111064
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
8
8
8
8
8
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
5
6
6
6
7
7
8
8
9
9
7
10
6
16
8
17
9
18
10
7
8
11
9
12
10
13
14
15
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
6
2
8
7
11
2
1
7
1
6
9
12
1
1
8
3
10
6
13
2
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
-0.5053
0.8946
2.4421
-3.1631
1.3958
0.2273
-1.0038
1.0699
-2.0762
0.7186
-0.0022
-1.428
0.7341
-1.7163
-2.4458
1.6474
2.732
-2.822
-0.8415
1.7921
0.4209
-0.4079
-2.0593
1.2279
0.4693
0.1338
0.3202
-1.0555
2.0463
0.8986
-0.0867
-0.2287
1.2973
2.3071
0.61
-1.2715
0.7023
1.0199
-0.7608
-0.1656
0.2744
-0.1089
0.3592
-0.7322
-0.7102
0.1219
-0.7981
1.2738
-1.7514
-1.5861
-1.0346
0.6828
0.1476
0.1237
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0001B1D800000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
14.3294
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.611
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12423570 1 13573309996558912488
12897270 3 18261393377482665821
137420 1 13989225618667407638
14128692 85 18118966892879781806
16945 1 18187943767063574012
18185500 45 17541663815885104083
21040471 1 17976257159810607053
23552423 10 18044379318328245151
2748010 2 17904490944980709287
29004967 10 18342449301462198323
5084963 1 18263369246948514949
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
176.45
2.97
1.62
0.89
1.88
0.21
0
0.38
-0.72
-0.8
0.41
-0.11
-0.18
-0.01
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
357.869
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
103.8
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
1
5
2
4
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
13
1 -0.43
10 0.66
16 0.4
17 0.4
18 0.4
2 -0.68
3 -0.68
4 -0.68
5 -0.57
6 0.28
7 0.28
8 0.34
9 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
1.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
8
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
5 1 6 7 8 10 rings
10
3
3
0
0
0
0
0
1
6