4807
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
8
8
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
2
3
3
3
4
4
5
5
6
6
7
7
8
9
10
9
10
4
5
9
6
10
7
11
8
12
8
13
14
15
16
2
2
1
2
1
2
1
1
1
1
1
2
1
1
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
2.6107
-2.6099
0.6928
-0.6928
1.3855
-1.3859
0.6924
-0.6932
1.445
-1.4446
2.4648
-2.4651
1.2314
-1.2326
0.9262
-0.9257
-1.5581
-1.559
-0.205
-0.2052
1.0031
1.0027
2.211
2.2108
-1.4499
-1.4504
1.0251
1.0243
3.1518
3.1515
-2.3278
-2.3281
-0.219
0.2196
0.0794
-0.08
0.1595
-0.1595
0.0799
-0.0797
0.1667
-0.1669
0.2879
-0.2878
0.1429
-0.1423
0.5845
-0.585
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000012C700000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
28.6289
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
15.223
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1 1 17689996060650346487
12716758 59 17764586517436441130
161256 15 18339365278520002540
16945 1 18410572872765867236
193761 8 18410854360617027716
20871998 184 18128814136245609214
20871998 22 18413114973772215118
21040471 1 17546159706220160602
23552423 10 18260833700130780510
241688 4 18409448059490713841
2748010 2 18411129238539328404
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
194.06
2.68
2.66
0.62
0.01
0.79
0
-1.8
0
-0.01
0
0
0.01
0.16
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
408.073
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
109.2
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
1
4
3
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
16
1 -0.57
10 0.42
11 0.15
12 0.15
13 0.15
14 0.15
15 0.06
16 0.06
2 -0.57
3 0.09
4 0.09
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.42
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
3
1 1 acceptor
1 2 acceptor
6 3 4 5 6 7 8 rings
10
0
0
0
0
0
0
0
1
1