4101
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
7
7
7
7
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
3
3
3
4
4
4
5
5
6
6
7
7
8
8
9
9
10
10
5
6
7
5
8
9
6
8
10
7
9
10
11
12
13
14
15
16
17
18
19
20
21
22
1
1
1
1
1
1
1
1
1
1
1
1
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
18
19
20
21
22
0.7477
-0.8166
0.9809
-0.912
-0.0675
1.6916
-0.1607
0.1607
-1.6916
0.0675
0.5778
-0.7657
2.3211
2.3888
-0.8617
0.4142
0.8128
-0.3653
-2.2722
-2.4377
0.6492
-0.4613
-1.1141
-0.5631
1.0052
0.672
-1.6411
-0.1065
-0.4327
0.4327
0.1066
1.6411
-2.1664
-2.4028
0.29
-0.5866
-1.1589
-0.0458
-0.0315
1.2361
0.9004
-0.6038
2.089
2.4802
0.6817
-1.1318
-0.5408
0.9908
-0.4404
0.1379
1.6365
-1.6366
-0.1379
0.4405
-1.1566
-0.0695
0.9455
-0.5613
2.0686
2.4882
-2.3882
-2.1687
-0.6259
0.2418
1.2569
-0.0304
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000100500000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
35.8183
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
54.777
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12423570 1 13849639177315808843
13024252 1 15300054211531447382
137420 1 13466182104747606017
16945 1 12697291544642800121
29004967 10 11828936890746551812
5084963 1 8389920688229757057
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
185.87
1.48
1.48
1.48
0.11
0.03
-0.05
-0.1
-0.1
-0.02
0.15
-0.09
0.07
0.13
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
397.983
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
98.5
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
1
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
10
1 -0.81
10 0.54
2 -0.81
3 -0.81
4 -0.81
5 0.54
6 0.54
7 0.54
8 0.54
9 0.54
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
1.2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
8
1 1 cation
1 2 cation
1 3 cation
1 4 cation
6 1 2 3 5 6 8 rings
6 1 2 4 5 7 9 rings
6 1 3 4 6 7 10 rings
6 2 3 4 8 9 10 rings
10
0
0
0
0
0
0
0
1
1