92092
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
8
8
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
2
3
3
4
4
5
6
6
7
7
7
8
8
9
9
10
10
11
12
12
7
18
8
21
9
22
10
23
11
12
24
8
9
13
10
14
11
15
16
17
12
19
20
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
7
1
8
9
13
1
1
8
2
7
10
14
1
1
9
3
7
11
15
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
-0.3204
-2.7032
1.3667
-2.823
2.4876
2.4112
-0.6227
-1.5434
0.6659
-2.0061
1.618
1.4693
-1.1858
-1.053
0.4351
-1.1752
-2.6148
-1.1631
1.655
0.4733
-3.1609
1.5265
-3.1117
2.1858
1.9899
0.5448
1.9353
-1.8881
0.3571
-2.3054
1.172
0.0201
0.7559
-0.8273
-0.1268
-1.6276
1.8313
-0.5996
0.2375
-1.2711
-0.2321
2.2479
-1.8936
-1.9571
1.1245
2.455
-2.4018
-2.1228
-1.0132
-0.9755
1.2148
0.3708
-0.692
-0.6123
0.1136
-0.3301
0.8394
0.8555
0.0342
0.1947
0.7876
-1.0871
1.7747
1.4072
1.5447
-1.4241
1.2386
-0.0982
-0.3429
0.4084
1.1443
-1.5406
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000167BC00000004
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
15.6268
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
55.865
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12897270 3 18260835886316724036
16945 1 18273213131454530056
20201158 50 18338790118011767698
20711978 78 18200870772574102787
21061003 4 18060413612771579304
23552423 10 18113904814312387818
2748010 2 18334851732038726139
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
211.74
3.77
2.26
1.03
0.9
0.42
0.06
1.9
-0.52
-0.56
0.01
0.05
-0.31
0.81
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
402.032
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
129.6
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
4
20
62
59
32
94
113
86
103
27
2
50
45
115
55
114
56
98
17
83
89
68
6
92
105
112
111
106
46
82
19
25
65
74
48
100
57
70
117
30
28
42
107
78
95
80
3
109
91
5
75
116
110
60
118
39
99
61
72
13
102
40
1
104
38
21
12
33
108
93
23
37
11
49
90
41
36
79
85
47
64
14
51
10
35
58
8
73
7
63
26
53
52
101
22
77
15
97
88
24
18
76
29
31
43
81
9
87
44
71
34
69
96
16
67
54
84
66
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
17
1 -0.68
10 0.28
11 0.45
12 0.34
18 0.4
2 -0.68
21 0.4
22 0.4
23 0.4
24 0.4
3 -0.68
4 -0.68
5 -0.57
6 -0.68
7 0.28
8 0.28
9 0.34
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.01.18
5
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.02.08
11
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
1 3 acceptor
1 3 donor
1 4 acceptor
1 4 donor
1 5 acceptor
1 6 acceptor
1 6 donor
12
3
3
0
0
0
0
0
1
6