1066
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
8
8
8
8
7
6
6
6
6
6
6
6
1
1
1
1
1
1
1
2
2
3
4
5
5
6
6
6
7
8
8
9
9
10
11
16
12
17
11
12
7
10
7
8
11
12
9
13
10
14
15
1
1
1
1
2
2
1
2
2
1
1
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
17
1.9944
-0.1226
2.1595
1.7528
-1.7089
0.057
-0.4014
-0.8871
-2.2417
-2.5973
1.4743
0.5211
-0.5795
-2.9953
-3.6407
2.9497
0.5069
-1.2138
2.8817
-1.229
1.5979
0.9004
-0.7503
0.5571
-1.7711
-1.4577
-0.1187
-1.0795
1.683
-2.8133
-2.2369
0.1786
-1.4357
3.6342
-1.2007
-0.0151
1.0663
0.0233
-0.0089
0.0298
0.0094
0.0317
0.0132
-0.0064
0.0498
0.0076
0.0476
0.0144
-0.0212
-1.1766
-0.0166
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000042A00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
39.2582
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.731
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1 1 17834674177120345669
12423570 1 11165457610114188554
12524768 44 18342459244190351207
161256 15 18193288596397679183
16945 1 18194402186727765339
17990270 104 18341617082760822711
193761 8 18338516464555358577
21040471 1 16969422400851449201
22802520 49 17482282508689475582
2334 1 18410292536303402813
23552423 10 18118685654347656039
23559900 14 17119730584757677174
241688 4 18410857616338953265
2748010 2 18410853257100173837
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
218.5
3.01
2.5
0.75
1.05
1.16
0.04
-0.66
-0.03
-0.95
0
-0.29
-0.29
0.01
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
466.507
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
119.7
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
3
2
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
17
1 -0.65
10 0.16
11 0.63
12 0.63
13 0.15
14 0.15
15 0.15
16 0.5
17 0.5
2 -0.65
3 -0.57
4 -0.57
5 -0.62
6 0.09
7 0.4
8 -0.15
9 -0.15
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
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
3 1 3 11 anion
3 2 4 12 anion
6 5 6 7 8 9 10 rings
12
0
0
0
0
0
0
0
1
1