6306
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
8
8
7
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
3
4
4
4
4
5
5
6
6
6
7
7
7
8
8
8
9
22
9
5
20
21
5
6
7
10
9
11
8
12
13
14
15
16
17
18
19
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
4
5
7
6
10
2
1
5
3
4
9
11
1
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
1.7318
2.2594
0.6284
-0.8499
0.5599
-1.3284
-1.8909
-2.7052
1.5949
-0.8062
0.8584
-0.6102
-1.3472
-1.5242
-2.1186
-2.8257
-2.7682
-2.9027
-3.4975
0.4726
1.5632
2.4077
1.0709
0.4785
-1.6112
-0.1966
-0.8012
0.7162
-1.2949
1.3375
0.3007
0.424
-1.42
1.5338
0.1596
-1.9957
-1.865
-0.8738
1.8589
2.0653
0.5847
-1.0328
-2.0056
1.7712
-1.2228
0.9014
0.9265
-0.5113
-0.2932
0.6425
-0.7794
0.4485
-0.1121
-1.4171
-1.1465
0.776
1.5865
-1.5374
0.1273
-1.1625
-0.5118
1.2424
0.4911
1.7505
1.026
-1.1008
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000018A200000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
8.591
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
35.58
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
14390081 3 17988923340795149985
15775835 57 18342177743407050089
18185500 45 18410566280106755181
20653085 51 18130244734222865096
20711978 78 16950847990193428539
21040471 1 18201444623196706381
23552423 10 18410576175601031871
24536 1 18187651335593753062
29004967 10 17168424844207875553
5084963 1 18188757461608289094
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
168.5
3.29
1.53
1.05
0.65
0.29
-0.04
-1.32
0.1
0.61
0.06
-0.36
0.02
-0.55
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
311.09
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
106.1
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
8
15
2
4
16
10
14
5
7
12
13
6
9
11
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
8
1 -0.65
2 -0.57
20 0.36
21 0.36
22 0.5
3 -0.99
5 0.33
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
2012.05.21
7
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 7 hydrophobe
1 8 hydrophobe
3 1 2 9 anion
9
2
2
0
0
0
0
0
1
1