764
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
8
7
7
7
7
7
6
6
6
6
6
1
1
1
1
1
1
2
2
2
3
3
3
4
4
5
5
6
6
6
7
7
11
9
8
10
12
7
11
13
8
11
9
10
10
15
16
8
9
14
2
1
1
1
1
1
1
1
2
1
2
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
0.2823
0.661
-2.0357
-1.7649
1.652
2.9476
-0.6876
-0.5602
0.4151
1.7307
-2.6403
0.8216
-2.5039
-3.7159
3.0148
3.8151
2.6356
-1.4308
0.7135
-1.5059
0.7775
-1.1758
0.4956
-0.8699
1.4175
-0.5374
-0.5199
-2.4326
1.6101
-0.6258
-2.1877
-0.6504
0
-0.0005
0.0002
0.0001
0.0002
0.0004
-0.0001
-0.0003
-0.0002
-0.0001
0.0003
-0.0003
0.0004
0.0006
0.0001
0.0008
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000002FC00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
24.2455
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
40.841
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
14128692 85 18341335581929723870
16945 1 18122344841771430371
18185500 45 18410575076104916291
193761 8 17834394905599261062
21040471 1 17402049397074405989
23552423 10 18120655996306432111
241688 4 18410573950855153104
2748010 2 18411415124526586300
29004967 10 18409731785024999666
5084963 1 18201439241639698843
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
195.6
3.24
2.01
0.57
0.11
1.04
0
-1.3
0
0.39
0
-0.02
0
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
433.988
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
105
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 -0.57
10 0.55
11 0.04
12 0.4
13 0.27
14 0.15
15 0.4
16 0.4
2 -0.53
3 0.03
4 -0.57
5 -0.66
6 -0.85
7 -0.24
8 0.31
9 0.87
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
8
1 1 acceptor
1 2 donor
1 3 donor
1 5 donor
1 6 donor
3 3 4 11 cation
5 3 4 7 8 11 rings
6 2 5 7 8 9 10 rings
11
0
0
0
0
0
0
0
1
15