79025
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
8
8
8
8
8
8
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
5
5
6
6
7
7
7
8
8
9
9
10
10
11
12
12
9
11
7
20
8
21
10
22
11
23
12
24
8
9
13
10
14
12
15
11
16
17
18
19
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
7
2
8
9
13
1
1
8
3
7
10
14
1
1
9
1
7
12
15
1
1
10
4
11
8
16
2
1
11
1
10
5
17
2
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
-0.7963
-0.5345
2.1022
2.8396
0.5453
-3.4321
-0.2129
1.2275
-1.1906
1.561
0.5008
-2.61
-0.2879
1.405
-1.2277
1.6278
0.7059
-2.6545
-3.0048
0.0018
1.9628
2.7869
0.7708
-3.073
-1.0834
2.3604
1.8449
-0.9429
-2.035
-0.6821
1.2445
0.8283
0.0901
-0.4949
-1.5606
0.4307
1.5719
0.7692
-0.1509
-0.3236
-2.4354
0.635
1.2962
3.1142
2.6422
-1.1193
-1.2937
-1.441
-0.5826
0.7061
-0.3108
-0.0664
1.1247
-0.0417
-0.1209
0.1841
0.1376
-0.5021
-0.2198
-0.3082
-1.166
1.2646
1.2082
-1.5834
-0.8455
-1.3832
0.2315
0.4084
0.2273
0.8883
1.7096
-0.5325
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000134B100000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
28.3635
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
60.959
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10353120 184 18340781333616857334
12423570 1 17606110925464283884
13380535 76 18122058964659041140
16945 1 18269848539968966750
18185500 45 17976824181508946090
193761 8 17547856256751155463
20645477 70 18412539921349845567
21040471 1 18194680603666675308
23235685 24 18266454502193065684
23552423 10 18335986367851007133
241688 4 17906741293338126186
2748010 2 18267591392979059214
5084963 1 18272653415648321344
528862 383 18261664977928714008
63268167 104 18342178929065670657
66348 1 18051691044803933108
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
211.74
3.55
2.15
0.76
1.73
0.49
-0.08
-0.46
0.36
-0.58
-0.4
-0.05
-0.12
-0.19
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
421.831
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
123
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
2
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
17
1 -0.56
10 0.28
11 0.56
12 0.28
2 -0.68
20 0.4
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.68
6 -0.68
7 0.28
8 0.28
9 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
12
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
1 6 acceptor
1 6 donor
6 1 7 8 9 10 11 rings
12
5
5
0
0
0
0
0
1
1