8180
 OpenBabel05082101303D

 35 34  0  0  0  0  0  0  0  0999 V2000
    3.0483   -2.5672    0.3717 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3339   -0.6412    1.3442 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7263    2.0249   -0.3190 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0186    1.3218    1.0106 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6886    2.6046   -0.3986 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4241    0.7187    1.0826 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7851    1.5464   -0.2350 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6093   -0.3750    0.0272 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6868    0.4102   -1.2583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9874   -1.0386    0.0769 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7464   -0.6656   -1.0360 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2019   -2.0764   -1.0139 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6785   -1.2625    0.3475 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4394    2.8503   -0.4407 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8892    1.3655   -1.1744 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9016    2.0408    1.8304 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2978    0.5175    1.1897 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8149    3.3756    0.3713 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8111    3.1056   -1.3666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1745    1.5055    0.9424 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5811    0.2951    2.0816 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7568    2.0416   -0.3608 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7438    1.2499    0.8070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8356   -1.1425    0.1529 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4866    0.0416   -0.9774 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7081   -0.0763   -1.1928 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7827    0.8136   -2.2729 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1245   -1.5161    1.0545 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7642   -0.2697   -0.0125 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7519   -0.2554   -1.1781 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5957   -1.4618   -1.7739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4634   -2.8807   -0.9372 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1148   -1.6236   -2.0066 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1991   -2.5190   -0.9273 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0027   -2.9438    1.2764 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 13  1  0  0  0  0
  1 35  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 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  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7  9  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  8 10  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 11  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 12  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 13  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 12 32  1  0  0  0  0
 12 33  1  0  0  0  0
 12 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8180

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
11 0.06
13 0.66
2 -0.57
35 0.5

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 12 hydrophobe
1 2 acceptor
3 1 2 13 anion

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
00001FF40000012F

>  <PUBCHEM_MMFF94_ENERGY>
8.2787

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.355

>  <PUBCHEM_SHAPE_FINGERPRINT>
11321824 6 17829886529836239337
12841375 7 18337398127869555918
13083527 12 18263906878244202456
14251764 38 9869545654046614243
15757776 16 18337960115666283428
17834072 14 18263905709659403541
20291156 8 18411986849230250479
20621476 51 17904184945794467234
20621476 91 18192689208464322690
20645477 70 18193277610171841023
20671657 53 18408038524676356365
21354914 74 18340203111076209799
23598291 2 18269297766580548173
251288 83 17774995847150226106
257057 1 18337106774347147460
49207404 50 10951771940867120317
556388 4 18196931304480910095
58143232 49 18336826394903348526
59391676 29 18341608278351886565
6338986 31 18409165485129150961
85463 6 18201424840503702655

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7
2.86
1.22
6.04
0.07
-0.04
-6.07
0.76
-0.89
0.15
-0.17
-0.1
-1.39

>  <PUBCHEM_SHAPE_SELFOVERLAP>
466.363

>  <PUBCHEM_SHAPE_VOLUME>
162.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
