8172
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
8
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
5
5
5
6
6
7
7
7
8
8
8
9
9
10
10
5
7
6
8
9
23
10
24
6
11
12
13
14
9
15
16
10
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
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
1.7763
-1.7775
5.3545
-5.3543
0.6155
-0.6153
2.9653
-2.9649
4.1658
-4.1656
0.6061
0.6114
-0.6065
-0.6118
2.9854
2.9977
-2.9886
-2.998
4.152
4.177
-4.1454
-4.1707
5.3423
-6.1024
0.3768
-0.3763
-0.2577
0.2569
-0.4423
0.4437
-0.4039
0.4034
0.5225
-0.5232
-1.0948
-1.0845
1.096
1.0856
-1.0322
-1.0689
1.032
1.0683
1.2065
1.1342
-1.1953
-1.1394
-0.7655
-0.3642
-0.0187
-0.0187
0.0332
0.0333
-0.0084
-0.0084
0.0031
0.003
-0.0091
-0.0092
-0.8899
0.8807
-0.89
0.8809
0.9018
-0.8684
0.9015
-0.8686
0.8459
-0.9169
0.8551
-0.9144
0.8624
0.0246
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
00001FEC00000009
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
14.6024
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
30.449
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11062470 55 18040716969681563525
14123238 8 18410575088958046252
17834072 33 18200874088130625909
17834076 25 18409730659748784203
18342897 14 18131070433000556705
20645477 70 18201160932370832022
20719005 15 18410292514722915364
22485316 2 18410290311426070863
23402539 116 18343014502263280685
366044 4 18410292518786300378
42788 4 18410856564145818405
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
182.32
11.7
0.75
0.58
0
0
0
0
0.12
0
0
0
0
-0.01
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
323.865
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
119
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
9
95
122
104
112
76
147
72
16
87
27
117
148
100
8
5
75
71
136
7
126
69
1
45
119
108
48
47
134
70
6
64
84
3
133
143
88
22
86
41
83
120
18
111
142
96
89
140
118
34
15
90
36
145
121
97
138
2
102
29
30
51
56
40
149
73
129
130
20
103
125
77
46
113
21
114
137
17
19
78
38
81
94
14
109
74
50
31
124
28
39
54
146
10
139
141
98
42
59
61
66
24
127
32
57
55
105
35
106
91
116
52
13
68
110
4
33
65
53
63
107
67
43
144
25
60
92
132
80
49
11
101
128
26
12
123
85
23
62
58
37
93
135
82
131
115
44
99
79
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
12
1 -0.56
10 0.28
2 -0.56
23 0.4
24 0.4
3 -0.68
4 -0.68
5 0.28
6 0.28
7 0.28
8 0.28
9 0.28
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
7
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
6
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
10
0
0
0
0
0
0
0
1
1