4091
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
7
7
7
7
7
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
4
5
5
5
6
6
6
7
7
7
6
7
8
8
9
8
16
9
17
18
9
19
20
10
11
12
13
14
15
1
1
1
1
2
2
1
1
1
1
1
1
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
18
19
20
-1.5155
0.717
-0.6602
2.9005
1.5201
-1.2978
-2.78
-0.526
1.6419
-0.6868
-2.2427
-0.7919
-3.4061
-3.3495
-2.598
-1.5953
3.6259
3.1387
0.652
2.3007
-0.36
0.2154
1.8744
-0.4475
-0.0296
-1.7839
0.0051
0.5926
-0.0664
-1.9541
-2.3145
-2.2289
-0.8696
0.6744
0.5078
2.0901
-0.6688
-0.5194
0.2314
-0.2678
-0.079
-0.8185
-0.162
-0.3361
1.4348
-0.3082
0.5511
-0.3455
0.0634
-1.2008
-0.4674
0.5541
0.7568
-0.1018
1.5067
0.1923
0.3371
-1.3192
1.8892
2.0371
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00000FFB00000002
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
28.5816
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
25.471
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12897270 3 12612752440751402267
15310529 11 16009022882628712775
16714656 1 18409735040652414463
18185500 45 18115019822229640547
20653091 64 17901385920091554195
21040471 1 17905034868239883692
23552333 60 17240477005291678128
29004967 10 15936407861870315125
5084963 1 17989202616447671189
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
160.31
3.51
1.4
0.91
0.54
0.02
0.25
-0.67
0.48
-0.66
-0.21
0.26
0
-0.04
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
300.756
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
97.4
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
2
7
1
8
5
3
6
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
14
1 -0.79
16 0.4
17 0.4
18 0.4
19 0.4
2 -0.66
20 0.4
3 -0.85
4 -0.85
5 -0.85
6 0.37
7 0.37
8 0.71
9 0.55
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
5
1 3 donor
1 4 donor
1 5 donor
4 1 2 3 8 cation
4 2 4 5 9 cation
9
0
0
0
0
0
0
0
1
3