6008212
 OpenBabel05082101313D

 39 38  0  0  1  0  0  0  0  0999 V2000
    0.4954    0.8581    0.1141 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0956    0.9945   -2.1071 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1586   -0.3270   -1.1925 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8751    0.8480   -0.2451 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8180   -1.7048   -0.6104 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3494   -1.7719   -0.1810 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7220    0.8100    1.0308 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0569   -3.1356    0.3820 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4097    1.9779    1.9591 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5075   -3.1984    0.8345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3888    0.9350   -0.9214 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7855    0.9421   -0.3898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9180    1.0621   -1.3661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9048    0.8692    0.9486 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1712    0.8407    1.7444 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2339   -0.3236   -1.4176 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6833   -0.2351   -2.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1001    1.7856   -0.7711 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4705   -1.9378    0.2383 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0144   -2.4702   -1.3708 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3102   -1.5478   -1.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1687   -1.1232    0.6719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7869    0.8221    0.7731 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5268   -0.1096    1.5935 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1079   -3.9045   -0.3824 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5907   -3.3905    1.2299 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3746    1.9444    2.3129 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0634    1.9450    2.8366 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5710    2.9347    1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7455   -4.1981    1.2110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1854   -2.9755    0.0046 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6985   -2.4784    1.6364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8705    1.3158   -0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7075    1.8531   -2.0942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0438    0.1208   -1.9105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0470    0.8128    1.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1500   -0.0109    2.4326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0707    0.7397    1.1343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2575    1.7555    2.3387 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 16  1  0  0  0  0
  3 17  1  0  0  0  0
  4  7  1  0  0  0  0
  4 18  1  6  0  0  0
  5  6  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  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6008212

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.43
11 0.71
12 -0.12
13 0.14
14 -0.29
15 0.14
2 -0.57
36 0.15
4 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 10 hydrophobe
1 13 hydrophobe
1 15 hydrophobe
1 2 acceptor
1 9 hydrophobe
4 3 5 6 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
005BAD940000014E

>  <PUBCHEM_MMFF94_ENERGY>
30.0353

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.45

>  <PUBCHEM_SHAPE_FINGERPRINT>
10064457 181 17979960122010613355
108231 29 18052824637472365762
11086676 242 17471004152335016178
11680611 10 17751635692021172014
13132413 78 16032391176858169981
13583140 156 18055646019085878289
13764800 53 17625801027329630872
14817 1 16260464759224366995
15207287 21 17314766560874032501
15852999 172 18266155357667814039
15881359 60 18113900519819832555
16945 1 18119262661591809414
19930374 2 18188201121709899603
20388701 513 17907009934863164906
20539784 86 18057618580777439169
21041028 32 17119187429321370979
21061003 4 17834953075259356874
21524375 3 17559370630802696432
23419403 2 16839154247820777060
2748010 2 18114754711358006583
4340502 62 18269251570223113717
495365 180 18047732829188854373
5337951 7 18058469650417330980
568465 68 18047473318495365594
5845 1 17336462416218156022
81228 2 18120097444283886691
9981440 41 16264558353332736336

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
4.26
3.17
1.82
1.07
3.81
0.04
-2.22
1.2
0.24
1.2
0.26
-0.94
1.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
560.394

>  <PUBCHEM_SHAPE_VOLUME>
184

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
