61401
  -OEChem-10261508213D

 36 35  0     1  0  0  0  0  0999 V2000
    1.9536   -0.1362   -0.3707 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8864    2.0488    0.9547 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3897   -1.7403    0.4562 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.9225   -1.9376    0.5131 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1026   -1.5258   -0.9874 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7605   -0.8320   -0.1453 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2899   -2.9520    1.1061 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6076   -1.3072   -1.1004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5811    0.5055    0.5171 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2245    1.6761   -0.0450 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3520    0.1109   -0.4155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9533    1.7557   -1.5244 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0632    2.9814    0.6808 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7028    1.3527    0.3607 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1369   -0.8562    1.0549 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2296   -2.0397    1.5627 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1797   -2.8886    0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3842   -0.6445   -1.4131 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1810   -2.3845   -1.6078 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8182   -1.1055   -0.0368 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5750   -0.8284   -1.2198 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1660   -3.8529    0.4959 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3603   -2.7799    1.2534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1377   -3.1527    2.0947 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1692   -2.1714   -0.7311 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8683   -1.1610   -2.1554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7789    0.5097    1.5885 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8978   -0.7278    0.0290 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6757    0.2589   -1.4510 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8743    1.8005   -1.7049 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3719    0.9408   -2.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3975    2.6713   -1.9326 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2499    2.8695    1.7539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7673    3.7252    0.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0447    3.3630    0.5568 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7751    1.6131    0.3691 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 14  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 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  8  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 11 14  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
61401

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.56
10 -0.28
11 0.34
12 0.14
13 0.14
14 0.45
2 -0.57
27 0.15
36 0.06
6 0.14
8 0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 acceptor
1 7 hydrophobe
3 10 12 13 hydrophobe
5 3 4 5 6 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0000EFD900000003

> <PUBCHEM_MMFF94_ENERGY>
15.7981

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.383

> <PUBCHEM_SHAPE_FINGERPRINT>
11615756 56 18343018925921541028
13294875 104 18047467825348303322
14123250 116 18129946650676517665
15775835 57 17684391463621423679
20304884 271 18198348351213556117
20510252 161 18263084468931132467
20671657 1 17976823077792262219
21041028 32 15743328823076775195
21524375 3 18409731716400832270
22182937 141 18200326424245633105
23402539 116 18195241350476622839
23557571 272 18265633141353643847
23590187 86 18200876283143965256
2803657 2 17045999516134548584
305870 269 18114744811268679986
3524813 1 18058448888392772984
526903 126 18413105035576458457
539174 4 17315041486136484634
5939293 188 17331964915365276069
8050 44 18337950082648826365
81228 2 18117578403036163091

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.62
3.58
1.2
3.92
0.12
-0.23
3.91
0.33
-0.87
1.12
-0.04
0.03
0.69

> <PUBCHEM_SHAPE_SELFOVERLAP>
510.129

> <PUBCHEM_SHAPE_VOLUME>
174.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
