68597072
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
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
8
8
8
8
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
6
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
3
3
4
4
5
5
5
5
6
6
6
7
7
7
8
8
8
9
9
9
10
10
11
11
12
12
13
13
13
14
14
14
15
16
16
17
17
18
18
19
20
20
21
21
22
23
24
24
24
10
15
15
22
24
19
49
6
7
9
25
8
26
27
10
28
29
11
30
31
32
33
34
35
36
12
37
13
14
38
39
40
41
42
43
16
17
44
18
45
19
20
21
23
46
22
47
23
48
50
51
52
1
1
2
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
1
2
1
1
1
1
1
1
1
1
1
1
2
1
1
1
2
1
1
2
1
2
1
1
1
1
1
1
5
6
7
9
25
3
1
16
15
44
17
18
45
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
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
-1.9493
-1.3795
6.2644
2.7712
-4.2575
-5.1274
-4.1624
-4.6547
-4.8373
-3.2563
-3.2506
-2.3027
-0.9128
-2.5925
-1.1146
0.1855
1.1842
2.5168
3.2561
3.037
4.5154
5.0354
4.2962
6.735
-3.2512
-6.1573
-5.1787
-5.1639
-3.7729
-5.3209
-4.7824
-4.1672
-4.9769
-5.8088
-3.252
-3.6061
-2.9898
-0.7463
-0.7402
-0.1708
-2.1228
-2.1787
-3.6562
0.2754
1.0359
2.4984
5.0986
4.6417
3.4244
7.7256
6.0972
6.863
2.1015
1.1619
-0.3342
-1.576
0.8553
-0.4008
1.2025
-1.6823
2.0209
2.3914
-2.0659
-2.6299
-2.9885
-2.9519
1.4839
1.2671
0.6709
0.3914
-0.7159
1.2549
-0.9598
-0.0965
1.0109
0.5891
0.6559
-0.1952
-0.5947
1.4083
0.3385
-2.4987
-1.5621
2.8855
1.7333
2.3359
2.6104
3.3022
-1.8864
-4.0664
-2.7114
-2.4642
-2.2076
-3.9344
-3.0044
1.5873
0.3453
2.1376
-1.8204
1.7234
-2.2795
0.2468
0.5902
1.5924
-0.2568
-2.289
1.061
-1.9269
1.0617
1.3011
-0.4358
0.5997
1.873
-0.7381
0.9749
0.2023
0.6451
-1.2403
-1.1417
-0.4673
-1.1337
-0.5699
-0.9862
0.3943
-0.4381
0.5263
0.9425
2.0419
1.4499
0.9804
2.3812
-0.8326
-0.9844
0.9049
-0.4788
1.8682
2.9209
1.4774
-1.8127
-0.2438
2.0176
0.5524
1.6903
0.0341
-1.8917
-1.4949
-1.4823
0.5649
-2.1605
0.7292
-0.7565
1.6837
-2.0829
2.3589
2.9324
1.6214
Conformer
ID
11
2.1
PubChem
ncbi.nlm.nih.gov
2012.05.21
0416B55000000006
Energy
MMFF94 NoEstat
7
1.7.2
Szybki
openeye.com
2012.11.26
58.0197
Feature
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
35.526
Fingerprint
Shape
2
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
11112241 14 17917150481951480053
11370993 144 18059866012814956685
11552529 35 18059293296206111607
12422481 6 18042399140952637442
12596602 18 15482670186659808951
12633257 1 18410298029271383188
12838862 33 18335128766794719237
13583140 156 16630525184503908275
13994607 96 13326578501207833151
14251751 18 18261110781503965536
14251751 93 18187647986004507003
16120349 306 18334013852844527923
17913733 40 17418370312203011070
1813 80 17385732447234318069
19377110 9 17749671896067685980
229767 44 18335421296094532395
238918 7 18412270505834752111
312425 54 18340211782335859481
338550 245 17967537831182277946
3459 110 17845083155006028048
484985 159 17750218331639959631
531348 171 8069759493533176152
5364581 5 18198329857401593000
56638632 33 18126568053661610697
5924683 9 18130503154084344951
602551 16 18334298673415813692
7064713 232 18338532858635522465
Shape
Multipoles
8
1.8.3
OEShape
openeye.com
2012.11.26
470.43
14.46
3.16
1.8
14.61
1.78
0.05
-1.11
-8.89
-4.61
0.25
0.3
-0.3
0.73
Shape
Self Overlap
7
2.1
PubChem
ncbi.nlm.nih.gov
2012.11.26
944.712
Shape
Volume
7
1.8.3
OEShape
openeye.com
2012.11.26
276.3
Conformer
RMSD
7
2012.05.21
1
Diverse Conformer
ID List
6
2012.05.21
6
104
115
144
197
155
168
18
114
173
231
174
141
111
157
191
1
7
96
253
247
55
39
227
53
135
134
142
68
23
199
25
67
192
254
184
82
4
161
59
72
52
84
79
125
147
224
172
153
133
217
206
245
37
30
90
71
8
235
38
188
118
92
49
10
122
221
145
195
130
17
31
113
102
26
167
132
187
3
208
229
128
48
50
193
183
159
29
46
219
236
63
22
94
110
58
105
160
151
62
176
76
78
70
182
169
116
80
103
239
190
121
186
138
45
86
12
127
99
97
88
56
158
249
85
200
181
202
69
87
143
225
154
214
9
222
89
21
220
194
150
152
164
66
233
40
244
232
123
146
212
126
185
33
124
35
91
252
250
24
108
5
139
201
189
180
64
34
179
74
117
166
209
42
15
248
54
215
11
19
106
223
43
204
14
73
47
81
226
57
178
13
163
75
203
207
156
228
140
51
41
119
32
242
210
2
16
27
211
20
198
136
175
107
61
216
101
131
240
241
112
100
137
246
237
109
177
165
162
243
234
171
120
148
65
98
230
170
218
238
205
28
196
93
60
251
95
213
77
129
36
44
83
149
Charge
MMFF94 Partial
2
1.7.6
OEChem
openeye.com
2012.05.21
27
1 -0.43
10 0.28
11 -0.29
12 -0.28
13 0.14
14 0.14
15 0.71
16 -0.14
17 -0.18
18 0.03
19 0.08
2 -0.57
20 -0.15
21 -0.15
22 0.08
23 -0.15
24 0.28
3 -0.36
37 0.15
4 -0.53
44 0.15
45 0.15
46 0.15
47 0.15
48 0.15
49 0.45
8 0.14
Count
Effective Rotor
7
1.7.6
OEChem
ncbi.nlm.nih.gov
2012.05.21
10
Features
Pharmacophore
2
ImplicitMillsDean merged
1.8.1
OEShape
openeye.com
2012.05.21
7
1 2 acceptor
1 3 acceptor
1 4 donor
1 9 hydrophobe
3 12 13 14 hydrophobe
5 5 6 7 8 11 hydrophobe
6 18 19 20 21 22 23 rings
24
1
0
1
1
0
1
0
1
6