11858
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
17
8
8
8
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
2
2
3
4
5
5
5
6
6
6
8
9
9
9
10
10
10
5
6
7
7
8
7
8
11
9
12
13
10
14
15
16
17
18
19
1
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
5
1
7
8
11
3
1
2
5
10
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
-2.0818
1.2911
0.695
-1.3429
-0.9595
2.6476
0.4091
-1.5873
3.4878
-2.5591
-0.8794
2.6943
3.0234
4.5333
3.4365
3.1126
-2.0591
-3.4185
-2.9095
1.7661
-0.2183
1.8573
-1.0494
0.4029
0.0253
0.7924
-0.7828
-1.1804
-1.6133
0.2086
0.1967
0.9103
-1.028
-1.3757
-2.0773
-2.0084
-1.0045
-2.4531
0.3255
0.2961
-0.5032
-1.3406
0.539
-0.0898
0.028
-0.1636
0.2735
0.6351
1.6132
-1.171
0.4358
-0.0086
1.3497
-0.2304
1.5229
0.9253
0.0286
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00002E5200000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
10.1151
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
15.223
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12932764 1 17774722060470982304
14577589 140 18130505223873225638
18185500 45 17696471058967207397
18342897 137 17845936204309462294
20871998 184 18201722825234205879
23552423 10 18190184661844719676
29004967 10 17831017193230994017
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
190.06
4.59
1.9
0.85
3.85
0.31
-0.15
-1.8
0.63
-1.11
0.01
-0.28
-0.17
-0.23
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
349.709
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
120.7
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
146
73
59
123
18
136
55
100
119
86
120
62
116
155
61
140
109
94
23
104
70
121
143
80
148
16
93
149
130
82
48
83
131
44
10
28
137
71
152
9
52
124
53
133
24
68
66
154
64
42
126
33
95
58
139
54
34
35
3
142
125
31
127
87
85
29
107
101
112
39
92
7
43
128
150
122
105
111
69
113
98
67
115
129
78
81
47
21
91
114
12
65
151
138
46
20
15
89
17
27
132
76
56
45
135
102
153
32
77
4
144
134
99
108
2
38
51
5
14
147
75
36
41
49
97
110
8
26
141
19
40
84
63
22
37
79
11
90
30
25
88
103
72
106
13
50
60
145
6
118
74
57
117
96
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
9
1 -0.29
10 0.06
2 -0.43
3 -0.57
4 -0.57
5 0.41
6 0.28
7 0.66
8 0.45
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
3
1 3 acceptor
1 4 acceptor
1 5 anion
10
1
0
1
0
0
0
0
1
5