62433
 OpenBabel05082101303D

 32 31  0  0  0  0  0  0  0  0999 V2000
   -0.5050    1.3647   -0.7759 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7378    2.6130    0.7225 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.0794    0.5199    0.0159 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6372    0.3269   -0.4476 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.8965   -0.7594   -0.1620 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8273    1.6086   -0.3130 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3593   -0.9538    0.0907 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2455    0.2651    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1229   -2.2555    0.3305 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4936    1.5619    0.1463 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3299   -1.9020    0.6656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3061   -2.3893   -0.6146 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0977    0.8309    1.0674 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5488    1.3229   -0.5648 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1892   -0.4574    0.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6074   -0.0198   -1.4877 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9325   -1.0484   -1.2185 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9278   -0.5647    0.1545 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2547    2.3993   -0.9384 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8315    1.9584    0.7267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9408   -0.9662   -0.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -0.9435    0.8230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6222    0.2447    1.3703 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0969    0.2944   -0.3448 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4726   -2.3096    1.3679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4409   -3.0998    0.1764 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1682   -1.6021    1.7059 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3875   -2.2768    0.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0333   -2.7416    0.6652 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1055   -1.6833   -0.3714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0052   -2.2352   -1.6557 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7316   -3.3953   -0.5342 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 13  1  0  0  0  0
  3 14  1  0  0  0  0
  4  6  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 11  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
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 12  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 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
M  END
>  <PUBCHEM_COMPOUND_CID>
62433

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
308
268
220
198
19
47
68
273
333
190
207
110
205
3
355
55
159
18
384
303
6
267
286
34
44
237
103
376
127
51
193
83
369
96
349
346
188
23
255
141
257
74
364
318
4
380
9
144
368
258
67
326
284
58
287
343
22
247
227
361
260
234
187
98
142
298
270
320
241
26
89
263
85
299
54
130
185
235
383
116
313
79
32
20
358
46
277
123
281
378
330
8
21
2
213
289
329
73
5
377
111
328
363
249
244
375
215
37
197
225
118
40
163
325
272
366
222
48
114
332
180
271
62
129
155
100
290
173
143
161
335
239
151
28
301
12
360
371
25
351
336
216
112
219
15
14
334
186
108
109
77
35
280
357
356
381
176
170
347
81
192
196
245
56
113
132
95
262
117
39
342
256
382
70
210
90
307
136
339
264
97
172
125
138
63
266
75
178
288
66
367
304
344
29
101
59
209
340
13
171
191
134
76
157
158
309
275
86
311
248
319
33
92
246
200
226
65
228
10
189
352
167
321
52
87
154
362
282
316
11
80
38
294
168
135
30
128
379
265
206
214
259
31
124
160
139
42
147
296
16
49
345
232
242
250
50
53
261
184
148
300
293
7
71
150
182
94
152
276
201
179
145
84
240
350
64
60
202
269
305
231
306
119
243
317
149
107
292
302
194
91
195
102
208
224
203
373
254
43
338
183
156
233
153
177
106
223
370
82
365
285
253
24
218
27
279
121
310
36
72
236
131
45
314
199
283
78
251
252
162
337
278
238
359
99
274
204
164
348
133
322
122
17
211
104
174
175
341
181
221
331
353
372
229
41
323
212
165
115
169
166
312
105
354
88
291
374
61
126
146
297
93
327
57
69
324
120
217
137
315
230
295
140

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
2 -0.57
6 0.28
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 11 hydrophobe
1 12 hydrophobe
1 2 acceptor

>  <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>
0000F3E10000010C

>  <PUBCHEM_MMFF94_ENERGY>
16.8722

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
12500047 106 18194116322663990168
14251705 54 17829897885777873058
17834072 14 18267285707287362879
18342897 69 18411420604941798722
20442098 301 18411700972160078698
20621476 51 18267848532977935114
20645477 70 17756416424529959151
20724930 33 18410293635614421214
20828058 19 18269555107993299007
20871998 184 18202568392651980127
23500284 5 18337115665024175067
257057 1 18196931286994423031
3086196 2 18341888610645770056
58999712 31 18408323263791645930
6338986 31 18196368341246519135

>  <PUBCHEM_SHAPE_MULTIPOLES>
235.22
6.38
3
0.79
4.12
0.04
0
4.48
-0.04
-2.04
-0.3
-0.07
0.01
-0.87

>  <PUBCHEM_SHAPE_SELFOVERLAP>
428.611

>  <PUBCHEM_SHAPE_VOLUME>
149.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
