6027
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
8
8
8
8
8
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
5
5
6
6
6
7
7
8
8
9
10
10
9
10
6
17
7
18
8
19
9
20
7
8
11
9
12
10
13
14
15
16
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
6
2
8
7
11
2
1
7
3
9
6
12
2
1
8
4
6
10
13
1
1
9
1
7
5
14
2
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
-0.6204
1.2279
-1.642
2.5933
-1.9031
0.5783
-0.8016
1.4116
-1.4729
0.6289
0.4881
-0.6891
1.721
-2.379
0.4639
1.2074
2.1166
-1.182
2.328
-2.6618
-1.6154
2.0399
1.8056
-0.458
-0.7992
0.8389
0.7927
-0.3677
-0.5712
-1.6654
0.8953
0.9994
-0.2429
-0.5839
-1.9088
-2.4995
2.0415
2.6552
-0.5475
-1.4057
0.7459
0.2078
-0.0968
-0.5668
-1.073
-0.2127
0.4451
0.2217
0.2681
0.0608
-1.304
1.5174
1.266
0.8851
-0.9963
0.4737
-0.1872
0.0132
-1.4981
-1.0322
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000178B00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
22.0104
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
50.8
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12423570 1 11591920903023295466
137420 1 12953381491018266547
16945 1 18410289220293329219
18185500 45 18122055403872683419
21040471 1 18121218675550235288
21922407 69 15911102700615157866
23552423 10 18336546109236771142
241688 4 18195521493801715186
2748010 2 17977390760630825634
29004967 10 17832994123442755337
5084963 1 18131633412897397258
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
176.45
2.46
2
0.78
0.56
0.44
-0.07
0
-0.5
-0.1
0.16
-0.16
-0.15
-0.03
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
350.273
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
102.1
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
1
2
4
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
14
1 -0.56
10 0.28
17 0.4
18 0.4
19 0.4
2 -0.68
20 0.4
3 -0.68
4 -0.68
5 -0.68
6 0.28
7 0.28
8 0.28
9 0.56
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
1.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
10
1 1 acceptor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor
6 1 6 7 8 9 10 rings
10
4
4
0
0
0
0
0
1
1