185
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
7
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
4
5
6
6
6
7
7
7
8
8
8
9
9
9
11
13
13
13
10
23
10
12
24
11
12
7
11
19
8
10
14
9
15
16
12
17
18
13
20
21
22
1
1
2
1
1
2
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
7
6
8
10
14
3
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
0.8092
0.6664
-3.7558
2.4941
-3.3239
1.51
0.7623
-0.6351
-1.5932
0.7515
2.3154
-2.9618
2.961
1.33
-0.5363
-1.101
-1.1643
-1.7403
1.4147
3.7496
2.209
3.4054
0.784
-4.638
2.9227
2.2255
-0.7502
-1.6515
-0.9417
-0.276
0.5695
0.0212
-0.0878
1.9646
-1.3188
-0.6221
-2.0553
0.6161
-0.9696
0.666
-0.7581
0.9001
-0.1149
-2.7094
-2.6595
-1.3476
3.8258
-1.1132
0.8602
-1.2947
-1.1228
1.1929
1.0963
-0.4074
0.4886
0.8021
-0.3911
-0.1016
0.0241
-0.0274
-1.1189
1.4271
1.2647
1.5591
-1.1441
-0.8405
-1.4066
-0.7368
-1.6335
-1.8247
0.478
-0.8941
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000000B900000001
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
16.3749
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.716
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
1 1 18050004690515054812
11322862 65 17118060425633872086
18410436 195 18411692162786450776
20339313 130 18411992355325518019
20361792 2 18339929220658627791
20645477 70 18339354292706316271
20671657 53 18335413543831108403
20708731 107 18190192349957310533
20711985 327 18272930509716367330
20711985 344 17978795605852397266
20871998 22 18342456993849008154
21524375 3 17471569305359039048
22112679 90 17913803585251375384
23419403 2 17829565640414496028
23500284 214 10666101163149884654
23557571 272 18194954150666416634
449060 23 18129951057075625350
6049 1 17822010952070379963
7364860 26 18270681007652143784
81228 2 17977666407463419008
81539 233 18117553157429289956
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
233.21
5.16
2.61
1.18
3.45
2.11
0.05
-4.69
0.61
-1.75
0.16
-0.04
-0.09
0.12
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
448.789
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
140.9
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
1
112
93
18
96
107
79
102
26
73
37
100
111
106
66
17
89
74
81
75
46
92
53
115
27
80
76
7
86
40
47
105
108
21
91
99
51
101
97
70
90
24
57
11
109
82
95
94
72
6
29
35
16
39
67
88
114
52
34
30
10
9
103
41
83
22
85
110
113
64
45
65
55
3
19
54
25
28
50
38
87
104
13
56
61
68
98
33
59
12
42
5
8
43
4
32
44
36
71
23
2
20
58
31
49
48
63
78
60
15
77
62
84
69
14
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
15
1 -0.65
10 0.66
11 0.57
12 0.66
13 0.06
19 0.37
2 -0.57
23 0.5
24 0.5
3 -0.65
4 -0.57
5 -0.57
6 -0.73
7 0.36
9 0.06
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
8
1 1 acceptor
1 2 acceptor
1 3 acceptor
1 4 acceptor
1 5 acceptor
1 6 donor
3 1 2 10 anion
3 3 5 12 anion
13
1
0
1
0
0
0
0
1
2