12294
  -OEChem-10261505383D

 32 31  0     0  0  0  0  0  0999 V2000
    1.2092    0.2695   -0.0477 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0410   -1.7189   -0.0069 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556   -0.3460   -0.0041 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6685    0.5884   -0.0516 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1306    0.4114   -0.0891 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9758   -0.1949    0.0694 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5957    0.5417    0.0138 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4432   -0.4526    0.0171 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9482   -0.1632    0.0654 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0785   -0.4970   -0.0525 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1821    0.7304    0.0679 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.0970    0.8314    0.0184 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4787   -0.9314    0.9238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5176   -1.0675   -0.8285 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6611    1.1535   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5993    1.3171    0.7652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0941    0.9829   -1.0235 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0575    1.1076    0.7543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0630   -0.9039   -0.7621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9754   -0.7803    0.9963 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4899    1.2252    0.8655 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5285    1.1694   -0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5171   -1.1186   -0.8507 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4645   -1.0511    0.9353 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0401   -0.8560   -0.7792 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0230   -0.7584    0.9829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.1415    1.4297    0.9092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2303    1.3103   -0.8593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.1057    0.1494    0.1536 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0699    1.4190   -0.9049 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0529    1.5218    0.8669 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.0558    0.3052    0.0580 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  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 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 10  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 11  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  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
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  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
M  END
> <PUBCHEM_COMPOUND_CID>
12294

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
2 -0.57
5 0.06
8 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 12 hydrophobe
1 2 acceptor
4 3 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
12

> <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>
0000300600000001

> <PUBCHEM_MMFF94_ENERGY>
-0.1636

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
10354089 29 17675925400386955220
11287383 113 15554158259301784498
114248 4 15554728875755985384
12714333 28 17561363980468240505
13533116 47 17917148300314296090
14123238 8 18410855460128187797
1420 363 8286200565078709536
15048467 5 18341895173772757049
15242439 84 13326850037329481799
15501527 16 18410856581114652072
17834076 25 18411981360119530385
187816 3 16917351441451975834
20281389 69 18334292050349942120
20605781 2 18341894095435018956
20645477 70 17488752168741854526
20767249 13 8790886284915830728
20767249 213 18408041827063270592
21130983 4 18409733966873998416
23402539 116 18130782382286348325
23402655 69 18131065992494820589
366044 4 18411418423172655098
42788 4 18411418410113348545
59345606 91 18408603652146658553
68521 5 9871479715709388635
8209 1 18413107259947264773

> <PUBCHEM_SHAPE_MULTIPOLES>
235.22
15.07
1.02
0.6
0.01
0.23
0
-4.82
-0.51
0.08
0
-0.01
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
425.007

> <PUBCHEM_SHAPE_VOLUME>
151.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
