1676
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
8
8
7
7
7
7
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
2
3
3
3
4
4
4
5
5
5
6
6
7
7
7
8
9
9
9
10
13
13
13
14
11
12
7
8
11
11
12
19
10
14
20
8
14
9
15
16
10
13
17
18
12
21
22
23
24
2
2
1
1
1
1
1
1
1
1
1
1
2
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
21
22
23
24
1.1109
-3.236
0.7257
-1.0437
-2.1825
-0.0312
2.1141
-0.2376
2.9154
-1.554
0.3332
-2.0635
4.3737
-1.2245
2.5686
2.1492
2.8697
2.4636
-1.3263
-3.1662
4.8679
4.9103
4.4564
-1.4629
-2.5832
-1.1805
-0.2759
-1.8499
1.6366
2.0704
0.0746
0.7208
0.2733
0.4271
-1.6297
-0.8973
0.6186
2.595
-0.7332
0.9746
-0.6365
1.0726
-2.8219
1.7997
-0.1801
0.7534
1.5464
3.649
0.2934
-0.4264
0.3241
-0.0605
-0.1156
0.2891
0.5873
0.1944
-0.6936
-0.0545
0.1956
-0.2029
-0.4276
0.0974
1.1738
1.2128
-1.3044
-1.2934
-0.1532
-0.2854
0.1345
-1.3718
0.1473
0.0995
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000068C00000001
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
16.603
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
40.711
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11206711 2 18410282627729455277
12423570 1 11993537659843611960
13380535 21 18198066880420932657
13380536 55 18192426372906619390
14614273 12 18187921738081549452
14911166 2 18338227297266061751
16945 1 18339349855545734651
193761 8 18122904231244682987
20510252 161 18342741836201534928
20511035 2 17695604287106365602
20671657 1 17905052447910024878
21501502 16 18267017254530440659
22802520 49 18058745584780871414
2334 1 17617652598010939907
23402539 116 18341043116622144590
23552423 10 18118681019882998739
23557571 272 18130239241429432500
23559900 14 18272933787910381972
2748010 2 18267861684066672279
353137 74 18408322181174764934
43471831 8 18335135367531965826
53812653 8 18408038520212778874
57177213 63 18334858277584768002
7364860 26 17980761537301850782
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
256.45
4.87
2.58
0.7
4.66
0.13
-0.01
0.45
-1.17
-1.18
0.19
0.2
0.01
-0.31
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
545.743
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
142.8
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2010.05.05
1
2
3
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
15
1 -0.57
10 -0.24
11 0.69
12 0.71
14 0.04
19 0.37
2 -0.57
20 0.27
24 0.15
3 -0.42
4 -0.49
5 0.03
6 -0.57
7 0.3
8 0.29
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 13 hydrophobe
1 2 acceptor
1 4 donor
1 5 donor
3 5 6 14 cation
5 5 6 8 10 14 rings
6 3 4 8 10 11 12 rings
14
0
0
0
0
0
0
0
1
8