5367682
 OpenBabel05082101313D

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.1978    0.3071   -0.2198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8221   -1.3128   -0.4656 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7606    0.7964   -0.7917 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4276    1.0104   -0.0764 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4893   -0.4341   -0.2534 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4831   -0.1524   -0.2787 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8971    0.1198    0.9691 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7697   -0.6282    0.2678 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7508   -0.3177    1.2396 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6161    1.0481    0.0311 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9253    0.9615   -0.2470 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8366   -0.0732    0.3436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8863   -1.3249   -0.5187 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3862    1.6879   -0.6659 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5931    0.6676   -1.8677 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5476    1.1897    0.9957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9655    1.9074   -0.5073 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4642   -0.4731   -0.7577 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0196   -1.3875   -0.4955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5481   -0.6164    1.4442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4733    0.7351    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1544   -1.2032   -0.5823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3063   -1.3228    0.9792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1908    0.6512    1.4967 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8372   -0.4568    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4544   -1.0961    1.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0381    1.8385   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3601    1.6701   -0.9469 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.8439    0.3592    0.3969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5817   -0.3240    1.3774 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6006   -2.0417   -0.1010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9083   -1.8149   -0.5685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2033   -1.0910   -1.5408 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1  8  1  0  0  0  0
  2  6  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
  7  8  1  0  0  0  0
  7 10  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  8 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 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 28  1  0  0  0  0
 12 13  1  0  0  0  0
 12 29  1  0  0  0  0
 12 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>
5367682

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
352
300
425
38
146
256
40
155
359
42
424
270
291
201
107
374
280
114
123
433
63
350
286
32
332
386
131
288
260
328
187
356
371
75
430
179
361
46
248
408
231
400
99
274
397
97
308
190
415
317
398
79
124
323
303
105
33
439
261
3
31
269
23
428
334
100
13
407
8
262
203
206
367
265
60
384
184
150
234
450
401
293
113
252
163
349
166
127
420
151
445
108
443
21
380
73
10
378
369
227
173
375
88
447
289
263
319
353
325
70
39
24
202
195
344
90
101
220
421
66
339
92
176
363
372
104
441
244
370
106
219
171
429
83
338
354
379
52
432
331
69
19
388
95
11
410
273
78
115
178
435
71
224
167
340
438
45
154
417
285
14
48
255
426
358
30
2
209
414
141
162
326
440
134
365
278
246
74
437
241
431
309
341
306
144
301
390
364
236
214
96
172
329
147
436
406
25
423
253
427
313
37
229
324
27
395
294
287
345
197
250
355
418
16
182
12
413
183
212
138
67
122
82
348
399
297
54
58
373
228
232
335
191
416
84
129
259
168
223
44
422
377
226
455
295
43
174
360
9
135
128
311
41
50
116
346
5
405
199
192
247
47
120
103
80
185
7
298
446
282
109
64
457
276
242
393
200
186
281
89
81
342
15
404
36
258
77
20
290
382
394
337
391
419
396
26
271
177
145
411
152
322
188
143
91
448
266
454
307
347
403
181
299
55
357
65
205
302
119
217
251
53
102
412
249
272
330
98
304
29
239
28
213
245
336
257
381
165
456
22
207
296
221
121
434
327
139
233
87
451
444
211
86
156
49
170
351
453
72
175
51
169
193
385
321
310
194
85
343
267
198
196
216
132
222
409
17
279
160
366
362
225
376
56
130
126
238
61
235
305
264
4
240
62
59
312
237
449
68
34
277
112
117
93
142
137
140
189
18
148
292
210
159
392
136
111
125
35
315
118
320
208
110
57
284
215
268
254
243
180
76
204
318
452
218
383
283
133
387
333
230
275
316
149
161
158
164
402
6
314
153
368
442
94
389
157

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.29
11 -0.29
12 0.14
2 -0.57
27 0.15
28 0.15
4 0.06
6 0.66
7 0.14
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 13 hydrophobe
1 2 acceptor
1 9 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>
0051E7820000012C

>  <PUBCHEM_MMFF94_ENERGY>
11.4706

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 16415476081867089490
114248 4 17846780710722672793
124424 183 17676211268709125360
13167823 11 18407757032272259395
14123238 8 18410293614002434589
1420 363 16845578621015176246
14251718 22 18412829118134142732
14251731 8 8214148456093852719
14573314 32 13912593931730435731
17834072 33 18260548943688357278
17834072 8 13912320166277822890
18342897 14 8502655900163570028
200 152 18273498983393168891
20279233 1 18040729047150855043
20300324 65 18409732867984726369
20645477 70 17967814916971333650
23402539 116 18260543416429535381
23402655 69 18410293563048656029
23557571 272 17988657250439006669
265663 24 18260265252487474987
351380 180 18186237329291458637
42 15 16660364753487166928
522135 26 16660083300486368056
53428517 58 18131073731445626121
57483677 66 18412262809426975950
58051976 378 18060139817175255807

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
11.95
1.2
0.92
1.92
0.05
0.16
1.34
0.19
0.49
-0.16
-0.47
0.06
-0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
473.66

>  <PUBCHEM_SHAPE_VOLUME>
160.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
