1549108
 OpenBabel05082101313D

 42 41  0  0  0  0  0  0  0  0999 V2000
    3.3140    2.2411    0.1435 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8205   -0.4683   -0.7982 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8784   -1.1986    0.4629 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4333   -0.2985   -0.2146 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9213   -0.7650   -0.5734 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9069    0.3497   -0.0860 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5032   -1.2648   -0.1417 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2966   -0.6071    0.0373 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1438    1.0641    0.3647 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2896    0.0498   -0.5943 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4535    0.0890    0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8843   -1.8634    0.6255 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9769    0.5538    0.0967 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5536    1.8782   -0.4522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8057   -0.2245   -0.4920 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.4752    0.4645    1.5400 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7832   -0.1644   -1.8525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0943   -1.5313   -0.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8947   -0.5357    1.3354 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1139   -2.1979    0.8496 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9816   -1.5191   -1.3699 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957    0.1545   -1.0712 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415    0.1414    0.9871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7285    1.4206   -0.2378 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2501   -2.2330   -0.5728 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9075    1.2263    0.6071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7142    1.2277    1.2844 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4065    1.8436   -0.3590 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3447   -0.2023   -1.6530 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9327   -1.7309    0.9143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8509   -2.6781   -0.1054 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3354   -2.1705    1.5206 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9613    0.5512    0.5618 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4357    1.8382   -1.5390 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2913    2.6511   -0.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4618    0.6494   -0.4270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7380   -0.5141   -1.5458 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.2689   -1.0531    0.0533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6462   -0.4255    2.1543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2910    1.1710    1.7314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5643    0.9558    1.8895 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4539    2.3081    1.1037 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 14  1  0  0  0  0
  1 42  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  2 18  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3 19  1  0  0  0  0
  3 20  1  0  0  0  0
  4  7  2  0  0  0  0
  4  9  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
  8 12  1  0  0  0  0
  8 13  2  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  1  0  0  0  0
 10 11  2  0  0  0  0
 10 29  1  0  0  0  0
 11 15  1  0  0  0  0
 11 16  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 14  1  0  0  0  0
 13 33  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 15 36  1  0  0  0  0
 15 37  1  0  0  0  0
 15 38  1  0  0  0  0
 16 39  1  0  0  0  0
 16 40  1  0  0  0  0
 16 41  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
1549108

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
20
1 -0.68
10 -0.29
11 -0.28
12 0.14
13 -0.29
14 0.42
15 0.14
16 0.14
2 0.14
25 0.15
29 0.15
3 0.14
33 0.15
4 -0.28
42 0.4
5 0.14
6 0.14
7 -0.29
8 -0.28
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 1 donor
1 12 hydrophobe
1 9 hydrophobe
3 11 15 16 hydrophobe
4 2 4 6 10 hydrophobe
4 3 5 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0017A334000000F9

>  <PUBCHEM_MMFF94_ENERGY>
21.0832

>  <PUBCHEM_FEATURE_SELFOVERLAP>
35.54

>  <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 18409446990792819582
10688039 33 18040433265707374676
10912923 1 18201998820318216155
11045977 3 17967820465388468459
11287383 113 18260268564049671947
11858739 19 9367353629988772377
12236239 1 18060701676270170123
12616971 3 18343574136053784062
13167372 99 18270684168885477209
13533116 47 17895471423929572442
13955234 65 18262232227714800002
1420 363 17458069235732319003
14251732 16 18335985380488641915
14251764 75 17391652342583317964
14464042 87 17917717893912218432
16079462 125 17458332032217753429
17834072 33 18201434809491795343
17834076 25 17203607077761904695
17844677 252 18336549309282987821
18222031 100 14418138387582290758
18785283 64 17242468336851076109
19433438 28 17676202442313754084
19489759 90 15430035435999602621
200 152 10737286848956794303
21267235 1 18339644435079848398
22079108 93 17967812773112707427
23402539 116 12901549048834203883
23557571 272 16515963649575891719
23559900 14 15575010463152910566
34797466 226 15123509258711731385
4047638 21 18410575094002307734
42630746 31 18410575097795991876
42788 4 18411135814566983111
4340502 62 17385442115713633779
4463277 17 18413106139694062557
5104073 3 18338232768706387042
5374978 207 18408880724961174066
537710 114 18201719565807903696
542803 24 17775004579188101199
54446538 1 18341894065111973505
7062679 6 17131562639657152441

>  <PUBCHEM_SHAPE_MULTIPOLES>
323.4
16.16
1.67
0.93
15.1
0.51
-0.18
1.15
-1.2
-3.29
-0.1
0.85
-0.01
-0.82

>  <PUBCHEM_SHAPE_SELFOVERLAP>
606.666

>  <PUBCHEM_SHAPE_VOLUME>
201.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
