229153
 OpenBabel05082101313D

 44 44  0  0  1  0  0  0  0  0999 V2000
   -2.9465    0.5081    0.2722 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6312    0.1632    0.0768 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2483   -2.7589    0.9502 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0909   -1.7501    0.1700 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2457   -2.4517    0.8239 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8478   -0.3326    0.6514 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.7079   -2.5380   -0.6324 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2120   -2.3100   -0.8086 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6860   -0.9476   -0.2951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4060    1.3813   -0.7237 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9915    0.1949   -1.0412 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9535    1.4934   -0.3284 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4495    1.5849   -0.5898 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1451    2.7022   -0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2598    1.8321    0.9071 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7168    3.2288    1.3002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5318   -2.7436    2.0094 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4570   -3.7697    0.5803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1470   -2.0054    0.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9303   -1.8352   -0.9098 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7910   -3.2083    1.4035 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4915   -1.4985    1.2960 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7681   -0.2875    1.7435 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4831   -3.5458   -1.0069 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1599   -1.8611   -1.2898 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7612   -3.0968   -0.2773 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4673   -2.4129   -1.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7705   -0.8732   -0.4420 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5126   -0.8867    0.7820 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5069    0.8783   -1.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3347    0.1152   -2.0853 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9367    0.0851   -1.1663 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8224    2.1607    0.5303 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3363    1.8398   -1.1587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5129    1.7027   -0.8359 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9176    2.3475   -1.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7172    3.3907   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2020    2.5447   -0.9725 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1166    3.1769    0.2542 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2233    1.6900    1.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8598    1.1224    1.4863 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7732    3.3806    1.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1298    3.9926    0.7801 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5919    3.3798    2.3771 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2  6  1  0  0  0  0
  2 12  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 23  1  1  0  0  0
  7  8  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  8  9  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 12  1  0  0  0  0
 10 14  1  0  0  0  0
 10 30  1  6  0  0  0
 11 13  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 13 15  1  0  0  0  0
 13 35  1  0  0  0  0
 13 36  1  0  0  0  0
 14 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 15 16  1  0  0  0  0
 15 40  1  0  0  0  0
 15 41  1  0  0  0  0
 16 42  1  0  0  0  0
 16 43  1  0  0  0  0
 16 44  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
229153

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
10 0.28
12 0.28
2 -0.56
6 0.56

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
10

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 16 hydrophobe
1 2 acceptor
5 1 2 6 10 12 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

>  <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>
00037F21000001AA

>  <PUBCHEM_MMFF94_ENERGY>
29.8688

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.338

>  <PUBCHEM_SHAPE_FINGERPRINT>
12553582 1 17541956724291544967
13294875 104 18043518418088279714
13897977 150 18411987974480020459
15852999 172 18118094039524123173
17775402 16 17614845106601355087
18219364 16 17973465216567574017
19930374 2 17907566283488632552
20388701 513 17689996056624397892
20600515 1 18047189644933145414
20871998 184 17906168812630891361
21041028 32 16970284937827421883
21639500 275 17755850927760554453
220403 375 18339350980843016322
2334 1 18337398260813205071
23590187 152 17837769294058162024
238 59 18269537408380195165
2748010 2 18193854853159686694
2803657 2 16316970461567532414
3524813 1 17754181881461755519
5262128 65 17700702761215810495
57483677 104 18338795607106416661
5939293 188 18122055408383896030
7364860 26 18269266855357735132
81228 2 18116158959637068297
90316 7 17258478476224042368

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
4.98
4.33
1.15
0.15
0.04
0.11
-3.39
-0.13
-0.5
0.59
-0.42
-0.17
2.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
603.183

>  <PUBCHEM_SHAPE_VOLUME>
195.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
