244
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
8
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
2
2
2
3
3
4
4
5
5
6
6
7
7
8
3
16
3
4
5
9
10
6
11
7
12
8
13
8
14
15
1
1
1
2
1
1
1
1
1
2
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
2.7427
0.5758
2.0447
-0.111
-0.1111
-1.4847
-1.4848
-2.1715
2.3502
2.3501
0.4133
0.413
-2.0194
-2.0198
-3.241
2.3709
0.0002
-0.0002
-0.0001
1.2079
-1.2082
1.2081
-1.2079
0.0002
0.8799
-0.8828
2.1555
-2.1559
2.1486
-2.1484
0.0003
0.7034
-0.7083
0.272
0.5309
0.1508
0.1507
-0.0915
-0.0917
-0.2128
1.1071
1.1025
0.2415
0.2413
-0.1864
-0.1868
-0.4018
-1.2677
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000000F400000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
18.7456
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
15.223
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
15310529 11 16732976518407068417
16714656 1 18410576184216904725
18185500 45 18261101989336378835
20645464 45 17916850405191731970
21040471 1 18267012856562888449
23552423 10 18188207581251275778
29004967 10 16343701045279990650
369184 2 18412252939581138634
5084963 1 18272369775913199944
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
158.77
3.06
1.36
0.71
1.48
0
0.01
0
0.45
-0.56
-0.03
0.19
0
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
324.495
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
92.4
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
14
1 -0.68
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
16 0.4
2 -0.14
3 0.42
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -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
3
1 1 acceptor
1 1 donor
6 2 4 5 6 7 8 rings
8
0
0
0
0
0
0
0
1
1