71
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
8
8
8
8
8
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
2
3
4
4
5
6
6
6
6
7
7
7
8
8
8
9
10
18
9
10
11
19
11
7
8
12
13
9
14
15
10
16
17
11
1
1
2
2
1
1
2
1
1
1
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
4.4115
-1.6614
3.47
-4.0056
-3.1845
0.8178
-0.4979
2.0413
-1.6941
3.3509
-3.0479
0.853
0.8566
-0.5265
-0.5783
1.9941
2.048
5.2641
-4.906
-0.816
1.5543
1.248
0.6179
-1.5235
0.189
-0.5901
-0.7255
0.3329
0.0308
-0.3177
0.7994
0.8959
-1.2143
-1.2341
-1.3459
-1.3799
-0.3319
0.2287
0.0765
0.0031
-0.0093
0.0466
-0.0179
-0.0791
-0.0294
-0.0254
0.0023
0.0055
0.0272
-0.9906
0.76
0.8705
-0.9117
0.8768
-0.9041
0.1071
0.0388
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000004700000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
10.1405
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.652
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11062470 55 17821729433579558935
12932764 1 17531237336255551874
14325111 11 18410856564114163406
14445660 50 18272662237848751129
190213 19 17131837564228363834
20279233 1 18060144223616658991
20645477 70 18130225934887656751
22485316 2 18409726270329306370
23402539 116 18411692188566706846
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
197.03
8.06
1.23
0.57
2.76
0.11
0
-0.41
0.19
-0.31
0
0.01
-0.01
-0.03
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
379.813
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
118.4
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
38
56
2
58
46
39
5
45
21
41
12
11
34
54
6
59
28
43
9
27
57
7
15
8
55
52
37
14
48
10
47
33
18
29
40
20
4
3
30
31
17
32
24
26
51
42
53
25
16
36
35
22
49
19
44
50
13
23
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
12
1 -0.65
10 0.66
11 0.72
18 0.5
19 0.5
2 -0.57
3 -0.57
4 -0.65
5 -0.57
7 0.06
8 0.06
9 0.51
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5
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 acceptor
1 5 acceptor
3 1 3 10 anion
3 4 5 11 anion
11
0
0
0
0
0
0
0
1
2