525
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
8
8
8
8
8
6
6
6
6
1
1
1
1
1
1
1
1
2
2
3
3
4
5
6
6
6
7
7
7
6
13
8
14
9
15
8
9
7
8
10
9
11
12
1
1
1
1
1
1
2
2
1
1
1
1
1
1
6
1
7
8
10
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
0.3372
2.1682
-2.8501
2.7125
-2.2714
0.5015
-0.5472
1.9036
-1.9543
0.385
-0.4502
-0.4108
0.9434
3.0733
-3.7749
-1.6121
1.3843
0.9616
-0.4593
-0.8603
-0.3119
0.6095
0.1627
0.1255
-0.3858
1.6237
0.6447
-2.2083
1.691
0.6755
0.1837
-0.5735
0.5769
0.6339
-0.6571
-0.3668
0.2539
-0.0423
-0.0088
-1.4534
-0.1486
1.3418
-0.2885
-0.3523
0.4185
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000020D00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
4.6897
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.724
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12932764 1 16877940542249549754
14325111 11 18411138056218021708
14390081 3 17632856399960245545
21040471 1 18340770441759155382
23552423 10 18340491075384878263
29004967 10 15936407840532589700
3248919 1 18272930522664417055
5084963 1 18410564098289729548
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
155.87
4.02
1.23
0.73
0.5
0.12
-0.01
-0.69
0.29
-0.09
-0.03
-0.02
-0.02
-0.52
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
299.38
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
94.4
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
7
13
12
8
3
9
10
11
6
2
5
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
12
1 -0.68
13 0.4
14 0.5
15 0.5
2 -0.65
3 -0.65
4 -0.57
5 -0.57
6 0.34
7 0.06
8 0.66
9 0.66
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
3
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
8
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 2 4 8 anion
3 3 5 9 anion
9
1
0
1
0
0
0
0
1
1