232
1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
8
8
7
7
7
7
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
3
4
4
5
5
5
6
6
6
7
7
7
7
8
8
8
9
9
10
10
11
22
11
9
20
21
10
12
12
23
24
12
25
26
8
9
13
14
10
15
16
11
17
18
19
1
1
2
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
9
3
7
11
17
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
25
26
-2.3026
-3.4436
-2.8917
1.9643
3.9181
4.1368
-0.7698
-0.1713
-2.2988
1.3448
-2.7459
3.2599
-0.3371
-0.4987
-0.5945
-0.4187
-2.7019
1.6008
1.6948
-3.9081
-2.6213
-2.6024
3.4064
4.9305
5.1395
3.8207
-1.9535
-0.5315
1.6021
-0.2357
-1.4168
0.7627
0.493
0.8748
0.356
1.0326
-0.7208
-0.2629
-0.4536
1.2541
1.8211
0.1089
0.1202
1.8204
1.3401
1.542
2.3685
-2.6478
-2.2611
-1.4588
0.6251
1.6857
-0.204
1.1465
-0.3339
0.0497
-0.3497
0.2805
-0.8696
0.492
-0.8131
0.4373
0.1586
0.0056
-1.2146
-1.6124
0.8473
1.2369
-1.8039
-0.2817
1.4302
-0.3877
-0.9492
0.4208
-0.5822
-0.3906
0.2127
0.5561
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2009.12.11
000000E800000011
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
18.4325
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
40.711
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
12162725 195 9367351439676900594
124424 183 17845929645768177277
12932764 1 17240472577217501004
13296908 3 18411978049000373580
14325111 11 18409444778510252228
14577589 140 18408322164295491687
17834074 16 18408322176974834030
18186145 218 17822006476435071116
190213 19 18113616781115691180
20201158 50 18342454824669094654
20279233 1 18341885290657058284
20281407 28 18413106173557857224
20645464 45 18131077017538680503
20645477 70 17988071180765860582
21293036 1 13984663676183150257
22485316 2 18411696591097991602
23402539 116 16370714921130949868
449060 23 18041275577539281571
528716 315 17022904549191671731
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
215.29
7.45
1.49
0.86
5.19
0.34
-0.02
1.58
-0.42
-0.48
0.06
-0.48
-0.04
0.59
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
408.396
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
130.7
Conformer
RMSD
7
2009.12.11
0.6
Diverse Conformer
ID List
6
2012.02.08
17
116
56
122
15
99
30
127
159
18
136
20
88
137
89
138
144
62
112
81
147
31
120
97
93
82
106
140
135
7
59
113
21
155
36
134
132
110
107
25
121
14
156
148
69
109
123
60
102
63
92
9
151
49
100
101
38
47
139
146
26
130
73
1
94
150
22
78
133
161
61
124
129
5
77
131
103
158
46
117
19
154
52
149
160
104
118
128
65
75
39
71
126
72
85
108
35
96
54
50
115
83
48
37
143
76
13
152
34
68
111
3
114
119
145
42
153
142
28
105
84
43
90
10
2
4
41
23
141
157
40
11
67
12
86
8
57
16
87
27
66
64
91
32
24
29
95
53
98
58
44
6
125
45
33
79
55
70
74
51
80
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.02.08
17
1 -0.65
10 0.25
11 0.66
12 0.55
2 -0.57
20 0.36
21 0.36
22 0.5
23 0.4
24 0.4
25 0.4
26 0.4
3 -0.99
4 -0.7
5 -0.85
6 -0.85
9 0.33
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
8
1 1 acceptor
1 2 acceptor
1 3 cation
1 3 donor
1 5 donor
1 6 donor
3 1 2 11 anion
4 4 5 6 12 cation
12
1
0
1
0
0
0
0
1
2