12391
  -OEChem-07021003043D

 47 46  0     0  0  0  0  0  0999 V2000
   -0.0045    0.4394   -0.0727 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2679   -0.4251   -0.0869 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2581   -0.4246   -0.0788 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5298    0.4392   -0.0476 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5549    0.3893   -0.0325 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8263   -0.3751   -0.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8528   -0.4253   -0.0125 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1241    0.4372   -0.0239 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.1132    0.4429   -0.0289 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4191   -0.3797    0.0108 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.4085   -0.3693    0.0699 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6758    0.4800    0.1502 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.6694    0.4947    0.0290 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9371   -0.3679    0.0885 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.9275   -0.3557    0.1179 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0006    1.1029   -0.9457 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0052    1.0776    0.8192 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2630   -1.1027    0.7755 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2775   -1.0486   -0.9889 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2639   -1.0538   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2369   -1.1038    0.7825 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5234    1.1318   -0.8984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5197    1.0541    0.8609 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5340    1.0347    0.8548 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5753    1.0599   -0.9011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8375   -0.9854   -0.9944 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8189   -1.0789    0.7595 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8684   -1.0985   -0.8783 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8593   -1.0597    0.8822 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1542    1.1141   -0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0910    1.0759    0.8680 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0734    1.1531    0.8063 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1281    1.0379   -0.9503 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3738   -1.0891    0.8463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.4831   -0.9768   -0.9072 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3970   -0.9503    1.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4395   -1.0928   -0.7544 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7059    1.2260   -0.6523 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6490    1.0256    1.1004 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6912    1.0759   -0.9001 H   0  0  0  0  0  0  0  0  0  0  0  0
    7.6561    1.2097    0.8596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -8.9512   -1.1088    0.8943 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.8241    0.2647    0.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0080   -0.8973   -0.8670 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9497   -0.9270    1.0514 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.9848   -1.0602   -0.7180 H   0  0  0  0  0  0  0  0  0  0  0  0
    9.8175    0.2805    0.0875 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1 16  1  0  0  0  0
  1 17  1  0  0  0  0
  2  4  1  0  0  0  0
  2 18  1  0  0  0  0
  2 19  1  0  0  0  0
  3  5  1  0  0  0  0
  3 20  1  0  0  0  0
  3 21  1  0  0  0  0
  4  6  1  0  0  0  0
  4 22  1  0  0  0  0
  4 23  1  0  0  0  0
  5  7  1  0  0  0  0
  5 24  1  0  0  0  0
  5 25  1  0  0  0  0
  6  8  1  0  0  0  0
  6 26  1  0  0  0  0
  6 27  1  0  0  0  0
  7  9  1  0  0  0  0
  7 28  1  0  0  0  0
  7 29  1  0  0  0  0
  8 10  1  0  0  0  0
  8 30  1  0  0  0  0
  8 31  1  0  0  0  0
  9 11  1  0  0  0  0
  9 32  1  0  0  0  0
  9 33  1  0  0  0  0
 10 12  1  0  0  0  0
 10 34  1  0  0  0  0
 10 35  1  0  0  0  0
 11 13  1  0  0  0  0
 11 36  1  0  0  0  0
 11 37  1  0  0  0  0
 12 14  1  0  0  0  0
 12 38  1  0  0  0  0
 12 39  1  0  0  0  0
 13 15  1  0  0  0  0
 13 40  1  0  0  0  0
 13 41  1  0  0  0  0
 14 42  1  0  0  0  0
 14 43  1  0  0  0  0
 14 44  1  0  0  0  0
 15 45  1  0  0  0  0
 15 46  1  0  0  0  0
 15 47  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12391

> <PUBCHEM_CONFORMER_RMSD>
1

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
0

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
12

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 14 hydrophobe
1 15 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
15

> <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>
0000306700000001

> <PUBCHEM_MMFF94_ENERGY>
-5.0176

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_MULTIPOLES>
308.69
31.12
0.79
0.62
0.27
-1.05
-1.79
2.68
-0.14
0.64
-3.46
-0.2
0.22
-2.52

> <PUBCHEM_SHAPE_SELFOVERLAP>
544.717

> <PUBCHEM_SHAPE_VOLUME>
202.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
255

$$$$