5355856
 OpenBabel05082101313D

 40 39  0  0  0  0  0  0  0  0999 V2000
    2.0491    0.2633   -0.1344 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7345    1.2957   -1.3246 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4345    1.6511    1.2007 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7767    0.1556    1.2168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1484    1.9749    0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9583   -0.4108   -0.1643 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0924    1.1447    0.3650 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0869    3.3527   -0.1386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2177    1.4028   -0.3086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6680   -1.4945   -0.5315 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0472   -0.9422   -0.4247 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6351   -1.5742    0.9025 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2960    0.3409   -0.6981 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4638   -2.3677    0.3961 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7235   -1.9126   -1.9769 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3728   -2.8797    1.1510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655    2.1871    0.7233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3630    2.0271    2.2282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0140   -0.4158    1.7568 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7084    0.0437    1.7843 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4334    0.1089   -0.9640 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1559    0.1703    0.8434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2409    4.1093    0.6383 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8774    3.4645   -0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1382    3.5805   -0.6313 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7074    2.2719    0.1447 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0588    1.5679   -1.3801 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1173   -0.7077   -0.4024 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8573   -1.6269   -1.2580 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8315   -0.8783    1.7268 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5611   -1.7941    0.9178 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1355   -3.4088    0.3090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3557   -2.0818    1.4457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5278   -2.3179    0.1431 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7587   -1.9044   -2.3337 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1435   -1.2508   -2.6287 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3237   -2.9254   -2.0934 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4549   -2.7176    1.1862 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1596   -3.6076    0.3616 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0637   -3.3145    2.1067 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  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  2  0  0  0  0
  5  8  1  0  0  0  0
  6 10  2  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  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
 10 14  1  0  0  0  0
 10 15  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 16  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 14 32  1  0  0  0  0
 14 33  1  0  0  0  0
 14 34  1  0  0  0  0
 15 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5355856

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 -0.28
11 0.06
13 0.66
14 0.14
15 0.14
2 -0.57
21 0.15
22 0.15
3 0.14
4 0.14
5 -0.28
6 -0.29
7 -0.29
8 0.14
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 16 hydrophobe
1 2 acceptor
1 8 hydrophobe
3 10 14 15 hydrophobe
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0051B95000000119

>  <PUBCHEM_MMFF94_ENERGY>
17.7629

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

>  <PUBCHEM_SHAPE_FINGERPRINT>
10090160 65 18118129306107752196
11159736 12 18408881807066319722
12410352 35 18411134706207146166
12553582 1 18201722919971659775
12824470 246 18341617039921783337
13004483 165 18272647961546562817
13887833 79 16370996395548874543
13931106 250 18198047098018176541
1420 369 18342459270028941123
14576447 43 18335146418645757502
15342816 4 18341061812240458620
15537594 2 18266481899709987905
19032999 76 17345164861931990127
20281475 54 18411143528011924104
20291156 8 18271528714348590631
204376 136 8790618008980152253
20621476 51 18269547248087479438
20645477 70 17530966891060988138
20671657 53 18338799043481251557
21054139 6 18335149734698152942
235170 7 16515689999686695807
23622692 118 18337105675341590614
27216 239 10664100069398764213
351380 3 18129108977382110607
4283 87 17970627377304899498
556388 4 18336265746762501074
5924683 9 18268982107747593152
603831 33 18335432265778246012
85463 6 18059846277350567391

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
10.07
3.58
1.37
4.95
0.43
-0.25
-9.56
-0.43
-1.06
0.28
-0.4
-0.49
-2.68

>  <PUBCHEM_SHAPE_SELFOVERLAP>
597.028

>  <PUBCHEM_SHAPE_VOLUME>
197.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
