15391
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
15
8
8
8
8
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
4
6
6
6
7
7
7
8
8
8
2
3
4
5
6
16
17
7
8
9
10
11
12
13
14
15
1
1
1
2
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
1.1485
-0.2869
2.2033
1.3576
1.2666
-1.4399
-1.5893
-2.6599
-1.3099
-1.3968
-2.5977
-0.905
-3.5645
-2.5157
-2.8156
3.1545
2.1277
-0.0369
0.6133
0.8998
0.39
-1.508
0.1093
-1.3726
0.9052
0.248
-1.5879
-1.7226
-1.9753
0.5668
1.9703
0.817
0.6607
0.0325
0.039
0.3954
0.8296
-1.5066
0.3117
-0.2719
0.0367
0.1661
-1.3511
1.093
-0.2097
-0.5667
-0.3481
-0.0448
1.2469
0.8142
-1.9976
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00003C1F00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
-21.191
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
25.407
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12932741 1 17845946198577138101
14390081 3 18202277017939487585
18185500 45 18334294275174292703
21040471 1 18409452462090602727
23211744 41 17701249472019074704
23235687 12 17312820506728279983
23552423 10 18186523189582804819
24536 1 17603871125852286459
29004967 10 16226321530236820880
5084963 1 17969510294844004441
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
145.01
3.29
1.33
0.92
0.79
0.49
-0.28
-0.75
0.28
0.17
0.17
-0.45
-0.15
-0.01
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
251.114
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
97.5
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
1
2
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
8
1 1.51
16 0.5
17 0.5
2 -0.55
3 -0.77
4 -0.77
5 -0.7
6 0.28
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 acceptor
1 4 acceptor
1 5 acceptor
3 6 7 8 hydrophobe
4 1 3 4 5 anion
8
0
0
0
0
0
0
0
1
1