6435839
 OpenBabel05082101313D

 40 40  0  0  0  0  0  0  0  0999 V2000
    0.8519   -2.1080    0.7049 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.1278   -2.3483   -1.4758 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3330    0.3689    0.0813 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1415   -0.5557   -0.1778 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2838    1.6670   -0.7297 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2291   -1.8223    0.6724 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4351    2.6236   -0.4165 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0704   -2.7686    0.3920 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4765    2.9753    1.0630 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0303   -1.9663   -0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2262   -1.2609    0.1868 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1568    0.2530   -0.2525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9447   -0.4893   -0.6413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8523   -0.1307    0.8827 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5776    1.3201   -1.0297 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9999    0.5717    1.2506 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7252    2.0224   -0.6616 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4363    1.6482    0.4786 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3458    0.5943    1.1530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2658   -0.1616   -0.1455 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2161   -0.0118    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1130   -0.8240   -1.2407 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3022    1.4281   -1.7999 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3315    2.1772   -0.5382 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2151   -1.5383    1.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1754   -2.3414    0.4819 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3902    2.1767   -0.7148 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3069    3.5391   -1.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1216   -3.1350   -0.6394 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1489   -3.6423    1.0480 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4971    3.3040    1.4245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.1860    3.7932    1.2275 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8153    2.1331    1.6734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4384   -1.3681    1.2441 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6462   -0.3870   -1.6824 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5612   -0.9744    1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0335    1.6245   -1.9199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5569    0.2778    2.1355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0651    2.8607   -1.2627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3304    2.1944    0.7645 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  6  1  0  0  0  0
  4 21  1  0  0  0  0
  4 22  1  0  0  0  0
  5  7  1  0  0  0  0
  5 23  1  0  0  0  0
  5 24  1  0  0  0  0
  6  8  1  0  0  0  0
  6 25  1  0  0  0  0
  6 26  1  0  0  0  0
  7  9  1  0  0  0  0
  7 27  1  0  0  0  0
  7 28  1  0  0  0  0
  8 29  1  0  0  0  0
  8 30  1  0  0  0  0
  9 31  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 11  1  0  0  0  0
 11 13  2  0  0  0  0
 11 34  1  0  0  0  0
 12 13  1  0  0  0  0
 12 14  2  0  0  0  0
 12 15  1  0  0  0  0
 13 35  1  0  0  0  0
 14 16  1  0  0  0  0
 14 36  1  0  0  0  0
 15 17  2  0  0  0  0
 15 37  1  0  0  0  0
 16 18  2  0  0  0  0
 16 38  1  0  0  0  0
 17 18  1  0  0  0  0
 17 39  1  0  0  0  0
 18 40  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6435839

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
19
1 -0.43
10 0.71
11 -0.14
12 0.03
13 -0.18
14 -0.15
15 -0.15
16 -0.15
17 -0.15
18 -0.15
2 -0.57
34 0.15
35 0.15
36 0.15
37 0.15
38 0.15
39 0.15
40 0.15
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 9 hydrophobe
5 3 4 5 6 7 hydrophobe
6 12 14 15 16 17 18 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
18

>  <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>
006233FF00000011

>  <PUBCHEM_MMFF94_ENERGY>
31.6597

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10042902 136 8718008503334582408
10937287 8 18340483473873097374
12633257 1 15791734160974686948
12925494 130 17971749970182343869
13828863 39 18336269028064579621
13955234 65 18189336762492417362
1420 369 8430323437288849404
14251764 38 18121780521914073357
14251764 75 18339930419287189560
14429114 114 18341610382559873321
14774955 27 18411416194073715383
15142526 21 18259985989493035130
15342168 16 18412543193455483463
1768 210 18055895822287978212
17810953 82 18408322173117833668
17834072 32 18338797935490394036
20621476 21 11964762891712534424
20621476 66 18263647424292825100
21315763 87 11891336503949302068
21365058 113 17695927539647125574
21401589 2 18261110841511876714
22849339 104 15267043883801124309
23559900 14 17974006150672474379
245318 6 17751095797437067476
270888 7 18339360872548610784
2838139 119 18342170090313093532
3459 39 18197758077190316960
3472631 163 18273496779700497588
34797466 226 18130514033420894703
44062 13 10231493898929290211
4990 188 12966545531679789423
5104073 3 18113620071018656939
56616090 13 18409165528311069146
57583515 39 8934993755220253443
633830 44 18411979139769775038
7288768 16 17895754123003266602
7808743 9 18337669849286727970
7970288 3 9511200529255571740
960060 61 12895066332202318250

>  <PUBCHEM_SHAPE_MULTIPOLES>
358.69
14.46
3.57
1.13
2.18
0.01
0
15.57
2.39
4.77
0.1
-0.4
0.11
0.27

>  <PUBCHEM_SHAPE_SELFOVERLAP>
712.932

>  <PUBCHEM_SHAPE_VOLUME>
212.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
