61304
 OpenBabel05082101303D

 35 34  0  0  0  0  0  0  0  0999 V2000
   -1.3526   -0.5459    0.8338 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6544   -0.6280    0.9559 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4993   -0.8071   -1.0277 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3511   -1.0634   -0.0492 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7862   -0.3341   -0.3457 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1017   -1.5548   -0.7789 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6377    1.0106    0.3671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0598   -1.7731    0.1802 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5479    1.3095   -0.0183 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.9590    1.4696    0.9654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6184   -0.0543    0.6460 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2975    1.3954   -0.8854 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8045    1.5755   -0.8432 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1901   -0.0615   -1.7706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7174   -1.7306   -1.5782 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1255   -0.1500    0.5065 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6626   -1.8140    0.6878 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1193   -1.0957    0.3701 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5707   -0.2535   -1.1083 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3293   -2.5140   -1.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1565   -0.8730   -1.5874 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2770    1.7687   -0.3375 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9040    0.9397    1.1763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7946   -2.5101    0.9455 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9276   -2.1569   -0.3697 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4800    2.0542    0.7834 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.3303    0.7459    1.6981 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8318    2.4313    1.4721 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7197    1.5935    0.1881 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2303    2.4022   -1.3170 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3585    0.7116   -1.7342 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3701    1.2555   -0.3290 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7539    2.5562   -1.3276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6983    1.5599   -0.2101 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9379    0.8150   -1.6206 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 11  1  0  0  0  0
  2 11  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 10  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  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 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 26  1  0  0  0  0
 10 27  1  0  0  0  0
 10 28  1  0  0  0  0
 10 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
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61304

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
11 0.66
2 -0.57
8 0.28
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 2 acceptor
3 9 12 13 hydrophobe
5 3 4 5 6 7 hydrophobe

>  <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>
0000EF78000000EF

>  <PUBCHEM_MMFF94_ENERGY>
19.5033

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
11127187 94 11239997832687878681
11132069 177 18114187401933502797
11715629 250 18411984667518862886
122479 349 18410291411011259486
13296909 8 18040437698181630423
14123255 352 18342169021098650584
14251764 30 12750658747069524493
17834072 32 18340484582001299800
17846911 113 18260547775483802157
18186145 218 17988655055736832342
193927 3 11675146035507930624
19782 4 18335976484935989420
20281475 54 10665240232433275110
20645477 56 18272097144765073854
20871999 31 12175905463161294954
21249577 43 18410857655125865188
22926399 37 17704070681374893929
23402539 116 18259986007179526719
23532345 42 18114190756192087085
23557571 272 18189075143412662047
23559900 14 17969512502399575374
27216 239 18337952393356958416
328317 168 18341600516939996036
351380 180 18339072688542411252
4921388 177 13182741497789309772
548570 60 18412822473946641648
633830 44 17274559615036974607
8050 44 18339361855510234404
90316 7 16877941607401725740

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
8.78
1.99
1.08
6.29
0.03
-0.04
4.98
1.49
-0.15
-0.16
-0.12
0.05
1.57

>  <PUBCHEM_SHAPE_SELFOVERLAP>
469.849

>  <PUBCHEM_SHAPE_VOLUME>
162.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
