9228
1
2
3
4
5
6
7
8
9
10
11
12
13
14
8
7
6
6
6
6
6
6
6
1
1
1
1
1
1
1
2
2
3
3
4
5
5
6
6
7
7
8
9
3
9
4
9
4
5
6
7
10
8
11
8
12
13
14
1
1
1
2
1
2
2
1
1
1
1
2
1
1
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
-1.5325
-1.6239
-0.2515
-0.3114
0.9233
0.8858
2.1086
2.0929
-2.2913
0.9246
0.8856
3.0629
3.0338
-3.3618
-1.1551
1.1095
-0.6824
0.7035
-1.4241
1.4335
-0.6808
0.7195
-0.0235
-2.5069
2.5184
-1.2022
1.2642
-0.1636
0
-0.0001
0
-0.0001
0
0
0
0
0.0001
0
0.0001
0.0001
0.0001
0.0003
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000240C00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
14.5437
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
10.267
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
16945 1 18410573985167288388
18185500 45 18338796715165696546
21040471 1 18266741466295956736
23402655 69 18195790909323110053
23552423 10 18333453148837066358
2748010 2 18410575101900970540
29004967 10 18334862705468891720
5084963 1 18272373113166034002
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
174.37
2.89
1.53
0.6
0.33
0
0
-0.01
0
-0.24
0
-0.03
0
0
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
386.322
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
96.1
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 -0.28
10 0.15
11 0.15
12 0.15
13 0.15
14 0.15
2 -0.57
3 0.14
4 0.23
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 0.33
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
2
5 1 2 3 4 9 rings
6 3 4 5 6 7 8 rings
9
0
0
0
0
0
0
0
1
1