14044
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
8
8
7
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
2
3
3
3
4
4
4
5
5
5
7
7
8
8
6
17
6
4
13
14
5
6
9
7
10
11
8
12
15
16
1
1
2
1
1
1
1
1
1
1
1
1
2
1
1
1
4
3
5
6
9
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
-0.4861
-1.5566
-1.666
-0.594
0.752
-0.9467
1.8828
2.6146
-0.5665
0.9751
0.6974
2.1148
-2.5358
-1.4558
3.4203
2.4246
-0.7105
1.6497
0.9544
-1.6073
-0.7199
-1.1639
0.693
-0.2811
0.4753
-0.7545
-2.1914
-1.1748
-0.27
-1.3601
-2.5654
1.0893
0.4979
2.5522
0.8698
-1.0052
-0.0022
0.4489
-0.1361
0.0251
0.3127
-0.513
1.5449
0.1775
-1.2331
1.3745
0.4687
0.2753
-0.1258
-1.5803
0.5578
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000036DC00000002
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
4.9619
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
30.505
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
137420 1 17186939701076190987
16714656 1 18269564999260855030
20096714 4 18120660119453917730
21040471 1 18195244416987469032
21922407 69 15432044281918343266
23552423 10 18260269620791384066
23552449 1 18412542149830904954
24536 1 18270680840417405530
29004967 10 15985115127891300186
5084963 1 18187651310214248418
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
147.92
2.82
1.58
0.84
1.71
0.01
0.03
-0.16
0.49
-0.68
-0.11
-0.09
-0.21
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
274.924
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
92.4
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
2
1
11
7
8
3
12
5
10
9
6
4
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
14
1 -0.65
12 0.15
13 0.36
14 0.36
15 0.15
16 0.15
17 0.5
2 -0.57
3 -0.99
4 0.33
5 0.14
6 0.66
7 -0.29
8 -0.3
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
2012.05.21
6
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 8 hydrophobe
3 1 2 6 anion
8
1
0
1
0
0
0
0
1
1