6917
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
8
7
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
2
2
2
3
3
3
3
4
4
5
5
5
7
7
8
8
6
4
6
7
4
5
9
10
11
12
6
13
14
8
15
16
17
2
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
-0.8853
0.3943
-1.3316
0.1224
-1.9334
-0.774
1.6581
2.7496
-1.8368
-1.4012
0.2653
0.7467
-2.2567
-2.764
1.7443
3.7281
2.7381
-2.0001
-0.0162
1.5123
1.3931
0.1734
-0.7846
-0.523
0.2451
2.3648
1.6283
1.6773
2.0116
0.178
-0.1128
-1.6015
-0.2226
1.3252
0.0574
-0.0225
0.2483
-0.1648
-0.1568
-0.0104
0.0319
0.0169
-0.214
1.3373
-1.2132
0.4868
-1.2024
0.4928
0.1061
0.0723
-0.0584
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00001B0500000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
14.2342
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 18410294687765448548
18185500 45 18261673774216888990
21040471 1 18338799987957136852
23552423 10 18043813306305689548
23552449 1 18340484581589180520
29004967 10 15285364985550484212
369184 2 16225764116702030752
5084963 1 17985258582466086896
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
153.79
2.89
1.66
0.61
1.82
0.31
0
-0.33
-0.02
-0.67
-0.05
-0.01
-0.04
-0.06
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
306.493
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
93.3
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
10
1 -0.57
15 0.15
16 0.15
17 0.15
2 -0.47
4 0.3
5 0.06
6 0.57
7 -0.04
8 -0.3
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
1.8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
2
1 1 acceptor
5 2 3 4 5 6 rings
8
0
0
0
0
0
0
0
1
2