79546
 OpenBabel05082101303D

 36 36  0  0  0  0  0  0  0  0999 V2000
   -1.4429    1.7563   -0.5133 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6308    0.7692    1.2006 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5978    1.4410    0.7160 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4028    1.1623   -0.5522 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3769   -0.5022   -0.6141 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5737    2.3734    0.4419 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2570    0.4048   -1.1212 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8181   -1.7044    0.1455 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5369    0.2040   -0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4340    0.9758    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9279   -2.6294    0.6185 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7768    0.7004    0.0815 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3232   -1.1594   -0.4332 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8265   -0.1862    0.3214 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3728   -2.0461   -0.1932 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6245   -1.5594    0.1841 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2438    1.8903    1.4799 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2261    0.4938    1.1265 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7600    0.7474   -1.3389 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8002    2.1009   -0.9598 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9711   -0.8462   -1.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0493    0.0663    0.0401 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1039    2.6293    1.3665 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2213    3.3141    0.0051 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6961    1.2386   -1.6797 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5929   -0.1584   -1.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1450   -2.2697   -0.5106 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2353   -1.4211    1.0238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6035   -2.1109    1.3062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5160   -3.0016   -0.2265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5056   -3.4925    1.1429 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9436    1.7681    0.1931 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3515   -1.5482   -0.7244 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.8009    0.1925    0.6158 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2155   -3.1155   -0.2994 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4416   -2.2499    0.3712 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4  9  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  7  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 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7 10  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 11  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 12  2  0  0  0  0
  9 13  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 14  1  0  0  0  0
 12 32  1  0  0  0  0
 13 15  2  0  0  0  0
 13 33  1  0  0  0  0
 14 16  2  0  0  0  0
 14 34  1  0  0  0  0
 15 16  1  0  0  0  0
 15 35  1  0  0  0  0
 16 36  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
79546

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.43
10 0.66
12 -0.15
13 -0.15
14 -0.15
15 -0.15
16 -0.15
2 -0.57
32 0.15
33 0.15
34 0.15
35 0.15
36 0.15
4 0.14
6 0.28
7 0.06
9 -0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 2 acceptor
6 9 12 13 14 15 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
000136BA00000010

>  <PUBCHEM_MMFF94_ENERGY>
22.7518

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10447042 23 18341036467722626630
108634 29 18187374267581315770
11806522 49 18409446964854477132
12596602 18 15984818302606768395
13103583 49 17773895223706448707
13255334 9 18268997488310914318
13402501 40 18336548308777764435
13911882 115 17988929929686659878
1420 369 18411986874920971879
14251731 5 18409733988686334555
14251751 18 18187365471630165831
14252887 29 17203614783028212044
146900 427 17559956696233058544
15196674 1 18411136930841716166
15352361 1 18410292540582721255
15375462 189 17917986196266182868
15537594 2 18129104583429964111
19141452 34 18265339417388687025
193927 3 18272377451204471958
200 152 18341043034517008556
20261772 1 17846774130996657054
20281475 54 18410581694839819745
20374829 77 18261105292688442833
20403669 9 18412548725726989967
20621476 91 18265594607233599058
21503847 285 11312051067692911666
21673915 165 18412543193735142478
21713013 43 17894621578766036847
221490 88 18410572903120678268
22485316 2 18341610373900749356
22646028 28 18341891870362397925
231179 274 8935006987840678924
23402539 116 18261107431466410508
23403322 49 18408039619877218447
23559900 14 18410562981757163824
270888 7 9439414518620589867
27216 239 10663813096853495149
2838139 119 9655034216621356075
2871803 45 18335413539298575838
3421961 26 18268992175462528505
474229 33 18341608231502852806
4921388 177 16877950455677608563
5104073 3 18200870682754226352
5365585 94 18261403242907253803
7062679 13 18263080062790766819
9709674 26 18198063582107809934

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
11.35
2.64
0.91
1.83
0.6
0
8.23
0.4
1.44
0.41
0.56
-0.11
0.58

>  <PUBCHEM_SHAPE_SELFOVERLAP>
631.3

>  <PUBCHEM_SHAPE_VOLUME>
187.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
