7410
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
8
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
2
2
2
3
3
4
4
5
6
6
7
7
8
9
9
9
5
3
4
5
6
10
7
11
9
8
12
8
13
14
15
16
17
2
2
1
1
1
1
2
1
1
2
1
1
1
1
1
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
2.3824
0.2856
-0.3633
-0.4592
1.7385
-1.7571
-1.853
-2.502
2.5282
0.173
0.0253
-2.2631
-2.4332
-3.5872
2.313
3.5985
2.3133
-1.1634
-0.044
1.1908
-1.2233
-0.1016
1.2462
-1.1679
0.0668
1.1963
2.1344
-2.1961
2.2073
-2.086
0.11
1.7744
0.965
1.7735
0.0004
-0.0003
-0.0001
-0.0002
-0.0003
0.0002
0
0.0002
0.0001
-0.0001
-0.0003
0.0003
0.0001
0.0004
-0.9025
-0.0003
0.9032
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00001CF200000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
23.4732
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10.148
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10857977 72 18266732670028855049
12897270 3 18339363075444515764
12932764 1 17603582985049344144
14325111 11 18410856542628946305
14390081 3 18342455988731767352
16945 1 18266741466158813189
19973954 147 18411421695916440712
20871998 184 18129668645927828751
21040471 1 18338798896977460353
23552423 10 18261112976015897598
2748010 2 18410575080394492061
29004967 10 18262805201556750698
369184 2 18410572890061391257
5084963 1 18272084937950690297
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
179.35
3.67
1.55
0.61
1.07
0.02
0
0.18
0
-0.04
0
-0.02
0.01
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
371.082
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
103.3
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
1
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
14
1 -0.57
10 0.15
11 0.15
12 0.15
13 0.15
14 0.15
2 0.09
3 -0.15
4 -0.15
5 0.42
6 -0.15
7 -0.15
8 -0.15
9 0.06
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
1
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
2
1 1 acceptor
6 2 3 4 6 7 8 rings
9
0
0
0
0
0
0
0
1
2