221691
 OpenBabel05082101313D

 36 36  0  0  0  0  0  0  0  0999 V2000
    0.0332    2.3502   -0.6607 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0136    2.0573    1.3737 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.2672    0.6330    0.1814 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8656   -0.7416   -0.1303 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8727    0.8366   -0.4087 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2509   -0.9544    0.4812 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3335    2.2273   -0.1009 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.8311   -2.3033    0.0832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1401    1.4577   -0.6980 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0063    1.9790    0.1526 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5274    0.0418   -0.3577 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9056   -1.0115   -1.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4995   -0.1869    0.6053 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2640   -2.3222   -0.6976 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8577   -1.4978    0.9203 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2399   -2.5653    0.2688 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9400    1.4098   -0.2030 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2212    0.7646    1.2697 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9270   -0.8625   -1.2191 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1860   -1.5213    0.2361 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8936    0.6854   -1.4951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1879    0.0767   -0.0128 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9291   -0.1598    0.1491 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1878   -0.8928    1.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9651    2.9894   -0.5700 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346    2.4292    0.9764 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8201   -2.4373    0.5321 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1893   -3.1220    0.4239 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.9383   -2.3794   -1.0036 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9924    2.1370   -0.5742 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8733    1.5190   -1.7609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1422   -0.8322   -1.7644 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9852    0.6378    1.1193 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7823   -3.1534   -1.2040 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6172   -1.6873    1.6732 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5186   -3.5859    0.5143 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  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  5  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  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  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  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
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  8 29  1  0  0  0  0
  9 10  1  0  0  0  0
  9 11  1  0  0  0  0
  9 30  1  0  0  0  0
  9 31  1  0  0  0  0
 11 12  2  0  0  0  0
 11 13  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>
221691

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
16
1 -0.43
10 0.66
11 -0.14
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
7 0.28
9 0.2

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 8 hydrophobe
4 3 4 5 6 hydrophobe
6 11 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>
000361FB00000023

>  <PUBCHEM_MMFF94_ENERGY>
23.8397

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10968037 57 18410857676447630043
12174731 88 17176567682076117186
12555020 224 18336814317666302909
12633257 1 16343703278726398658
13257819 37 17243276246433358149
14123255 352 9799686005010096978
1420 369 18408323298304189834
14251710 61 18335701667438084304
14251731 5 18335983168026486058
14251764 30 17896052103429046115
15352361 1 18409447003308781150
15375462 189 17983866862807360469
17780758 139 18130506340860024664
20291156 8 18336826484886541736
20403669 9 18412829083700889414
20621476 30 18192715541035790906
20621476 51 18058999717843438454
21403212 168 18269846316083379713
235170 7 15502370153959623658
23559900 14 18339630197063068584
27216 239 11023822903016672109
5365585 94 18186811274730787170
56633871 153 18342463655365032847

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
10.43
3.26
0.96
16.46
0.01
-0.07
9.63
-1.71
-0.49
-0.02
-0.58
-0.04
-0.08

>  <PUBCHEM_SHAPE_SELFOVERLAP>
628.148

>  <PUBCHEM_SHAPE_VOLUME>
189.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
