53471638
 OpenBabel05082101323D

 30 29  0  0  0  0  0  0  0  0999 V2000
   -0.0763    1.0015   -0.8781 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0875    1.9933    0.2562 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.5373   -1.2542   -0.1207 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4676   -0.0240   -1.0405 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1494   -1.8568    0.1116 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1653   -0.8709    1.2208 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6385    1.1082   -0.4611 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8093    0.8903    0.7685 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2988    0.7885    0.6583 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0170   -0.1863    0.0681 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5170   -0.2297   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3271   -1.3601   -0.5745 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.1715   -2.0038   -0.6095 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0832   -0.3038   -2.0289 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4770    0.3695   -1.2154 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2755   -2.9106    0.3928 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5533   -1.8615   -0.8031 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6270   -1.4127    0.9497 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3164   -1.7653    1.8354 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1440   -0.4017    1.0746 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5376   -0.1828    1.7961 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5741    1.8267    1.2882 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4225    0.0988    1.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8496    1.6054    1.1229 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8440   -0.2674   -1.0527 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9690    0.6553    0.4513 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9025   -1.1113    0.5133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4855   -1.7059    0.0230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0199   -1.1345   -1.5991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0097   -2.2170   -0.6272 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  8  1  0  0  0  0
  2  7  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 13  1  0  0  0  0
  4  7  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  8  9  1  0  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 10  2  0  0  0  0
  9 24  1  0  0  0  0
 10 11  1  0  0  0  0
 10 12  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
 11 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 12 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
53471638

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.37
10 -0.28
11 0.14
12 0.14
2 -0.57
24 0.15
4 0.06
7 0.65
8 0.37
9 -0.29

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
3 10 11 12 hydrophobe
3 3 5 6 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>
1

>  <PUBCHEM_CONFORMER_ID>
032FE9960000015A

>  <PUBCHEM_MMFF94_ENERGY>
22.7666

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 16200437970300085657
10922523 26 18040994034186011965
12932764 1 18338248114856598133
13764800 53 11239417350630625621
14144814 61 18341057341332347385
14251717 144 18408323276375769967
15757776 16 18186803560747450714
15775835 57 18335710467535988702
177051 138 18060704961566736783
17834072 14 18190721086153928508
20201158 50 18186805742422149155
20559304 39 18341618087782988094
20645477 70 18409168822629892087
20711985 344 16154260581771698837
21501925 9 18341888580433370857
22445834 79 18340493274571423559
2255824 54 18334868259041252404
23552423 10 18266746963991421229
23598291 2 18198364908312897989
581208 293 18336265738130231964
58999712 38 18335140933382001459
58999712 64 18340196423527520634
9882013 296 14332828440108281413

>  <PUBCHEM_SHAPE_MULTIPOLES>
244.93
6.54
1.82
1.05
4.88
0.02
0.04
1.61
0.58
-0.98
0
-0.44
-0.04
-0.54

>  <PUBCHEM_SHAPE_SELFOVERLAP>
444.507

>  <PUBCHEM_SHAPE_VOLUME>
158.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
