791
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
6
7
10
3
1
5
3
4
9
11
3
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
1.7533
2.539
0.2213
-0.7954
0.1814
-2.277
-0.3711
-2.8582
1.6068
-0.7343
-0.0832
-2.882
-2.4051
-1.0171
-0.4588
0.6548
-2.7266
-3.9301
-2.3841
0.5844
0.8619
2.6765
-1.596
0.4944
1.3996
-0.1352
0.0224
0.1345
0.7457
-0.7652
-0.3002
-1.1764
-0.6472
0.0024
1.1807
0.5478
1.8127
0.5423
-1.8207
-0.5736
-0.5818
2.0305
1.4607
-1.7975
-0.217
0.1761
1.0906
-0.6022
0.5903
-0.248
-1.7879
0.8345
0.1636
-0.9482
1.4149
-1.1543
0.0554
-2.651
-1.5598
-2.1086
0.5773
0.9478
1.8029
0.378
1.8811
-0.4801
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000031700000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
8.4552
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
35.579
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10857977 72 17386277804869870853
12897270 3 17168140105103707031
14128692 85 17532107144616645495
14390081 3 11887678338584929155
18185500 45 16843856820081369396
21040471 1 14261350271307280277
29004967 10 18341889692850882714
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
168.5
3.44
1.3
1.14
0.84
0.71
-0.13
-1.07
0.48
0.47
0.06
-0.49
-0.24
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
311.102
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
106.2
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
7
11
13
36
24
35
23
19
18
32
26
34
6
39
4
21
40
28
8
16
25
20
17
22
14
29
27
10
15
12
30
33
9
3
5
38
2
31
37
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
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
2012.02.08
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
0
2
0
0
0
0
1
1