88168807
 OpenBabel05082101323D

 38 37  0  0  0  0  0  0  0  0999 V2000
   -0.7982    1.3470   -0.8819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0700    2.3066    1.1984 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.1562   -0.0182    0.3746 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6164   -0.2375   -1.0508 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0961   -0.1076   -1.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8158   -1.3638    0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8299   -0.4438    0.7513 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8468    0.9814    0.1955 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6257    1.2841   -0.7509 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5849   -1.0228    1.3765 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6844   -0.1070    0.3702 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8240   -2.7454    0.7061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0965   -1.5038   -1.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4825    1.6306    0.2661 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9108    0.9919    0.7190 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9096   -1.2330   -1.4082 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0827    0.4857   -1.7321 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7875   -0.2978   -2.1889 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6861   -0.9241   -0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8496   -0.9470    0.2716 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8390   -0.8666    0.6709 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5907   -0.4018    1.8220 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5370    1.5989    0.7827 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2219    1.0186   -0.8330 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0510    2.0381   -1.4218 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9369    1.5296    0.2672 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5112   -0.8735    1.5253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0622   -0.9086    2.3559 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7457   -2.0532    1.0420 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1153    0.6325   -0.3133 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0898    0.0876    1.3689 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0240   -1.0994    0.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7964   -3.2361    0.5898 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0603   -3.3921    0.2610 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6112   -2.6690    1.7779 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0997   -1.9084   -1.6230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3770   -2.1889   -1.9110 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0247   -0.5549   -1.9845 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3  4  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  9  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  7  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 14  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 13 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
88168807

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
14 0.66
2 -0.57
8 0.06
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
3 3 10 11 hydrophobe
3 6 12 13 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
05415967000000F3

>  <PUBCHEM_MMFF94_ENERGY>
23.8974

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10366900 7 17703503333601743200
12382932 28 18272098218095135991
12500047 106 18189887639371442068
12633257 1 18059852844434684850
12670545 47 17489581281728258792
12824470 246 17604993804644868915
13032168 30 18114747148131387410
13764800 53 17917710167386968912
15375462 189 17968382341705495666
15775835 57 18187647938453970296
17834072 14 17773294920248088495
21650355 55 18411418427325100209
22959321 94 18335427888884545107
232386 152 18336273413426447420
23419403 2 17550900023128618037
23590187 214 18335418023798619508
257057 1 17909824667624547191
58245506 1 14418402248850218872
58999712 64 18259705601190314652
75552 356 18409729568922127518
81228 2 18270977768691838957

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
6.38
2.34
1.35
6.7
0.33
0.15
1.36
-1.23
-2.22
-0.53
0.09
0.16
-0.56

>  <PUBCHEM_SHAPE_SELFOVERLAP>
510.909

>  <PUBCHEM_SHAPE_VOLUME>
175

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
