6946
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
8
8
7
7
6
6
6
6
6
6
1
1
1
1
1
1
1
-1
3
1
1
2
3
4
4
4
5
5
6
7
7
8
8
9
9
10
3
3
5
6
15
16
6
7
8
9
11
10
12
10
13
14
1
2
1
1
1
1
1
2
2
1
1
1
1
2
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
2.2443
2.3689
1.7026
0.3567
0.2818
-0.371
-0.4592
-1.7649
-1.8532
-2.5061
0.0108
-2.2869
-2.4308
-3.5914
-0.1469
1.3651
1.4548
-0.7368
0.3247
-2.2004
0.2439
-0.9887
1.4256
-1.0397
1.3747
0.142
2.4058
-1.9932
2.2945
0.1025
-3.0782
-2.2193
-0.0004
0.0003
-0.0001
-0.0002
0.0002
0.0001
0.0002
-0.0001
0
-0.0001
0.0003
-0.0002
0
-0.0003
0
0.001
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00001B2200000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
43.9896
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
30.528
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12897270 3 18410009910143542693
14325111 11 18410575089016341313
16945 1 18266459810888337191
18185500 45 17833270105024457878
21040471 1 18338516447016754272
23552423 10 18334014986304267718
241688 4 17042042365016724731
2748010 2 18410294747916024861
369184 2 18341893017224245337
5084963 1 18201999906427711169
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
184.09
3.13
1.89
0.58
0.59
0.37
0
-0.53
0
0.13
0
-0.07
-0.01
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
387.174
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
104
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
16
1 -0.52
10 -0.15
11 0.15
12 0.15
13 0.15
14 0.15
15 0.4
16 0.4
2 -0.52
3 0.91
4 -0.9
5 0.13
6 0.1
7 -0.15
8 -0.15
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
1
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
6
1 1 acceptor
1 1 anion
1 2 acceptor
1 4 cation
1 4 donor
6 5 6 7 8 9 10 rings
10
0
0
0
0
0
0
0
1
1