69346
 OpenBabel05082101303D

 31 30  0  0  0  0  0  0  0  0999 V2000
    0.2284    0.4277   -0.1590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5477    2.0595   -0.1093 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3459    0.2726    1.2762 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6961   -0.9355   -0.2743 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3933   -1.6793    0.0199 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0347    0.0941    0.8092 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1524   -1.4879    0.3469 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1633   -0.7828    0.0470 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3020    0.8967    0.5057 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1927   -1.3609   -0.7680 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6228    0.0825   -1.0434 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2496    1.6393   -0.8204 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2058    0.7741    0.1695 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5959   -0.4451   -1.2486 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5142   -1.6604   -0.3578 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2340   -2.4375   -0.7551 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4675   -2.1854    0.9890 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1723   -0.4256    1.7656 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2214    0.8074    0.9647 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5017   -1.1389    1.3208 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9412   -2.5563    0.4816 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4594    1.6205    1.3141 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1706    0.2276    0.5076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7894   -1.7877   -1.6942 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0719   -1.9563   -0.4937 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7930    0.6784   -1.4319 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4034    0.0651   -1.8133 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3423    2.2466   -0.8976 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2855    0.9525   -1.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1123    2.3081   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9178    2.5174    0.6753 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2 13  1  0  0  0  0
  2 31  1  0  0  0  0
  3 13  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  8  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  9  1  0  0  0  0
  6 18  1  0  0  0  0
  6 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
  9 12  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 11  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 11 13  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
69346

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
11 0.06
13 0.66
2 -0.65
3 -0.57
31 0.5
5 0.06
7 0.06
8 0.45

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
1 3 acceptor
3 2 3 13 anion
4 4 5 6 9 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00010EE20000010B

>  <PUBCHEM_MMFF94_ENERGY>
9.3063

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.512

>  <PUBCHEM_SHAPE_FINGERPRINT>
11137873 295 11167941368342452567
11543360 7 15195275486779620984
11769659 78 8790884090335436990
12006461 19 8430319052032093300
122479 349 18408041788424363363
12932764 1 17385997343595502646
13675066 3 15574982958403847402
14123260 362 18272656757006484984
1420 369 8502362347929207757
14415576 193 18342175549116455814
15239191 94 9367350353261054428
177051 138 8142078771437974574
17834072 32 18339360743430781013
18186145 218 18336262362639456286
18915474 69 10879994679270930680
20112054 13 18114462271377034597
20645477 56 18202284731642644259
20645477 70 16845585192758465758
20671657 53 10159690300698941875
21501925 9 7997970150778655438
22485316 2 9943534015918382870
23403322 49 10015864275649142233
23500284 214 18334860523652074042
23557571 272 17845944050977595190
27216 239 18186803565369472233
8199 26 18411138026227350524

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
8.43
1.88
0.98
3.94
0.21
0.01
5.04
0.15
-0.28
-0.18
-0.19
0.08
-0.48

>  <PUBCHEM_SHAPE_SELFOVERLAP>
465.89

>  <PUBCHEM_SHAPE_VOLUME>
155.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
