738
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
8
8
8
7
7
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
2
3
4
4
4
5
5
5
6
6
6
6
7
7
8
8
8
9
20
9
10
7
16
17
10
18
19
7
8
11
12
9
13
10
14
15
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
7
4
6
9
13
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
-1.8849
-2.6131
2.8835
-1.6676
3.1776
0.1264
-1.3839
0.9683
-2.0327
2.4264
0.5272
0.2688
-1.8794
0.5672
0.9251
-2.6746
-1.2794
2.7742
4.1701
-2.2969
-1.5237
-0.6801
0.1297
1.808
-0.5963
0.6331
0.7687
0.1008
-0.5217
-0.1186
1.6059
-0.0353
1.063
-0.8589
0.801
1.8949
1.5469
-0.7872
-0.777
-2.3589
0.9234
-1.0497
1.0306
-0.5058
-1.1318
0.7408
0.4835
-0.4248
0.0166
-0.0827
1.0562
1.6008
1.4162
-0.7709
-1.2671
-0.6377
-1.4111
-2.0434
-1.0244
0.6151
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000002E200000016
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
9.9685
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
35.58
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10857977 72 17846206782948900728
12716758 59 18267302032363278368
12897270 3 18187086182380033726
12932741 1 18060135393285197872
12932764 1 18336832991946754656
15310529 11 15719113578006943755
20201158 50 18201996642305476014
20653085 51 14851874825381087287
20711985 344 18339358565681616169
21061003 4 17632584876359391440
29004967 10 17418094329898394560
3248919 1 17967813829990893902
369184 2 16630527319207707649
8030462 33 17821730516043257872
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
178.23
4.73
1.27
1.06
2.77
0.18
0.02
-1.16
-0.62
-0.91
-0.04
0.08
-0.11
0.47
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
337.562
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
109.4
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
22
51
9
50
56
57
45
8
35
36
37
31
44
62
10
55
58
49
54
53
14
11
59
13
52
61
30
46
60
18
1
41
43
32
3
21
20
19
7
16
33
27
38
40
39
29
48
6
26
25
4
23
24
34
42
5
15
17
2
47
28
12
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
14
1 -0.65
10 0.57
16 0.36
17 0.36
18 0.37
19 0.37
2 -0.57
20 0.5
3 -0.57
4 -0.99
5 -0.8
7 0.33
8 0.06
9 0.66
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
4
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
7
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 cation
1 4 donor
1 5 donor
3 1 2 9 anion
10
1
0
1
0
0
0
0
1
2