162626
 OpenBabel05082101313D

 31 31  0  0  1  0  0  0  0  0999 V2000
   -0.7352    0.2000   -0.1395 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2541    0.7016   -2.1566 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9615    2.1650    0.4043 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0859   -0.2068    0.3432 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.4590   -0.6153   -0.2242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9929   -0.0995   -0.7286 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2250    1.1214    1.0960 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5445   -0.7327    0.8361 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3153    0.3195   -0.9983 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5834   -0.0834   -0.3395 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3411    0.8583    0.3275 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9659   -1.4082   -0.4205 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5298    0.4596    0.9388 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1547   -1.8067    0.1908 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9367   -0.8729    0.8704 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7650   -0.9604    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7798    0.1016   -0.9898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3550   -1.5851   -0.7263 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2569    0.6851   -1.4484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9137   -1.0513   -1.2677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6406    1.9028    0.4504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2543    1.4731    1.4616 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8669    1.0234    1.9767 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2196   -1.3659    1.6676 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8361    0.2450    1.2303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4416   -1.1845    0.3999 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3614   -2.1401   -0.9482 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1493    1.1762    1.4715 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4715   -2.8442    0.1375 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8624   -1.1834    1.3462 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6266    2.6598    0.9131 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  2  0  0  0  0
  3 11  1  0  0  0  0
  3 31  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4 16  1  1  0  0  0
  5  8  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  0  0  0  0
 11 13  2  0  0  0  0
 12 14  1  0  0  0  0
 12 27  1  0  0  0  0
 13 15  1  0  0  0  0
 13 28  1  0  0  0  0
 14 15  2  0  0  0  0
 14 29  1  0  0  0  0
 15 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
162626

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
4
273
78
69
324
139
308
43
171
208
167
205
240
316
70
331
304
247
310
13
297
328
277
268
323
291
252
156
47
217
274
276
126
180
279
191
330
262
306
56
278
90
160
45
299
225
164
198
153
169
74
287
233
293
38
173
23
270
41
76
96
122
230
285
298
146
203
192
197
170
201
325
128
271
215
113
210
236
314
329
313
267
320
286
258
66
196
158
305
226
281
303
80
133
127
95
29
284
142
120
97
309
34
272
94
312
206
63
134
174
194
60
64
212
105
131
83
154
249
98
223
253
40
301
213
322
101
200
7
157
280
317
221
143
185
254
224
75
163
318
8
71
222
88
148
165
107
26
108
211
21
246
135
147
234
188
229
315
100
187
137
51
292
307
118
42
6
138
282
175
93
250
235
73
214
110
115
155
141
59
168
319
89
300
39
65
3
86
241
195
245
62
248
181
207
145
123
251
151
111
289
216
193
67
5
144
190
22
130
140
311
36
176
82
288
132
237
27
125
321
172
256
91
11
283
33
266
28
61
68
109
255
327
30
161
17
152
20
302
124
84
32
58
55
179
295
14
231
227
24
46
204
1
106
232
112
186
263
129
57
103
239
199
275
177
53
260
18
54
37
35
50
294
92
184
269
209
79
44
31
189
2
257
166
182
242
220
10
261
265
81
136
238
202
48
114
16
87
52
243
159
85
162
121
178
99
228
219
104
15
102
119
218
77
12
244
259
150
296
290
49
117
72
183
149
326
116
264
9
25
19

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.09
11 0.08
12 -0.15
13 -0.15
14 -0.15
15 -0.15
2 -0.57
27 0.15
28 0.15
29 0.15
3 -0.53
30 0.15
31 0.45
6 0.28
9 0.63

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 donor
1 7 hydrophobe
1 8 hydrophobe
6 10 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
4

>  <PUBCHEM_CONFORMER_ID>
00027B420000004E

>  <PUBCHEM_MMFF94_ENERGY>
39.4263

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 13110699211289580003
11543360 7 8070017866265013585
12251169 10 18201716266813935071
12363563 72 16805609157326990751
12707595 3 16008757917664478493
12892183 10 18201716215263661211
13296908 3 17240757372045351389
13464513 79 17821449066957923722
13533116 47 18409733963243702195
14115302 16 13479135704827403225
14252887 29 17821728338336544304
14341114 176 18202006525088514883
14341114 328 17775287196547069579
15375462 478 17917989460330538593
15501101 241 18261108569590312380
15848700 24 17022900155403282735
16752209 62 15213287613393899629
1798214 20 14345790539395639907
19050596 39 17917427666087115287
20281475 54 17968660393767454990
20369508 70 15285636650911516357
20559304 39 18131918160813468656
20645477 70 16371014048133181071
20671657 53 16226046699927984397
21065199 12 18343018848527565065
231179 274 12535628258377860394
23402539 116 17775275067986557165
23590187 302 11386365949985247487
26918003 58 18410008849713960035
276578 36 15339116832040984822
31174 14 18334283284711775868
3286 77 18334853896575376544
32948 21 13479121403066673895
4047638 21 11527946768264881086
42 15 18409451375717181963
4990 188 10375872991407480189
5374978 207 18060707195445570531
633830 44 12031783665088514011

>  <PUBCHEM_SHAPE_MULTIPOLES>
291.09
9.62
1.51
1.24
10.73
0.16
0.44
-2.64
-4.08
-1.17
-0.22
0.05
0.19
-0.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
591.197

>  <PUBCHEM_SHAPE_VOLUME>
169.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
