9210
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
7
7
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
2
2
3
3
3
4
5
5
6
6
7
7
8
9
10
4
10
8
10
4
5
8
6
7
11
9
12
9
14
13
15
16
1
2
2
1
1
2
1
2
1
1
1
1
2
1
1
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
1.1893
2.4241
0.0071
0.0308
-1.2104
-1.1899
-2.4154
1.2461
-2.4047
2.3229
-1.2234
-1.2091
1.3283
-3.3576
-3.3409
3.2527
1.3888
-0.6805
-0.6979
0.7065
-1.4006
1.3771
-0.705
-1.3323
0.6854
0.6585
-2.4879
2.4654
-2.4153
-1.2444
1.2362
1.2142
-0.0001
-0.0001
0.0001
0.0001
0
0
0
-0.0001
-0.0001
0.0002
0
-0.0001
-0.0002
0
-0.0001
0
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000023FA00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
28.2327
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
20.329
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12897270 3 18410574010958178343
14325111 11 18410856563956102721
16945 1 18410855460186210055
18185500 45 18339078310364594231
19973954 147 18410858762995026629
21040471 1 18410855434416471236
23402655 69 18268412561431780917
23552423 10 18261113005943382262
241688 4 18408039615308139705
2748010 2 18410575114748949157
29004967 10 18334861644532900274
369184 2 18410571786286483691
5084963 1 18344145886437197731
528886 8 18411414016393368963
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
195.83
3.43
1.63
0.6
0.17
0.01
0
-0.01
0
-0.06
0
-0.03
0.01
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
431.707
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
102.6
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
15
1 -0.62
10 0.47
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.15
2 -0.62
4 0.31
5 -0.15
6 -0.15
7 -0.15
8 0.16
9 -0.15
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
0
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
4
1 2 acceptor
3 1 2 10 cation
6 1 2 3 4 8 10 rings
6 3 4 5 6 7 9 rings
10
0
0
0
0
0
0
0
1
1