5352973
 OpenBabel05082101313D

 36 35  0  0  0  0  0  0  0  0999 V2000
    0.6095   -1.6323   -0.9630 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5667   -1.8409    1.3337 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.9591    1.3735    0.5783 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8389    0.1964    1.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1725    1.7114   -0.8973 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5698   -1.0659    0.1916 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2695    2.8499   -1.3447 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1397   -1.5486    0.2932 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5234    0.3781    0.1050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7588    1.6977    0.2128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7385   -2.1080   -1.0327 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5843   -0.7898    0.0205 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6649   -0.9396   -0.9443 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8558    1.7183    1.4363 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2004    2.2459    1.1971 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9082    1.1386    0.7558 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8967    0.4688    0.9170 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6527   -0.0071    2.0719 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2190    1.9881   -1.0694 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9502    0.8558   -1.5409 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2009   -1.8813    0.5664 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8620   -0.9365   -0.8553 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2148    2.5827   -1.2277 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4617    3.7555   -0.7606 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4456    3.0823   -2.3996 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1808    0.3905   -0.7721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1696    0.2531    0.9821 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1634    1.8810   -0.6885 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4782    2.5219    0.2848 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9360   -2.8746   -0.2741 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8622   -2.5904   -2.0081 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6798   -1.5508    0.7908 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5761   -0.1887   -1.7250 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2980    2.6596    1.4735 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4498    1.6478    2.3539 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1337    0.9000    1.4442 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  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 15  1  0  0  0  0
  3 16  1  0  0  0  0
  4  6  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  1  0  0  0  0
  5  7  1  0  0  0  0
  5 19  1  0  0  0  0
  5 20  1  0  0  0  0
  6  8  1  0  0  0  0
  6 21  1  0  0  0  0
  6 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  7 25  1  0  0  0  0
  9 10  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 14  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 13  2  0  0  0  0
 12 32  1  0  0  0  0
 13 33  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>
5352973

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
122
131
211
149
187
151
115
28
249
39
241
42
90
79
209
210
217
186
126
17
227
261
178
384
15
3
163
160
299
347
18
108
264
219
101
29
316
199
271
72
385
176
246
54
162
23
169
155
48
221
243
27
86
7
99
30
6
118
83
114
220
205
71
383
129
63
19
88
147
22
157
346
95
142
62
89
98
171
8
105
214
341
51
382
35
254
334
234
14
145
174
196
167
140
70
183
111
5
223
34
68
380
182
359
20
274
284
343
50
170
326
213
255
290
46
315
53
208
257
247
386
107
344
82
180
301
11
236
203
61
215
130
117
276
218
232
300
381
37
235
311
195
153
333
278
67
75
92
74
240
10
363
204
295
56
260
332
198
194
102
137
93
94
156
120
76
33
251
252
44
287
350
110
360
159
47
106
237
314
146
184
13
239
36
127
45
9
225
177
320
193
141
307
289
262
41
229
24
4
270
100
112
312
25
238
329
87
288
327
230
103
331
64
21
277
66
2
244
26
269
228
303
104
328
282
133
309
144
338
121
91
49
52
148
245
123
364
85
197
259
306
367
58
97
55
351
165
84
323
279
250
154
263
330
77
73
192
377
275
304
181
43
308
32
258
31
318
206
80
365
336
317
296
294
339
354
362
113
335
340
319
168
374
150
349
60
81
132
172
201
16
109
175
231
212
185
356
158
179
116
324
297
325
191
353
69
190
134
337
65
321
57
59
136
135
124
152
233
253
226
138
358
286
12
345
305
248
373
242
313
38
202
207
280
40
139
322
348
273
298
200
166
222
281
189
379
371
96
357
272
267
268
161
355
375
173
302
256
366
283
125
78
119
266
342
188
376
361
285
128
216
164
265
292
369
224
310
143
352
378
372
293
291
370
368

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
11 0.42
12 -0.29
13 -0.29
2 -0.57
32 0.15
33 0.15
6 0.06
8 0.66
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
9

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 14 hydrophobe
1 2 acceptor
1 7 hydrophobe
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
0051AE0D00000083

>  <PUBCHEM_MMFF94_ENERGY>
5.1438

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
12696612 119 18335984185843837229
13618510 140 18336830895659991717
14251711 518 18337942390367608907
14251757 17 17627271963381470372
14787075 74 17394165869050516051
15775835 57 18272089447687658065
17357990 137 18336824298964466054
17834069 17 18043269000583611275
17859628 37 18050847711127966493
20539926 19 18340211881109557244
22959321 28 18265063607273022667
23419403 2 15392218845478826147
23557571 272 17345186911982675534
2897 32 18267018551621217421
44154327 71 18340215201530675117
537710 114 18271804683493771333
58999712 78 18409727374146308133

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
5.08
3.04
1.36
1.97
0.77
-0.02
1.58
-0.74
-0.59
0.73
-0.24
0.29
-1.24

>  <PUBCHEM_SHAPE_SELFOVERLAP>
511.209

>  <PUBCHEM_SHAPE_VOLUME>
174.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
