21503
 OpenBabel05082101303D

 46 45  0  0  0  0  0  0  0  0999 V2000
    0.0521    0.7919    1.3866 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2050    2.4667    0.1835 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5836   -1.6799    0.3570 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5010   -0.0289   -1.4354 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3147   -0.8327    0.2772 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2729    0.8574   -1.2343 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8647   -0.8487    0.4695 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7026   -1.0535   -0.3154 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1320    0.0189    1.5266 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3789    1.6770    0.0449 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0969    0.0753   -0.7267 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5404   -2.0373   -0.1749 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0176    1.6667    0.2563 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2812   -0.7176   -2.0118 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7555   -2.9858    0.9949 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1530    2.6307    0.4019 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5199   -2.3361    1.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6321   -2.3474   -0.5103 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3972    0.5992   -1.5085 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4082   -0.5537   -2.3941 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3580   -0.2692   -0.6538 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4619   -1.5082    0.1743 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3991    0.2078   -1.2811 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1744    1.5399   -2.0881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7143   -1.5381    0.5577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8700   -0.2595    1.3918 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6147   -1.6220   -0.5389 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8951   -0.5516    0.6387 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9835   -0.6352    2.3932 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9812    0.6583    1.7726 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2337    2.3592   -0.0091 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5030    1.0643    0.9418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0080    0.6567   -0.5418 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2889    0.7960   -0.8568 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6155   -1.4937    0.0102 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4142   -2.6099   -1.1003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1210    1.1656   -0.6969 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5878   -0.0465   -2.8211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3524   -1.2019   -2.3268 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0553   -1.4835   -1.9008 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9113   -3.6768    1.0821 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6665   -3.5769    0.8574 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8415   -2.4348    1.9369 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1231    3.1237    1.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1286    2.1564    0.3054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0929    3.4213   -0.3546 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 13  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  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  8  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  9  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 11  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 12  1  0  0  0  0
  8 27  1  0  0  0  0
  8 28  1  0  0  0  0
  9 29  1  0  0  0  0
  9 30  1  0  0  0  0
 10 31  1  0  0  0  0
 10 32  1  0  0  0  0
 11 14  1  0  0  0  0
 11 33  1  0  0  0  0
 11 34  1  0  0  0  0
 12 15  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 16  1  0  0  0  0
 13 37  1  0  0  0  0
 14 38  1  0  0  0  0
 14 39  1  0  0  0  0
 14 40  1  0  0  0  0
 15 41  1  0  0  0  0
 15 42  1  0  0  0  0
 15 43  1  0  0  0  0
 16 44  1  0  0  0  0
 16 45  1  0  0  0  0
 16 46  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
21503

>  <PUBCHEM_CONFORMER_RMSD>
1

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
10 0.28
13 0.56
2 -0.56
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 14 hydrophobe
1 15 hydrophobe
1 2 acceptor
4 3 5 7 11 hydrophobe
4 4 6 8 12 hydrophobe

>  <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>
000053FF0000011A

>  <PUBCHEM_MMFF94_ENERGY>
24.2769

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.508

>  <PUBCHEM_SHAPE_FINGERPRINT>
10062212 137 17775293768126613483
11321824 6 18125447414788277430
12553582 1 18339662073956437482
12670545 2 18343869913377163359
12715332 25 17906459818114132425
14251757 17 17169254967081944695
17834072 14 18412538812741711672
18186145 218 17603302661435092299
20626108 58 17489011769291552463
20645477 70 18200324345228007127
23419403 2 17485890152242431353
23526113 38 17749117720062232187
23557571 272 18128248983533186482
23596394 208 18263070184482121623
251288 83 15123504835127453334
2637199 183 8790597169725369034
2871803 45 18339655502988732028
3323516 105 18189059844623213211
59682541 52 18266152025728391111
6338986 31 18411702054328066738
7471813 234 18265600010192226030
9882013 296 10375869675856199749

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
7.92
3
1.49
3.9
0.18
0.4
-4
3.63
-2.03
-0.86
0.65
-0.16
-0.75

>  <PUBCHEM_SHAPE_SELFOVERLAP>
577.805

>  <PUBCHEM_SHAPE_VOLUME>
202.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
