4510
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
8
8
8
8
8
8
8
8
8
7
7
7
6
6
6
1
1
1
1
1
4
-1
6
-1
7
-1
10
1
11
1
12
1
1
1
2
2
3
3
4
5
6
7
8
9
13
13
13
14
14
15
15
10
13
11
14
12
15
10
10
11
12
11
12
14
15
16
17
18
19
20
1
1
1
1
1
1
1
2
1
1
2
2
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
0.0424
2.4896
-1.5272
-1.143
-1.5454
3.3033
-3.2965
4.689
-3.149
-0.9724
3.5993
-2.764
0.1644
1.2787
-1.1692
0.4619
1.0315
1.3888
-1.9707
-1.0471
-1.3569
-0.1938
0.9543
-2.6329
-2.7561
1.8382
1.5003
0.1002
2.2897
-2.334
0.6429
1.6465
-0.4658
0.5245
0.2429
-1.0291
1.0753
1.2205
-0.4513
0.9527
0.411
-0.1771
0.2726
-0.9457
1.244
0.1442
-0.9379
0.3197
1.1422
0.2369
0.1229
0.1631
-0.7
-0.3881
-0.9077
-1.5943
0.5284
-1.2291
-1.1776
-1.7372
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
0000119E00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
46.7463
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
30.662
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11357001 24 18262803002655035339
122479 349 18343585140029157732
12932764 1 17241028982199789548
13380535 76 18342453716778295182
15502708 68 18119248355113826933
18186145 218 18198909114976051988
201361 129 17838345081632180729
204376 136 18335705996786445085
20524608 308 18342458179233738262
21499 59 18339354150682037325
21524375 3 18341044121196254645
23402539 116 18270389607554742711
23500284 214 18343588425626339824
298252 57 17131823219011397325
305870 269 18192993708006143909
474229 33 18410856577595235751
58734987 24 18339356474032529975
7364860 26 17693098466052536725
81228 2 18190750923444779591
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
240.93
6.21
2.85
0.96
6.38
1.71
-0.03
-4.44
-0.95
-2.79
-0.69
-0.67
0.15
-0.03
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
465.056
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
146.5
Conformer
RMSD
7
2009.12.11
0.8
Diverse Conformer
ID List
6
2012.02.08
1
40
16
12
47
52
13
39
41
31
9
51
42
3
38
11
26
43
35
22
37
48
46
19
4
23
55
25
33
45
53
32
36
21
34
29
2
50
15
27
24
18
49
28
14
44
54
7
17
10
6
8
30
5
20
56
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
15
1 -0.27
10 1.03
11 1.03
12 1.03
13 0.28
14 0.28
15 0.28
2 -0.27
3 -0.27
4 -0.52
5 -0.52
6 -0.52
7 -0.52
8 -0.52
9 -0.52
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
8
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
6
1 4 acceptor
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
15
0
0
0
0
0
0
0
1
1