111440
 OpenBabel05082101313D

 45 44  0  0  1  0  0  0  0  0999 V2000
    3.1017    0.6726   -0.4620 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.1918   -0.5554   -2.1894 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3833    2.0813    0.0328 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.6742    1.4335    0.5858 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931    1.0873    0.0242 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1166    0.1363   -0.1068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0584    3.3273    0.8663 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0892    1.6694   -0.5298 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0422   -1.7964    1.0048 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3410   -0.4693    0.5208 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5021   -1.6470   -0.4538 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8555   -0.4772   -1.1647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5019   -0.8108   -0.0701 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3371   -0.5327    1.8168 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5443   -2.1041    1.0530 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6907   -1.4148    0.6218 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6909   -0.6000   -1.5495 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5789    2.4006   -0.9992 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4918    2.1638    0.5170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5357    1.2307    1.6569 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9061    0.7035    1.0365 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4962    0.2535   -0.6130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3321   -0.6221   -0.0243 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2434    0.3468   -1.1713 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9342    3.9808    0.9450 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7386    3.9193    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2537    3.0574    1.8808 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9753    2.0220   -1.5611 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4378    2.5099    0.0760 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5912   -2.6335    1.4534 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2544   -0.6593    1.5902 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5891   -1.5151   -0.5081 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2637   -2.5583   -1.0150 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5962    0.2545    1.7904 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3828   -0.8196    2.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3258   -0.1226    1.5827 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9340   -1.4706    0.4197 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3738   -3.1319    0.7112 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1636   -2.0389    2.0778 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5165   -1.5235    1.6974 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9073   -2.4082    0.2162 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.5726   -0.7801    0.4885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1655    0.3687   -1.7355 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7640   -0.6613   -2.1244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3436   -1.3780   -1.9626 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 12  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  7  1  0  0  0  0
  3 18  1  6  0  0  0
  4  6  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 10  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  7 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 11  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 30  1  0  0  0  0
 10 13  2  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 13 16  1  0  0  0  0
 13 17  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
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 15 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
 16 42  1  0  0  0  0
 17 43  1  0  0  0  0
 17 44  1  0  0  0  0
 17 45  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
111440

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.29
11 0.06
12 0.66
13 -0.28
16 0.14
17 0.14
2 -0.57
31 0.15
6 0.14
8 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 7 hydrophobe
3 13 16 17 hydrophobe
3 9 14 15 hydrophobe
5 3 4 5 6 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
17

>  <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>
0001B35000000162

>  <PUBCHEM_MMFF94_ENERGY>
35.7401

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.376

>  <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 18261663827146672894
10730089 43 13254802343391722731
12363563 72 18412545392594516937
12553582 1 18343021103559611639
12616999 72 17531250598982803575
12670545 2 18410005525219459975
12824470 246 18188490168444999005
13083527 12 18337376202426117144
13464513 79 18273498987646094030
13583140 156 14692013484287280225
13828863 39 14978237431806332210
14026960 21 10735881690249758067
14178342 30 18049432648395209376
14251751 18 17676472943939362139
14251757 17 16950287312689203075
14252887 29 18060143153942766776
14848160 33 18410852183426856847
15183329 4 18412257304281014837
15342816 4 18410582781360693525
1798214 20 18333447634252084499
18186145 218 11818992972267905085
20291156 8 18411703153728944097
20369508 70 18337386145106088929
20626108 58 17459172028567325504
20645477 70 18268153226594411397
20671657 53 18409729582319005257
21250096 35 18411413999624910851
21354914 74 18334574641980836737
21452121 199 18411976949399692296
235170 7 16877940568552357279
23557571 272 18129936776340501882
23596394 208 17676479571390339179
238 59 16443645535669409138
251288 83 17917980694507671626
2871803 45 18334864921793478700
314173 41 18338805627507620393
33824 294 18337110197536270264
351380 3 18272660064621920015
49207404 50 11383832718645593781
5281201 14 16587739846099208471
7064713 232 16487262071333028159
7808743 9 9294414232258354730
8988823 20 16916488333852014689
94968 8 18410580603769913820
9841814 1 18340768229772175849

>  <PUBCHEM_SHAPE_MULTIPOLES>
338.11
9.84
2.8
1.52
13.14
1.89
0.36
-7.13
0.54
-0.98
-0.94
-0.89
-0.4
-0.46

>  <PUBCHEM_SHAPE_SELFOVERLAP>
635.473

>  <PUBCHEM_SHAPE_VOLUME>
210.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
