5362591
 OpenBabel05082101313D

 36 35  0  0  0  0  0  0  0  0999 V2000
   -2.1088   -0.2836    0.9023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0941   -2.0351   -0.5993 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.3091    1.1783   -0.1805 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1483   -0.2293   -0.7581 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9559    1.8783   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.4956   -0.9426   -0.8684 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0292    1.0980    0.8470 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1808   -1.0509    0.4844 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1578    0.1844    0.3947 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0729   -0.6449   -0.3399 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2560    0.8515   -0.0991 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7715   -0.5833    1.2770 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6579   -1.0950   -0.0564 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3155    1.6743   -0.9645 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9587    1.7765   -0.8303 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7786    1.1491    0.8086 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6851   -0.1780   -1.7504 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5090   -0.8545   -0.1281 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5070    2.0183   -1.0306 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0958    2.8804    0.3819 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3313   -1.9485   -1.2720 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1497   -0.4157   -1.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0956    1.2941    1.9141 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5045   -1.4492    1.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0368   -1.7302    0.4098 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5711   -0.0874    0.8247 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1013   -0.0140   -0.6728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7491   -1.2174    0.3031 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3018   -0.8817   -1.3849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1152    1.1098    0.9567 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2902    1.1184   -0.3475 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5588   -1.6572    1.2215 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6566   -0.2943    2.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5648    2.7366   -0.8682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2649    1.5689   -0.6884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4197    1.4066   -2.0213 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  2  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 12  1  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 14  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5362591

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.06
12 0.42
13 0.66
2 -0.57
23 0.15
27 0.15
5 0.14
7 -0.29
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
1 2 acceptor
1 8 hydrophobe
5 3 4 5 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
0051D39F0000015A

>  <PUBCHEM_MMFF94_ENERGY>
8.7711

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.299

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 10881404265909466045
11458722 120 18334860463453986073
12670545 2 18341614780895819910
13237642 15 9799687103904604948
13549 16 18333734615276531560
13897977 13 7853582296403384603
13897977 58 11530482229193799563
14123260 362 16298105389055997789
14251731 8 18335701603113756404
14251752 14 17749952146915121142
17041 50 18410291432259749288
17834072 14 17918272039440671104
17834072 8 18335699416558749261
1798214 20 18272091582803466150
18186145 218 17530958128879285144
1986462 14 18335703866582561727
200 152 17489588948107634616
20645477 56 18339075025073595017
20645477 70 18272658960899538966
20671657 53 17489310814568209393
20742870 56 18408888447264834496
21250096 35 18272932696345286090
21501925 9 17703795821169870024
22169311 21 17916863642064757632
22485316 2 18342458175228596264
23253445 4 16845562128968591922
23402539 116 17775005639939918401
23557571 272 16953670664217504712
23559900 14 18131347549097366592
32948 21 18113620058355183564
5281201 14 18261397800919555732
5283173 99 18337103472050488528
58051976 100 18409168830961487095
58999712 48 17749108868319192466
633830 44 17530963626606209600
6442390 28 9583225159530006316
93112 12 18339926016681414813
9882013 296 11455888057567033238

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
10.46
1.84
1.05
4.38
0.26
0.09
-1.86
-2.24
-0.23
-0.26
0.07
-0.05
0.38

>  <PUBCHEM_SHAPE_SELFOVERLAP>
512.742

>  <PUBCHEM_SHAPE_VOLUME>
172.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
