8146
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
8
8
8
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
4
5
5
6
6
6
7
7
7
8
8
9
9
9
4
6
5
7
8
23
5
10
11
12
13
8
14
15
9
16
17
18
19
20
21
22
1
1
1
1
1
1
1
1
1
1
1
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
20
21
22
23
-1.1883
2.3787
-4.7545
-0.0128
1.2016
-2.3627
3.5517
-3.5801
4.7664
0.0107
0.0011
1.1829
1.1842
-2.3734
-2.3811
3.5594
3.5718
-3.5806
-3.6004
5.6896
4.7682
4.7556
-4.7348
-0.3837
0.3044
0.3163
0.4141
-0.4942
0.4188
-0.4967
-0.4856
0.4066
1.0589
1.0636
-1.1536
-1.1286
1.0548
1.077
-1.1076
-1.1585
-1.1627
-1.1045
-0.179
1.0336
1.0835
0.8308
-0.0146
-0.012
0.0233
-0.0083
0.0022
-0.0022
0.0192
-0.0097
0.0023
-0.8951
0.8755
-0.874
0.8968
0.8912
-0.8793
0.9288
-0.854
0.8508
-0.9125
0.0256
-0.8955
0.863
0.8482
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00001FD200000005
Energy
MMFF94 NoEstat
7
1.6.0
Szybki
openeye.com
2012.01.18
11.3828
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
20.297
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11062470 55 18410012134714958338
14123238 8 18410855473034162756
17834076 25 18410575088958046213
18342897 14 18202283601939619089
20645477 70 18130792192530294430
20719005 15 18410573989478099426
22485316 2 18409164411260758915
23402539 116 12612750246519038171
42788 4 18410856559639815556
Shape
Multipoles
8
1.8.1
OEShape
openeye.com
2012.01.18
167.61
9.95
0.77
0.58
0.02
0.02
0
-0.6
0.06
-0.07
0
-0.04
0
-0.01
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.01.18
294.132
Shape
Volume
7
1.8.1
OEShape
openeye.com
2012.01.18
110.9
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
5
80
73
109
112
32
4
81
119
107
49
117
86
85
27
1
47
125
87
13
97
50
65
18
101
122
71
116
115
11
104
61
111
23
121
94
51
41
7
99
45
56
25
40
103
57
118
15
37
39
20
106
78
31
110
67
114
29
14
16
52
24
35
77
44
113
108
10
59
46
102
96
69
55
82
30
33
83
124
60
100
79
68
105
48
9
2
126
98
28
72
8
36
93
12
120
43
91
58
38
84
62
26
123
6
3
88
75
54
34
19
90
70
92
21
42
66
17
22
64
74
76
89
63
53
95
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
9
1 -0.56
2 -0.56
23 0.4
3 -0.68
4 0.28
5 0.28
6 0.28
7 0.28
8 0.28
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
4
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
9
0
0
0
0
0
0
0
1
1