70639
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
8
8
7
7
7
7
6
6
6
6
6
6
1
1
1
1
1
1
1
2
3
3
3
4
4
4
5
5
5
6
6
7
8
11
11
11
12
9
10
7
10
11
8
12
13
9
10
14
7
12
8
9
15
16
17
18
2
2
1
1
1
1
1
1
1
1
1
1
2
2
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
0.7396
-3.044
-0.9793
2.3238
-1.1385
1.345
0.4026
0.9792
0.2431
-1.8106
-1.5551
2.4942
3.0579
-1.7349
-1.2181
-1.219
-2.6475
3.4759
2.8029
0.1449
-0.955
0.2274
1.4388
-1.778
-0.7856
0.4588
1.6811
0.1905
-2.2922
-1.1337
0.9234
2.262
-2.8254
-2.8238
-2.2557
-1.5855
-0.0008
-0.0004
0.0002
-0.0001
0.0006
0.0001
0.0004
0.0003
0.0002
0.0003
-0.0006
-0.0002
-0.0004
0.0005
0.8936
-0.8961
0
-0.0005
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000113EF00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
18.6872
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
35.636
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12423570 1 17748826310794491228
12524768 44 18271527507083290694
16945 1 18410575106169615877
18185500 45 18410294713572227542
193761 8 18122344846066488615
21040471 1 16969422912168581892
21501502 16 18122063367037488235
2334 1 17834114521470267141
23402539 116 18198887137507085527
23552423 10 18120091933898452335
241688 4 18194965132259632161
2748010 2 18194401082884221133
5084963 1 17770211665831023994
66348 1 18411700971690333426
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
215.29
3.18
2.53
0.57
0.58
0.64
0
-0.84
0
-0.12
0
-0.01
-0.02
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
469.445
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
117.3
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 -0.57
10 0.69
11 0.3
12 0.04
13 0.27
14 0.37
18 0.15
2 -0.57
3 -0.42
4 0.03
5 -0.49
6 -0.57
7 0.29
8 -0.24
9 0.71
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
7
1 1 acceptor
1 2 acceptor
1 4 donor
1 5 donor
3 4 6 12 cation
5 4 6 7 8 12 rings
6 3 5 7 8 9 10 rings
12
0
0
0
0
0
0
0
1
8