
2012.02.08
1
6
3
10
4
2
5
14
12
8
9
7
11
13
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
38
1 0.54
10 -0.56
11 -0.36
12 -0.49
13 -0.05
14 -0.05
15 0.65
16 0.46
17 0.14
18 -0.14
19 0.1
2 -0.26
20 0.28
21 0.78
22 0.08
23 -0.15
24 -0.08
25 -0.15
26 0.09
27 -0.08
28 -0.08
3 -0.68
32 0.28
33 0.63
34 0.56
35 0.28
36 0.28
37 0.1
38 0.1
4 -0.58
44 0.4
45 0.15
46 0.15
5 -0.43
6 -0.57
7 -0.36
8 -0.43
9 -0.57
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
11.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
10
1 10 acceptor
1 3 acceptor
1 3 donor
1 6 acceptor
1 7 acceptor
1 9 acceptor
4 24 29 30 31 hydrophobe
6 18 19 22 23 25 26 rings
6 2 12 15 17 18 19 rings
7 2 11 12 13 14 15 16 rings
36
4
4
0
0
0
0
0
1
1