2733382
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
9
9
9
9
8
7
6
6
6
6
6
6
6
6
1
1
1
1
2
3
4
5
6
6
7
7
7
8
9
9
11
11
12
13
10
10
10
12
14
8
14
8
9
10
11
12
15
13
16
13
17
1
1
1
1
2
1
2
2
1
1
1
2
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
-0.4594
-1.9083
-1.5173
3.7514
-2.6441
-1.4222
0.1691
-0.1165
1.4756
-0.907
0.9043
2.4966
2.211
-2.0332
1.7209
0.6952
3.0063
-2.7629
-1.2321
-1.7016
-0.2634
1.9487
1.2125
-0.4922
0.8253
-0.86
-1.527
1.7751
0.0896
1.4071
1.5808
-1.8801
2.8045
2.146
0.3179
0.8291
-1.2578
0.4958
1.093
-0.781
-0.0971
-0.4552
0.2243
-0.0505
-0.4921
0.1874
-0.1708
0.1571
0.506
-0.7721
-0.2001
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0029B54600000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
25.515
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
13380535 21 18337119973240213790
14617773 55 18268994369679003245
15076042 46 18339650043499814049
16945 1 18048597311489229236
193761 8 18192148411429830956
20525323 117 18340479092763407496
20871998 184 18341615944499303526
21501502 16 18337390551890435564
2334 1 18263641930391096628
23419403 2 15963624189125285453
23552423 10 17825666922358181460
23559900 14 18341900642020336854
2748010 2 18265337213758883702
305870 269 17909552761502805505
81228 2 18265889331662099755
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
248.17
3.77
2.49
0.87
1.91
0.76
0.04
-1.01
-0.92
-1.32
-0.05
-0.37
-0.03
-0.5
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
534.282
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
136.2
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
2
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
17
1 -0.34
10 1.16
11 -0.15
12 0.19
13 -0.15
14 0.79
15 0.15
16 0.15
17 0.15
2 -0.34
3 -0.34
4 -0.19
5 -0.49
6 -0.48
7 -0.14
8 0.18
9 -0.15
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
2
1 6 acceptor
6 7 8 9 11 12 13 rings
14
0
0
0
0
0
0
0
1
1