9017
  -OEChem-10261508223D

 36 35  0     1  0  0  0  0  0999 V2000
   -3.0016    0.2701   -0.5279 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4276    0.6027    1.2591 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.3483   -1.2731    0.3505 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.5847   -1.5823   -0.5257 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8032   -0.6800   -0.4830 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1812   -0.3853   -1.2804 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0828   -2.5576    1.0695 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0233   -0.2855    0.3424 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5842    0.7367   -0.3648 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7987    0.9960    0.1563 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1319    2.1414    1.0693 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9686    0.1038   -0.1661 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1642    0.6760    0.0664 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.0947    1.2369   -0.9657 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6345   -0.5469    1.1214 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3199   -2.3517   -1.2628 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3679   -2.0210    0.1069 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1087   -1.3888   -1.2637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4692    0.2165   -1.0172 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0268   -0.7292   -1.8853 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4651    0.0026   -2.0135 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4767   -3.2955    0.3626 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7645   -3.0118    1.5949 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8519   -2.3572    1.8212 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7409    0.4564    1.0984 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4556   -1.1609    0.8375 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7739    1.4137   -0.0961 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2566    2.7714    1.2587 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9078    2.7718    0.6234 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4920    1.7703    2.0341 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.5174   -0.1359    0.7518 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6966   -0.8547   -0.6132 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6550    0.6180   -0.8468 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3355    0.4682   -1.7043 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6347    2.1034   -1.4474 H   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0217    1.5582   -0.4822 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 13  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  7  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  0  0  0  0
  5 19  1  0  0  0  0
  6  9  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  8 25  1  0  0  0  0
  8 26  1  0  0  0  0
  9 10  2  0  0  0  0
  9 27  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 11 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 13 14  1  0  0  0  0
 14 34  1  0  0  0  0
 14 35  1  0  0  0  0
 14 36  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9017

> <PUBCHEM_CONFORMER_RMSD>
0.8

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.43
10 -0.28
11 0.14
12 0.14
13 0.66
14 0.06
2 -0.57
27 0.15
6 0.14
8 0.28
9 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 7 hydrophobe
3 10 11 12 hydrophobe
5 3 4 5 6 9 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
14

> <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>
0000233900000002

> <PUBCHEM_MMFF94_ENERGY>
14.8778

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

> <PUBCHEM_SHAPE_FINGERPRINT>
11543360 7 17060337427086381799
12006461 19 10737283545620450436
122479 349 18339360898133362990
12596602 18 15792021099034338420
12616999 72 15410896236451431884
13955234 65 18191308165809171403
14123255 352 18411135878748990324
14123255 52 18409444778404744231
14251732 14 16343122741467534765
14251764 30 13768473225375888336
14252887 29 9223223036065861622
14455015 7 9583514343793321261
15061688 2 18341326790506033330
15342816 4 11383843662227506076
15531645 54 18409731738656150062
17834072 32 18196657513137433708
18186145 218 18338813229415358519
193927 3 9511460056647940197
19782 4 18335698355881181533
20281475 54 8718564821446983206
20374829 77 11023830548016163357
20724930 31 9439403527867260204
20871998 22 9079119947018516110
20871999 31 15482667996584950173
212847 35 18408605868719172004
212916 134 18188198892600559762
21401589 2 18197496431454788616
21452121 103 18262511485997170714
21524375 3 18410857650788628502
231179 274 18409446968574347076
23402539 116 18411693314064318846
23402655 69 17632580469960380812
23500284 214 18337957895294512530
2916195 48 18341045310823269224
328317 168 18272930552660804621
351380 180 18201998837545506168
42 15 13479134592441442589
474 4 18341895220579501840
5352402 22 12901533625274231064
59682541 52 17489038041606600228
83771 10 10665220467310192694
94968 8 9583520915003483308

> <PUBCHEM_SHAPE_MULTIPOLES>
276.37
10.91
2.08
1.13
5.63
0.71
0.05
-8.05
0.17
-0.91
0.69
0.11
-0.01
1.11

> <PUBCHEM_SHAPE_SELFOVERLAP>
513.267

> <PUBCHEM_SHAPE_VOLUME>
174.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
