20836326
 OpenBabel05082101323D

 33 32  0  0  0  0  0  0  0  0999 V2000
   -2.0192    0.9273    0.6253 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6686   -1.2830    1.1869 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3249   -0.5002   -0.2325 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5266    0.7995   -0.0901 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4568   -1.7543   -0.1020 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4640    0.9520   -1.1398 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0519    2.2932    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154    1.6172   -0.9469 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7586   -1.8069    1.2481 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8300    1.3649    1.2693 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583   -0.6983   -0.7892 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1424   -0.4266    0.4529 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1759   -1.4847   -1.8263 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1141   -0.5187    0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8305   -0.5200   -1.2062 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1317    0.8756    0.9267 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2322    1.6316   -0.2103 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7160   -1.8104   -0.9069 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1005   -2.6359   -0.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6520    0.5247   -2.1215 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8253    2.6982    0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6780    3.1576    0.0889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3974    1.6795   -1.7651 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712   -2.7793    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4699   -1.6794    2.0702 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9875   -1.0489    1.3332 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2073    0.5458    1.6264 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1367    1.9295    2.1571 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2927    0.2481   -1.2295 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8587   -1.2432   -0.4857 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8567   -2.4522   -1.4251 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7903   -1.6660   -2.7133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2772   -0.9409   -2.1338 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 10  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  2  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
20836326

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
26
166
370
222
169
209
132
345
101
47
76
33
378
12
137
332
75
195
306
14
329
257
179
93
366
335
207
186
228
50
349
238
90
342
204
390
351
192
125
29
110
271
104
309
266
30
269
288
24
203
184
239
159
245
162
7
171
172
352
217
254
158
102
57
241
285
227
178
248
355
216
4
348
5
208
6
261
53
343
148
278
231
320
153
196
8
368
396
210
96
364
51
136
25
270
189
338
369
173
45
313
220
214
66
155
113
73
60
305
198
91
365
297
20
190
156
74
224
331
294
105
292
134
32
263
129
95
127
225
318
304
19
281
299
42
219
81
347
356
290
328
199
17
59
353
358
183
141
284
43
80
18
218
16
139
232
259
260
226
391
147
212
350
323
22
247
168
72
92
170
235
211
83
89
130
39
122
88
107
69
233
336
340
375
337
181
274
326
341
10
374
334
154
106
63
395
152
120
361
9
3
31
325
268
58
13
346
344
230
99
314
300
84
244
61
221
143
87
359
111
243
301
71
363
275
40
163
293
240
27
321
213
182
11
70
277
121
197
394
37
140
234
387
371
117
319
279
115
379
149
67
52
118
255
85
177
194
330
161
315
282
367
242
253
100
385
68
389
36
21
262
229
2
114
142
15
380
109
258
34
48
112
357
175
339
206
56
377
123
54
295
360
62
316
187
116
64
237
307
49
317
272
180
322
119
86
23
44
376
251
28
133
108
65
185
310
265
157
333
372
264
327
381
250
55
46
312
151
393
200
236
82
388
145
202
354
287
201
386
276
124
215
384
188
191
165
362
273
98
131
78
280
296
146
79
144
38
382
97
324
77
289
205
392
193
128
246
286
167
135
283
383
303
373
150
291
298
41
308
164
35
176
103
94
252
249
174
311
223
256
302
267
138
160
126

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 0.28
11 0.06
12 0.66
2 -0.57
20 0.15
23 0.15
4 0.14
6 -0.29
7 0.14
8 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 acceptor
1 9 hydrophobe
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
013DEFE6000000A6

>  <PUBCHEM_MMFF94_ENERGY>
9.63

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.323

>  <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 18124026823894605108
14251711 518 18263927635546707482
17834072 14 17460283626501928826
19777482 4 17539374692774370786
20201158 50 17967812764638667882
20442098 301 18198908011464608910
20606313 34 18338517434827512533
20653085 51 8070024506153026164
22802520 49 14851606587251184669
23419403 2 17183556387902089672
23598291 2 18193025709850047949
23598294 1 17773619164040056521
58143232 49 18201429311770282190
58245506 1 17168414965798990503
6338986 31 18271515472642748245

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.82
2.42
1.48
0.63
0.31
-0.14
-2.38
-0.71
0.32
0.17
-0.6
-0.31
-1.03

>  <PUBCHEM_SHAPE_SELFOVERLAP>
472.518

>  <PUBCHEM_SHAPE_VOLUME>
161.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
