5352371
 OpenBabel05082101313D

 33 32  0  0  0  0  0  0  0  0999 V2000
   -4.0627   -0.7394   -0.5094 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4414    0.6548    1.2901 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9190   -0.9994    0.0330 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0632   -0.0001    0.2423 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5149   -0.4701    0.3442 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4477   -0.6015   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1110    0.6730   -0.5402 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.5498    0.4011    0.3063 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3424    0.2184   -0.2931 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1628    0.9810   -0.8252 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5971    1.0847   -0.2068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8012    0.3262    0.2994 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1979   -1.5286   -0.1400 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9476   -1.3616   -1.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0990   -1.8742    0.6708 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0116    0.3827    1.2693 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9428    0.8619   -0.4224 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8157   -1.3083    0.2457 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4894   -0.1348    1.3879 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5840   -1.4871    0.6308 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5320   -0.9292   -1.0430 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8807    1.3057   -0.9710 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4598    1.2891   -0.3274 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.5313   -0.0478    0.1245 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.5108    0.7197    1.3528 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5305   -0.6283   -0.9644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1395   -0.1956    0.7014 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3543    1.8157   -1.4949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8566    1.5119   -1.1830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4214    1.9275    0.4733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0522   -1.9588    0.8554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1075   -0.9212   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2957   -2.3427   -0.8631 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  1  0  0  0  0
  1 13  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 10  2  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 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 28  1  0  0  0  0
 11 12  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5352371

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.29
11 0.06
12 0.66
13 0.28
2 -0.57
22 0.15
28 0.15
5 0.14
7 -0.29
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 8 hydrophobe
5 3 4 5 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0051ABB300000030

>  <PUBCHEM_MMFF94_ENERGY>
8.9275

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
100836 57 12031790287754134395
10803635 8 14129059231371518825
11287383 113 18272932730868359778
11401426 45 10737289039189427756
12091667 2 17821446841937855052
12815109 37 17603585214058210524
13288520 33 18410291428539327295
13862211 1 17894625951132518594
13911882 115 18201449072889028606
14123238 8 18113900451131776846
1420 363 17748832895385440242
14251718 22 18412261748849258378
14251732 16 18341610473270040032
14252887 29 18338242561679902382
15531645 54 10375872987571305884
15716309 27 18341892995802260318
17834072 33 18412544348996721892
17834072 8 10879990259760041728
17834076 25 15769773555166904252
19489759 90 13551469254729912836
20281389 69 12751238095017923602
20621476 8 10591775281129233834
20645477 56 14764344925049877192
20724930 69 10231757798999629975
20767249 13 17458344143503346526
20828058 44 18272369763044148287
22485316 2 18114740434696485687
22896161 15 18337389443783345062
23218964 4 10519989266495034412
23402539 116 11314309455569697650
351380 180 10881405335499085142
42788 4 18131349705101967592
474229 33 17821728334458652890
49783359 22 18408882919257140370
59345605 10 18408040736289341943
7062679 117 18335140916270846970

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
14.81
1.21
0.83
9.1
0.17
-0.09
3.24
-2.2
-0.97
0.12
-0.5
-0.11
-0.37

>  <PUBCHEM_SHAPE_SELFOVERLAP>
469.259

>  <PUBCHEM_SHAPE_VOLUME>
162.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
