170977
  -OEChem-10271502003D

 31 30  0     1  0  0  0  0  0999 V2000
    4.0535   -1.4192   -0.0022 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8210   -0.6256    0.1100 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9785    0.3199   -0.2198 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5298    0.0036   -0.2411 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3249   -0.2986    0.1629 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6839   -0.9631    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5203    0.5949   -0.1746 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0791   -0.4139   -0.2759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.8623   -0.0266    0.1804 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4260    0.8308    0.4904 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7346    1.9978   -0.0866 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9457   -1.5637   -0.4444 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8417   -0.8753    1.1778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8472    1.2676    0.3161 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9715    0.5502   -1.2919 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6535    0.9287    0.3333 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5478    0.2741   -1.3036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3319   -0.5159    1.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4409   -1.2591   -0.3545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6514   -1.2553    1.1151 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5342   -1.8957   -0.5037 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4204    1.5498    0.3551 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5107    0.8242   -1.2469 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1288   -0.2209   -1.3541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.6782    0.6542   -0.0813 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9233   -0.2363    1.2529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0134   -0.9650   -0.3624 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4318    0.7688    1.5756 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9921   -1.6494    0.9409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9803    2.8622    0.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7468    2.1128   -1.1647 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 29  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 12  1  0  0  0  0
  2 13  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  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  2  0  0  0  0
 10 28  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
170977

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
356
3
379
162
370
347
265
7
158
33
306
382
2
177
71
416
319
95
399
233
146
338
215
67
317
77
105
284
253
94
417
15
330
305
389
29
384
255
259
419
165
91
211
412
325
172
56
402
143
199
266
278
312
267
299
373
393
50
383
360
242
381
226
196
421
53
181
13
405
160
86
340
159
260
171
401
18
336
288
9
343
371
112
187
186
236
400
344
10
369
11
374
6
313
119
68
5
279
415
222
359
114
129
296
357
231
345
28
395
16
300
262
318
120
235
38
388
326
89
200
335
230
24
49
26
193
234
304
293
221
8
286
410
209
131
322
123
271
92
167
358
283
101
409
307
155
365
88
396
223
256
169
328
174
42
321
404
217
391
291
188
61
237
339
333
138
403
4
216
87
387
69
97
334
130
376
31
137
240
368
104
314
407
276
364
14
397
12
124
103
79
392
309
46
301
62
337
414
292
136
363
73
310
348
22
198
133
252
341
82
99
316
390
134
34
204
332
64
272
380
303
80
183
385
17
315
377
21
282
324
121
277
41
206
220
294
149
298
251
287
107
361
106
19
281
420
289
96
108
48
51
210
57
285
25
349
366
225
93
109
367
353
219
139
297
411
354
372
70
23
398
128
47
191
122
418
37
154
153
250
179
269
43
329
218
116
85
192
351
166
212
66
201
378
35
408
263
185
386
320
27
208
176
59
275
302
74
30
142
125
323
197
78
394
151
40
239
327
84
157
227
274
290
164
76
270
214
141
65
60
273
180
308
54
83
249
311
36
246
58
72
331
175
132
20
241
113
55
258
362
257
203
75
44
184
205
32
178
161
110
163
280
413
102
248
254
229
224
98
147
81
268
135
261
244
145
247
202
207
238
126
245
375
406
148
150
355
152
195
63
264
127
232
350
189
140
144
346
228
100
342
45
352
156
118
190
295
243
170
213
182
168
39
173
115
194
111
90
117
52

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
10 -0.29
11 -0.3
28 0.15
29 0.4
30 0.15
31 0.15
8 0.42

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 11 hydrophobe
1 9 hydrophobe
3 2 4 6 hydrophobe
3 3 5 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
1

> <PUBCHEM_CONFORMER_ID>
00029BE100000001

> <PUBCHEM_MMFF94_ENERGY>
2.039

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.459

> <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 18410013260592566995
13081056 2 18335137574997112037
14123238 8 18409167723344877111
14251732 16 18338519763612578971
17834072 33 18202560713820186303
17834076 25 17530967981534223270
20605781 2 18337673126178430760
20645477 70 18343303630566270870
20719005 15 18410012117978298263
212847 35 18059855069080128552
22485316 2 18408039624267384651
22959321 54 18342460361056116584
23048698 100 18343304759978645682
23402539 116 18271519828588743677
23402655 69 18130787884144865412
23532345 1 18410859866806968130
23557571 272 17023184856254049503
4047638 21 18411420622348508178
42788 4 18412263922450778755
449060 50 18409167727423573159
449060 62 18341332270874032868
522135 26 18343022181590985078
5374978 207 18260824895263454352

> <PUBCHEM_SHAPE_MULTIPOLES>
220.51
11.84
1.37
0.66
11.77
0.37
-0.01
2.02
-0.53
-2.11
0.01
-0.03
0.03
0.17

> <PUBCHEM_SHAPE_SELFOVERLAP>
394.36

> <PUBCHEM_SHAPE_VOLUME>
143

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
