92431
 OpenBabel05082101313D

 37 38  0  0  1  0  0  0  0  0999 V2000
   -6.2921   -1.5837   -1.2864 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -2.7106    2.0086   -1.0292 F   0  0  0  0  0  0  0  0  0  0  0  0
    3.1722    1.4309   -0.8250 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8563    1.0442    1.3985 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1948   -1.0901   -1.0291 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.2705   -1.3427    0.9952 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4674   -0.6244    1.3535 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.2367    0.8162   -0.1158 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.9209    1.3342   -0.2718 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5168    1.0352   -0.9032 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9018    0.7110   -0.9819 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6867    1.8609    0.9926 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6145    1.1389    0.8498 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3706    0.6131   -0.4189 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4142    1.7629    1.5554 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9283   -0.6592    0.0390 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8861    0.4506    0.7554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3112    0.9480   -0.4764 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3723    0.3185   -1.1176 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8083   -2.4677   -0.9967 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9814   -0.7820   -0.5247 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4958   -1.2103    0.7003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9895   -2.7427    0.1844 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3175   -2.9703    1.1527 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3437    1.2639    0.8784 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7195    2.1051   -1.0189 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3718    0.5645   -0.4079 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4350    0.6152   -1.9122 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0846    0.2988   -1.9702 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4710    2.3653    1.5491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0958    0.0598   -1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2292    2.1779    2.5424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7135    0.6955   -2.0779 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2369   -2.6664   -1.9089 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7050   -3.0965   -1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9281   -2.0635    1.2144 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7205   -3.1697    2.0118 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 21  1  0  0  0  0
  2 18  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 13  1  0  0  0  0
  4 17  1  0  0  0  0
  5 16  1  0  0  0  0
  5 20  1  0  0  0  0
  6 16  2  0  0  0  0
  7 17  1  0  0  0  0
  7 22  2  0  0  0  0
  8 10  1  0  0  0  0
  8 16  1  0  0  0  0
  8 25  1  1  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 10 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 14  1  0  0  0  0
 11 29  1  0  0  0  0
 12 15  2  0  0  0  0
 12 30  1  0  0  0  0
 13 14  2  0  0  0  0
 13 15  1  0  0  0  0
 14 31  1  0  0  0  0
 15 32  1  0  0  0  0
 17 18  2  0  0  0  0
 18 19  1  0  0  0  0
 19 21  2  0  0  0  0
 19 33  1  0  0  0  0
 20 23  1  0  0  0  0
 20 34  1  0  0  0  0
 20 35  1  0  0  0  0
 21 22  1  0  0  0  0
 22 36  1  0  0  0  0
 23 24  3  0  0  0  0
 24 37  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
92431

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
261
437
115
313
50
303
473
131
173
259
142
307
395
44
258
14
273
39
424
231
354
388
409
352
20
226
146
321
256
209
275
301
72
88
94
380
75
381
171
11
286
450
289
417
279
378
255
384
344
150
217
325
461
194
373
202
187
237
287
385
340
220
252
101
404
420
360
192
434
135
139
427
212
167
474
119
320
428
243
96
143
387
235
468
326
369
368
195
78
389
408
182
52
435
85
102
197
22
233
169
200
249
372
145
274
472
462
47
130
406
342
391
345
185
64
327
10
251
206
247
371
134
283
463
12
467
222
316
333
241
398
308
7
76
362
181
35
144
91
184
210
95
338
248
159
264
319
341
36
396
317
365
221
447
270
277
99
470
455
432
407
178
335
3
318
98
21
272
60
351
422
176
448
421
265
51
218
410
111
449
216
198
27
361
263
110
140
400
114
234
108
457
290
451
55
160
174
429
465
54
311
49
156
291
336
357
471
208
45
436
86
353
254
278
276
390
81
285
188
262
53
77
120
13
401
452
347
9
253
153
443
172
257
426
229
348
245
23
2
350
152
107
164
366
57
228
109
469
112
40
118
236
213
459
433
79
374
370
199
242
334
138
117
456
87
302
363
423
240
31
413
300
113
8
442
59
379
136
123
281
415
394
299
105
73
403
375
158
56
331
271
260
211
162
132
33
137
175
219
149
32
97
16
155
17
92
414
61
294
67
127
282
93
141
125
196
15
30
69
42
239
163
147
238
205
416
168
58
419
106
431
343
4
116
266
18
161
180
82
65
66
364
297
312
201
29
121
48
383
386
304
454
227
6
189
382
37
215
355
393
38
148
324
267
207
460
26
191
43
41
412
438
337
377
70
458
122
71
288
62
84
441
296
214
439
269
83
323
154
186
74
151
126
166
425
356
244
24
28
330
464
314
19
224
329
466
310
90
440
183
34
103
179
203
230
430
392
445
89
399
315
367
124
446
349
225
444
246
359
80
177
405
284
376
204
309
46
25
339
232
322
170
5
165
63
68
306
268
100
328
128
453
190
223
133
193
293
129
292
104
411
250
402
295
418
397
298
157
305
346
358
280
332

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
30
1 -0.18
11 -0.15
12 -0.15
13 0.08
14 -0.15
15 -0.15
16 0.66
17 0.39
18 0.19
19 -0.15
2 -0.19
20 0.48
21 0.18
22 0.16
23 -0.2
24 -0.18
29 0.15
3 -0.36
30 0.15
31 0.15
32 0.15
33 0.15
36 0.15
37 0.18
4 -0.17
5 -0.43
6 -0.57
7 -0.62
8 0.34
9 0.08

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 24 hydrophobe
1 3 acceptor
1 4 acceptor
1 6 acceptor
1 7 acceptor
6 7 17 18 19 21 22 rings
6 9 11 12 13 14 15 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
24

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0001690F000001B5

>  <PUBCHEM_MMFF94_ENERGY>
81.1346

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.569

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 18411139177426090777
10447042 23 18410008840823338478
11045977 3 12175620681239211893
11370993 70 18113903775014789226
11595378 159 15698002894687529523
11796584 16 18272367534520468485
12553582 1 17489867133065836004
12596602 18 16702024213860521435
13583140 156 18201144495135403109
14251740 57 17632584807782755614
14787075 74 18343308084736941842
14931854 50 18413111670894710470
15238133 3 10447660131106872450
15537594 2 18060143162833596567
17134984 74 18265602355555736271
17138139 8 18056749051747988886
17857418 61 18342453764260435535
200 152 18344147003545698725
20626108 58 18115294580272931752
20645477 70 18261392226478876996
21857420 4 13281471723709515389
22393880 68 18189621536040382190
235170 7 17894347769952482789
23559900 14 18188204416234905445
23596394 208 18186795860002944943
33382 64 18340490053815365699
339767 52 17774708788980060671
351380 3 17489592289666174157
4098825 35 18261666001191409477
4280585 95 17686050596698743866
4340502 62 18341325712791469728
46194498 28 17749391524512312437
463206 1 18341046441032923963
6669772 16 17913194640730694864

>  <PUBCHEM_SHAPE_MULTIPOLES>
460.05
12.04
2.76
1.42
8.63
1.88
0.18
3.5
-4.04
-1.83
0.43
0.43
-0.03
-0.5

>  <PUBCHEM_SHAPE_SELFOVERLAP>
972.094

>  <PUBCHEM_SHAPE_VOLUME>
257.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
