8186
  -OEChem-10241503183D

 34 33  0     0  0  0  0  0  0999 V2000
    5.7850   -1.2492   -0.0287 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5429    0.5819   -0.0029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7722   -0.3304   -0.0196 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7818   -0.1877    0.0143 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0968    0.4392   -0.0494 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0125    0.7218    0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3277   -0.4681    0.0094 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3053   -0.0958    0.0095 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6201    0.3484   -0.0361 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5332    0.8073    0.0382 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8466   -0.5449    0.0601 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.7886   -0.0225    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5900    1.2361    0.8764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5680    1.2338   -0.8848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7218   -0.9918   -0.8931 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7505   -0.9750    0.8678 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111   -0.8289    0.9041 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8189   -0.8535   -0.8570 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1242    1.1363    0.7975 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1357    1.0475   -0.9615 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9865    1.3658   -0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9870    1.3784    0.8829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3058   -1.1716   -0.8317 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2984   -1.0634    0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3147   -0.7624    0.8813 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3322   -0.7377   -0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6645    0.9236   -0.9682 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6357    1.0681    0.7907 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5528    1.4132    0.9496 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5455    1.4767   -0.8281 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8489   -1.1087    0.9984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -7.7589    0.0588    0.0244 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8783   -1.2581   -0.7697 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.7349    0.5444    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 12  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  2 14  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7  9  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 10  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 11  1  0  0  0  0
  9 27  1  0  0  0  0
  9 28  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
 11 31  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
8186

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
10 0.06
12 0.45
34 0.06

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 11 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>
2

> <PUBCHEM_CONFORMER_ID>
00001FFA00000001

> <PUBCHEM_MMFF94_ENERGY>
-2.3361

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
10968037 39 8286199449109639313
12091667 2 17676205776242265773
12714333 28 9871750191390184125
12815109 37 10952052255838637665
13533116 47 13542195948424385220
14123238 8 13262395561649482348
1420 363 18186242831276134875
14251764 46 18040151825084250041
14729087 3 13182748014014418219
17834072 33 18272087222984119948
17834076 25 18410855469124265289
187816 3 15719392832575538269
20621476 38 18342177713965005070
20621476 8 18041277673989743837
20645477 70 18340488859857129654
20767249 213 8934999274221573689
21130983 4 9511460039204430599
23035841 295 18259984877328379787
23218964 4 18411980256460589421
23402539 116 17917988391263340805
23521765 1 18341895199136099489
42630746 31 17560806502889009718
42788 4 18410292519070786085
57483677 66 18410008844997174746
8209 1 18335421274914438532

> <PUBCHEM_SHAPE_MULTIPOLES>
241.09
17.99
0.91
0.61
5.24
0.06
0
3.16
0.11
-0.56
0
0.05
-0.01
0.06

> <PUBCHEM_SHAPE_SELFOVERLAP>
429.916

> <PUBCHEM_SHAPE_VOLUME>
156.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
