6432923
 OpenBabel05082101313D

 33 32  0  0  1  0  0  0  0  0999 V2000
    3.1204    1.9833    0.2699 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4607   -0.9620    0.3590 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5183   -0.4807   -1.6337 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1656    0.9276    0.3494 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8888    1.3517   -0.3867 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7767   -0.3690   -0.2021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140    0.2883   -0.2768 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0678   -0.8050    0.4975 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5071    0.7165   -0.9717 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6219   -2.0843   -0.1121 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6269   -0.2889   -0.8181 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5494   -0.8662    1.2831 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7647    0.5886    1.6423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9267    0.7902    1.4114 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1175    1.5510   -1.4412 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5341    2.3038    0.0279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9947   -0.2308   -1.2690 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0601   -1.1923   -0.1199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3914    0.0977    0.7885 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1091   -0.6573   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8760   -0.9625    1.5649 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8310   -0.0238    0.4133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8589    1.6737   -0.5724 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3154    0.8412   -2.0435 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8529   -1.9459   -1.1731 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5428   -2.3798    0.4003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9042   -2.9057   -0.0204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7959    1.8252    0.9505 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4489   -1.3160    0.8495 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2763   -1.4397    2.1740 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5068    0.6769    2.4416 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8316    1.0516    1.9803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1261    1.1696    0.7879 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 28  1  0  0  0  0
  2 11  1  0  0  0  0
  2 12  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  1  0  0  0
  5  7  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6  8  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  7  9  1  0  0  0  0
  7 19  1  0  0  0  0
  7 20  1  0  0  0  0
  8 10  1  0  0  0  0
  8 21  1  0  0  0  0
  8 22  1  0  0  0  0
  9 11  1  0  0  0  0
  9 23  1  0  0  0  0
  9 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  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>
6432923

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
11 0.66
12 0.28
2 -0.43
28 0.4
3 -0.57
4 0.28
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 10 hydrophobe
1 3 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0062289B000000BA

>  <PUBCHEM_MMFF94_ENERGY>
20.0566

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10465860 71 16153428341858594014
10751810 167 15430033253460007167
12186901 62 16153707600874999959
13296908 3 17676482877924320005
13533116 47 18200590414637315171
14123255 352 11239699878407430826
14251710 61 18186525388690313586
14252887 29 18261106413717449632
15527383 91 18411991230133854816
17041 49 17489871539892082064
18186145 218 17458339736735246392
19107657 162 17822567304194444376
20279233 1 17822842190807490949
20281475 54 18409453617399927742
20325693 3 15936410009849958783
20432913 95 18343012290286817450
20645477 70 18336529586766804070
20767249 462 11671773867314980674
20871999 31 15357984451325648615
21061003 4 17968101945140135525
22943178 12 17968084373896242732
231179 274 11527942357766114750
23402539 116 16200138899396251653
23557571 272 17241587516621272532
238078 22 13046812156987635497
528716 315 14418134032606303905
53428517 29 15267336306454110674
573450 72 17060334128335363351
6049 1 17894346704653328909
7615 1 17346029086418515961

>  <PUBCHEM_SHAPE_MULTIPOLES>
249.93
9.43
1.68
1.3
3.41
0.07
0.03
-4.38
1.78
1.97
0.12
-1.94
-0.05
0.32

>  <PUBCHEM_SHAPE_SELFOVERLAP>
459.466

>  <PUBCHEM_SHAPE_VOLUME>
158.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
