7781
 OpenBabel05082101303D

 39 38  0  0  1  0  0  0  0  0999 V2000
   -1.6852   -0.2333   -0.4917 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5260    0.7425    0.4998 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2423   -2.4669   -0.0509 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.0329   -1.2227   -0.5014 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1782   -2.5678   -0.6375 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4924   -1.2223   -0.0349 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2151   -2.5345    1.4798 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.2286    0.0284   -0.5273 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1689   -1.5234   -0.1359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5814    1.3077   -0.0520 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4892    1.5174    1.4321 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0809    2.2032   -0.9173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4683    0.8235   -0.1095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8185    2.1111   -0.5593 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5177    3.0372    0.6062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7870   -3.3509   -0.4099 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0012   -1.1528   -1.5957 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5520   -0.3279   -0.1029 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1026   -2.4912   -1.7297 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5838   -3.5632   -0.4177 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0021   -2.1104   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5629   -1.2768    1.0559 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2017   -2.7776    1.8863 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4643   -3.3236    1.8209 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1114   -1.5891    1.9255 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2650    0.0007   -0.1689 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2831    0.0039   -1.6232 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3012   -1.5913    0.9491 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1398   -1.6896   -0.6175 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8103    0.7925    1.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1167    2.5173    1.6802 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4772    1.4131    1.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6048    3.1155   -0.5737 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1338    2.0442   -1.9891 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4943    2.5941   -1.2733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8923    1.8907   -1.1001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4349    3.3065    1.1401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0430    3.9570    0.2521 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8451    2.5540    1.3226 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 16  1  6  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  9  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
  7 25  1  0  0  0  0
  8 10  1  0  0  0  0
  8 26  1  0  0  0  0
  8 27  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  2  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
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7781

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.28
11 0.14
12 -0.3
13 0.66
14 0.06
2 -0.57
33 0.15
34 0.15
8 0.14
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 15 hydrophobe
1 2 acceptor
1 7 hydrophobe
3 3 4 5 hydrophobe
3 6 8 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
15

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
00001E650000002F

>  <PUBCHEM_MMFF94_ENERGY>
15.1741

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.611

>  <PUBCHEM_SHAPE_FINGERPRINT>
13618510 140 18337391539310875204
13764800 53 17681558357058982162
1420 336 18193556907041177684
14251711 518 18337943481204970983
15775835 57 18411144623222978398
18219364 16 18119815698850661509
21524375 3 18410576145626093815
2334 1 18266739271493848127
25610 171 17758394463027808402
2897 32 18195529190430828964
44154327 71 18336839683416254421
5939293 188 17618780258632639428
81228 2 18050000300942167635

>  <PUBCHEM_SHAPE_MULTIPOLES>
296.95
5.01
3.93
1.1
0.46
0.17
0.34
2.23
-0.07
-1.16
0.43
0.39
-0.02
-0.2

>  <PUBCHEM_SHAPE_SELFOVERLAP>
553.737

>  <PUBCHEM_SHAPE_VOLUME>
185.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
