25240784
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
8
8
8
8
7
6
6
6
6
1
1
1
1
1
1
1
11
2
1
1
2
2
3
4
5
5
5
6
6
6
7
7
7
8
15
9
16
8
9
6
13
14
7
8
10
9
11
12
1
1
1
1
2
2
1
1
1
1
1
1
1
1
1
6
5
7
8
10
1
1
7
6
11
9
12
2
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
1.0199
-2.6024
2.3447
-1.8711
1.4521
0.5695
-0.5898
1.4166
-1.7395
0.2127
-0.2916
-0.9762
2.1805
0.9248
1.5607
-3.3364
-1.5152
0.5728
-0.6088
-1.2579
1.8831
0.729
0.7855
-0.507
-0.0814
0.7346
0.4598
1.807
1.8732
2.743
-2.3237
-0.0065
0.9154
0.6058
-0.694
-0.5226
0.1455
0.3289
-0.6647
0.0958
-0.2102
1.3655
-1.6688
-0.7752
0.859
0.2927
0.7885
0.9025
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
018124D000000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
6.7568
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.712
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
15310529 11 17313953991404929503
18185500 45 18263917744120791762
20653091 64 18341887528124081481
21040471 1 17974849780853723508
21922407 69 16269357635065931477
23552423 10 18336542819534526077
24536 1 17845636132061095221
29004967 10 17676213437493426017
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
156.76
3.1
1.53
0.82
0.95
0.16
0
-0.33
0.05
-0.5
-0.14
-0.02
-0.09
-0.15
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
299.516
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
95.6
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
11
13
9
10
7
15
4
12
6
3
5
8
14
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
13
1 -0.65
13 0.36
14 0.36
15 0.5
16 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.99
6 0.33
7 0.06
8 0.66
9 0.66
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
3
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 cation
1 5 donor
3 1 3 8 anion
3 2 4 9 anion
9
2
2
0
0
0
0
1
1
1