5362583
 OpenBabel05082101313D

 36 35  0  0  0  0  0  0  0  0999 V2000
   -2.8527   -0.9394    0.3366 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0068    1.3285    0.7340 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9230    0.2939    1.1032 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6916   -0.3556   -0.0538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3967    1.7080    0.8348 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2667   -1.7289    0.2935 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3983    1.7582   -0.2844 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9256    1.7368   -1.2256 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0938   -2.2904   -0.8531 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710    1.6968   -0.1025 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8470    0.5188   -1.2219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6284    0.3771    0.0628 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2282   -1.3286    0.4027 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3524   -2.7751   -0.0264 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5841    0.3416    1.9780 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0862   -0.3580    1.3855 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0322   -0.4575   -0.9239 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5088    0.3130   -0.3522 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2302    2.3791    0.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9457    2.0966    1.7566 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8982   -1.6525    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4521   -2.4228    0.5302 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7978    1.8239   -1.2933 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4201    1.7977   -2.1967 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5218    2.6514   -1.1208 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9373   -1.6333   -1.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4934   -3.2736   -0.5857 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4854   -2.4048   -1.7559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3122    1.6382    0.9128 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2445   -0.3855   -1.3733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5659    0.5865   -2.0455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8421   -0.6911   -0.2442 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5680   -1.2146    1.4374 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3917   -3.1111    0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9917   -2.9040   -1.0522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7385   -3.4207    0.6102 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 12  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  9  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 10  2  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 12  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 13 14  1  0  0  0  0
 13 32  1  0  0  0  0
 13 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>
5362583

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
158
208
44
213
214
174
74
367
363
18
242
444
197
15
79
221
338
329
382
293
172
20
370
148
171
19
108
268
426
65
106
149
77
8
121
168
50
445
285
194
94
4
1
128
205
40
435
236
112
252
360
373
217
164
62
223
73
296
141
190
244
265
219
227
284
204
162
28
393
356
237
126
262
441
325
61
383
231
361
474
283
187
24
458
344
448
212
72
399
287
299
45
431
218
409
235
222
465
119
173
133
256
122
34
234
101
29
430
420
365
118
22
381
437
16
282
331
473
264
64
67
104
442
457
453
239
416
386
137
294
455
263
228
13
424
378
292
289
339
55
451
340
125
258
347
48
233
379
314
353
456
215
401
84
402
443
371
142
42
390
27
343
109
275
369
432
429
117
318
388
59
85
157
319
183
113
274
43
254
398
238
68
11
206
160
245
39
364
261
63
185
116
3
269
199
439
438
251
397
321
111
276
306
286
124
422
403
146
78
140
6
354
36
99
272
346
446
52
21
203
5
355
9
37
313
271
90
196
7
46
139
460
54
315
165
358
418
92
60
17
291
152
454
58
216
138
41
249
177
290
351
224
302
192
366
273
400
304
300
12
469
143
31
69
307
407
349
345
414
49
464
10
32
207
461
334
281
317
255
250
182
301
145
362
350
180
211
120
130
169
467
247
201
200
468
151
341
114
267
436
243
434
76
391
312
472
134
394
191
240
93
277
253
320
411
89
225
100
298
110
53
179
156
447
202
220
30
270
450
372
384
428
131
266
38
51
75
91
260
337
425
348
66
408
396
323
357
303
14
412
150
229
35
415
359
376
257
71
417
115
248
70
57
198
462
81
335
155
410
466
56
327
96
87
132
147
309
423
352
163
463
387
459
184
449
161
288
395
107
135
186
230
278
279
470
259
105
97
166
33
377
82
232
368
103
86
23
311
80
25
427
47
188
226
375
129
297
316
241
95
83
332
295
452
181
389
210
144
170
330
433
176
471
127
167
209
328
333
305
153
26
326
102
154
123
336
98
178
136
413
195
246
421
342
175
405
419
404
280
392
193
380
324
322
308
385
189
440
406
374
159
310
88

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.29
11 0.06
12 0.66
13 0.28
2 -0.57
23 0.15
29 0.15
5 0.14
7 -0.29
8 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 9 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>
0051D397000000D0

>  <PUBCHEM_MMFF94_ENERGY>
12.1477

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10968037 57 18410014334113000771
117890 22 18411704308927752502
12006461 19 18409166644691134761
122479 349 10519980482965401032
12596599 1 18408880728818266075
12892183 10 17988358286054747697
13103583 49 17917447388096839266
13255334 9 18336264634292183338
13533116 47 18270961375075814483
13740256 8 18412265004740449774
13911882 115 18337392768219829978
14123255 352 9006761095774746366
14123255 52 10015320030557649033
1420 369 18336263565251372115
14251710 61 18410291410932138098
14251731 5 18409731768024764162
14251740 57 18119537780350030531
14251764 30 18059309660438231094
14252887 29 18336260266531983064
15342816 4 17386271203436805800
17959699 21 8286215941251566007
19107657 162 18337096930456100464
193927 3 18114187488043819443
19782 4 9079105657899309404
20281475 54 18408608050119648044
20403669 9 18408885118222685470
20621476 21 17915751869123711766
20621476 51 17914043468066024519
20621476 91 18189594122034051290
20645477 56 10447654629596910637
20645477 70 17679857382706007821
21354914 76 18410855507515233404
21713013 43 18041276569966721788
22620623 9 17313648387755787213
23503958 8 18343586230755510233
3057174 1 16233111293764285381
43658 37 9223239545793423013
4416823 128 18407758140341802892
4463277 69 18262227954010596487
5207 123 18261666078115685767
5352402 22 18202283602351023558
7062679 13 18336262349907833866
8217 86 18410304592799095894

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
10.59
3
1.08
2.41
1.36
0.14
10.89
-0.47
-0.09
0.32
0.23
-0.24
1.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
507.347

>  <PUBCHEM_SHAPE_VOLUME>
174.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
