6366072
 OpenBabel05082101313D

 36 35  0  0  1  0  0  0  0  0999 V2000
    0.4001    1.6160    0.1822 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8631    0.3539    2.0539 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9636    0.6203   -1.1634 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3653   -0.4982   -0.1979 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4665    0.9255   -1.1508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8598   -0.8204   -0.2287 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9910    1.3318    0.2379 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2185   -1.8847    0.7974 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    0.6985    0.3427 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2029    0.8461    0.9857 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280    1.4651   -0.9751 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -0.7623    0.1186 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0188   -1.2222   -0.3902 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3105   -2.6693   -0.6122 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2552    0.3398   -2.1827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5218    1.5317   -0.9159 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1181   -0.2153    0.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7913   -1.4036   -0.4304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2433    1.7256   -1.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8997    0.0501   -1.4911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4401    0.0867   -0.0234 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1432   -1.1684   -1.2286 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2016    0.5513    0.9728 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5041    2.2435    0.5622 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2997    1.1303    1.0434 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9805   -1.5492    1.8119 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6728   -2.8140    0.6054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2897   -2.1049    0.7555 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9302    1.0637   -1.7203 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4023    2.5285   -0.8320 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6305    1.4242   -1.4164 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0938   -1.4820    0.3823 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8090   -0.5246   -0.6536 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1897   -2.9654   -0.0319 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5210   -2.8483   -1.6710 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4751   -3.3121   -0.3174 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  1  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 13  2  0  0  0  0
 12 32  1  0  0  0  0
 13 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6366072

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 0.66
12 -0.29
13 -0.29
14 0.14
2 -0.57
32 0.15
33 0.15
7 0.28
9 0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 11 hydrophobe
1 14 hydrophobe
1 2 acceptor
1 8 hydrophobe
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00612378000000D0

>  <PUBCHEM_MMFF94_ENERGY>
15.7023

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.374

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 12757448136791654070
12616999 72 18261677081558251420
12633257 1 16128650873133401693
12824470 246 18129101126197334554
13103583 49 16988849392993830447
13705890 14 18336540543502747380
13911882 115 18189621720549792139
13955234 65 18200028598317968000
14123255 352 9295281742489918727
14123255 52 8430299247995900950
14251710 61 18411418380022275414
14251732 14 16298682658762940435
14251764 30 17968392220742576979
14252887 29 18338791338051576873
14774955 27 7925625596637378543
15061688 2 9223229646110057629
15342816 4 17240750831126761305
15375462 189 17418364801401040168
15477762 27 18408323276945443404
17041 49 15554157155663988273
17834072 32 8069733109564550062
193927 3 18059297539802839270
19422 9 18410578379177795309
19782 4 9727633908250726503
19784866 135 18131069286386707177
20231682 184 12179840593628325496
20388580 30 18335144189209850884
20645477 70 18334011722060447014
20671657 53 18338801100839061036
20871999 31 17822014176878682407
212916 134 13254797936718191151
21354914 76 18343300392260812047
21475661 188 9655278325024142102
21713013 43 17968090893893695823
22765269 38 10015586060990706195
231179 274 8142075494757716542
23503958 8 18342460314011696017
23557571 272 17822560685682185301
23590187 135 18333722524933121850
23590187 39 18335421318022574899
2838139 119 8069738564315583534
3060560 45 16153702158977265104
328317 168 10809344451479018723
33382 64 18341339945595534018
4990 188 17968090936796025421
5352402 22 18272939336222515303
548570 60 9295290543041341159
57096353 35 15719104752097102661
7062679 13 18408321055872903419

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
10.48
2.24
1.28
8.02
1.16
0.32
9.06
-1.08
-1.43
-0.26
0.01
-0.23
1.26

>  <PUBCHEM_SHAPE_SELFOVERLAP>
512.662

>  <PUBCHEM_SHAPE_VOLUME>
174.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
