1195
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
15
15
8
8
8
8
8
8
8
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
2
2
3
5
7
8
10
10
10
10
11
11
12
12
13
13
13
14
14
3
4
5
6
4
7
8
9
11
24
25
26
11
12
15
16
17
18
13
14
19
20
21
22
23
1
1
1
2
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
2
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
25
26
0.6301
2.6469
-0.6066
1.8008
0.1713
1.0432
3.7424
3.5132
1.8201
-2.2511
-1.0889
-3.4331
-4.0799
-3.9083
-1.8902
-2.5811
-0.2818
-1.3892
-5.0099
-4.3267
-3.4128
-3.4507
-4.765
-0.444
4.3343
4.0597
1.3431
-0.7956
0.3174
0.4598
2.3336
2.044
-1.0517
-0.1506
-1.9901
-1.2996
-0.4065
-0.5266
0.4676
-0.7448
-2.0064
-1.8962
-1.0294
0.2932
0.8682
-0.0043
1.3144
-1.4727
-0.1985
3.0696
-1.8309
-0.7409
-0.115
0.0003
-0.2885
0.5656
1.0789
-1.3768
1.1606
-1.2022
-0.3739
0.4125
0.8359
-0.1275
0.7938
-1.3638
-0.3456
1.2714
1.2337
1.6221
0.3762
1.7504
0.9818
-2.0253
-1.7442
0.8742
1.0913
-1.7634
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000004AB00000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
-36.4488
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
30.495
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
10130415 120 18410014342565584065
12932764 1 17773047568870972705
14251717 144 18343012324351286839
17834072 14 18131062740671918673
18186145 218 18041277759651504995
18511873 20 18407763629615917073
20201158 50 18335138687098489362
20339313 130 18041286538401510909
20645477 70 18336548312639688951
20671657 53 18040438780323419964
20711985 327 18273492381601193042
23402539 116 18263353720779078346
23526113 38 17603595135559505891
23598291 2 17916872442906492861
3248919 1 18263358265059809545
58051976 100 18201999967422585767
581208 293 18131066048013157034
7364860 26 18268151044276622121
74978 22 18187929546780408251
81228 2 18120102688565283000
9882013 296 12679173947033754287
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
254.73
7.27
1.91
1.22
2.54
0.75
0.21
-2.63
0.5
-0.92
0
0.05
0.17
-0.6
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
455.04
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
165.7
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
77
69
50
31
59
25
15
3
8
41
48
42
23
64
71
51
9
18
11
60
78
46
27
76
57
56
17
70
63
49
52
4
30
66
13
35
12
14
58
75
44
32
10
34
26
61
7
28
65
53
20
62
36
73
22
37
67
24
74
33
43
39
45
16
72
19
55
47
2
54
68
21
29
6
5
38
40
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
19
1 1.51
10 0.14
11 0.28
12 -0.28
13 0.14
14 -0.3
2 1.51
22 0.15
23 0.15
24 0.5
25 0.5
26 0.5
3 -0.55
4 -0.54
5 -0.77
6 -0.7
7 -0.77
8 -0.77
9 -0.7
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
6
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
6
1 5 acceptor
1 6 acceptor
1 7 acceptor
1 8 acceptor
1 9 acceptor
4 2 7 8 9 anion
14
0
0
0
0
0
0
0
1
1