7043
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
8
8
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
5
5
6
6
7
7
8
9
9
9
10
10
10
3
9
4
10
4
5
6
7
11
8
12
8
13
14
15
16
17
18
19
20
1
1
1
1
1
2
2
1
1
1
1
2
1
1
1
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
19
20
1.3899
-1.3897
0.6976
-0.6974
1.3948
-1.3949
0.697
-0.6978
2.8136
-2.8133
2.4766
-2.4768
1.2388
-1.2399
3.1883
3.1886
3.1994
-3.1879
-3.1884
-3.199
-1.446
-1.4463
-0.273
-0.2732
0.9352
0.9348
2.1431
2.1429
-1.3585
-1.3589
1.0123
1.0114
3.0845
3.0841
-0.8782
-0.8776
-2.3834
-0.8786
-0.8782
-2.3838
-0.0005
0.0003
0.0003
0.0001
0.0003
-0.0002
0
-0.0003
-0.0001
-0.0001
0.0004
-0.0004
0
-0.0005
0.9103
-0.91
-0.0003
-0.9103
0.9099
0.0001
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00001B8300000006
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
43.0154
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
15.227
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1 1 17689996056413336525
12716758 59 17764592014978723310
161256 15 18339645654016876844
16945 1 18265061240503462208
18185500 45 18197218263623851199
193761 8 18410855464423681252
20645477 70 18122616426109352591
20871998 184 18129095624144080078
20871998 22 18342186561001405838
21040471 1 17617940227633308292
23552423 10 18261116287472456772
23552449 1 18267302032558379014
241688 4 18409166575913610041
2748010 2 18411411808732764508
29004967 10 18119248621512478235
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
194.06
3.19
2.47
0.6
0
0.86
0
-2.32
0
0
0
0
0.03
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
397.607
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
113.1
Conformer
RMSD
7
2009.12.11
0.4
Diverse Conformer
ID List
6
2010.05.05
6
3
1
2
4
5
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
14
1 -0.36
10 0.28
11 0.15
12 0.15
13 0.15
14 0.15
2 -0.36
3 0.08
4 0.08
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
2
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
3
1 1 acceptor
1 2 acceptor
6 3 4 5 6 7 8 rings
10
0
0
0
0
0
0
0
1
1