529496
 OpenBabel05082101313D

 35 34  0  0  1  0  0  0  0  0999 V2000
   -0.2191   -0.3249    0.1076 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9039   -1.5978    1.0372 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6461   -1.0268   -1.2473 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6729   -0.7268   -0.1496 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2800   -1.4094   -0.6700 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.2291    0.4528    0.7179 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0203    1.7129   -0.1216 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3822   -2.6434    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5468    2.8787    0.7317 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1520    0.8107    0.8070 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4464   -0.5204    0.6817 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9691    1.1441   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0870    1.2503   -1.6721 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0243   -1.8594   -1.8541 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5447   -0.1834   -1.9367 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6328   -0.4890   -0.6248 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8520   -1.6040    0.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4032   -1.6069   -1.5046 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0624    0.6600    1.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4052    0.2282    1.3968 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9546    1.9878   -0.6249 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2649    1.5707   -0.8978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1344   -3.3414   -0.1699 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6398   -2.4018    1.2531 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5493   -3.2182    0.2196 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6116    2.6429    1.2458 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3796    3.7627    0.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2952    3.1355    1.4884 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4210    1.5951    1.0252 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8088    0.7564    1.6829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4867    2.0967   -0.2795 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7355    0.3788   -0.6070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6663    1.6654   -2.5038 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2324    1.9116   -1.4993 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7226    0.2734   -1.9978 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  8  1  0  0  0  0
  5 18  1  6  0  0  0
  6  7  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  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  1  0  0  0  0
 10 12  1  0  0  0  0
 10 29  1  0  0  0  0
 10 30  1  0  0  0  0
 12 13  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
529496

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.06
11 0.66
2 -0.57
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 13 hydrophobe
1 2 acceptor
1 9 hydrophobe
4 3 4 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0008145800000197

>  <PUBCHEM_MMFF94_ENERGY>
21.7481

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10149128 76 18341887554078871648
124424 183 18261670355676343394
13618510 140 18341895233533287416
14251711 518 17478330829623905913
14614273 12 17693646426433074704
14817 1 16009849668070411101
15775835 57 18041001725976475624
16945 1 18266186032303194963
17834069 17 18200318843359141677
18219364 16 18336276660395667737
19973954 147 18341343265605033096
20201158 50 18338234834590599205
20606313 2 18270113505065199581
21130352 189 18341049601954189324
21524375 3 17983016944898412840
21639500 275 18341317925472254869
21947302 44 18338792299934125989
220403 375 18125704923699763888
22959321 8 18190172404234858725
23598291 2 17270880533672448621
25 1 18192712237503644773
2748010 2 18338805614311599080
2803657 2 16101616806889695037
2897 32 14880876012021377561
5084963 1 18130511928317408594
81228 2 17896619447318302355

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
4.15
2.82
1.24
1.26
0.53
0.33
1.46
0.31
-1.18
-0.46
0.49
0.08
0.96

>  <PUBCHEM_SHAPE_SELFOVERLAP>
475.595

>  <PUBCHEM_SHAPE_VOLUME>
160.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
