240
1
2
3
4
5
6
7
8
9
10
11
12
13
14
8
6
6
6
6
6
6
6
1
1
1
1
1
1
1
2
2
2
3
3
4
4
5
5
6
6
7
8
8
3
4
8
5
9
6
10
7
11
7
12
13
14
2
2
1
1
1
1
2
1
2
1
1
1
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
2.8466
0.5644
-0.3437
0.1013
-1.7147
-1.2698
-2.1777
1.9937
0.0016
0.7902
-2.4218
-1.6308
-3.2452
2.2986
-0.387
0.2371
1.296
-1.0787
1.0393
-1.3354
-0.2764
0.505
2.3267
-1.9194
1.8637
-2.3599
-0.4764
1.5653
0.0002
0
0
0
0.0001
-0.0001
0
-0.0003
0
-0.0001
0.0001
-0.0001
0
-0.0006
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000000F000000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
18.0728
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
16714656 1 18409731763581766061
18185500 45 18263078975662380655
21040471 1 18338797793165636005
23552423 10 18187929525178951646
29004967 10 16200157598908099156
369184 2 15195566792725449510
5084963 1 18412544318583771616
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
158.77
3.12
1.41
0.6
1.61
0.02
0
0.14
0
-0.45
0
-0.03
-0.01
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
329.455
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
90.5
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
1
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 0.06
2 0.09
3 -0.15
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 0.42
9 0.15
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 5 6 7 rings
8
0
0
0
0
0
0
0
1
1