5367698
 OpenBabel05082101313D

 34 34  0  0  0  0  0  0  0  0999 V2000
   -0.1214    1.5022    0.8116 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3901    2.5557   -0.8013 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2297    0.4586    1.3283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1865    1.4853    1.7532 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4737    1.1230   -1.4289 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4863    0.2561   -0.7261 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6575   -0.9303    1.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4666    1.8219   -0.4760 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1854   -1.6929   -0.5497 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0836   -1.8880    0.4493 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7043    0.8009   -0.3464 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1852   -1.0737   -0.4697 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6417   -0.0017    0.3040 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1225   -1.8762    0.1808 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6436   -1.2007   -1.8828 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3507   -1.3401    0.5678 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0319    0.4691    2.0765 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6831    0.7433    0.3763 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6254    2.4862    1.8362 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7636    1.2330    2.7319 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9905    1.8910   -2.0164 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1130    0.5180   -2.1269 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8774   -1.1818    2.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6833   -2.6589   -0.6982 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9617   -1.0145   -0.1799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6151   -2.8677    0.4915 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9400    1.8425   -0.5452 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2583   -1.5135   -0.8143 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5980    0.4155    0.6052 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9005   -2.9215    0.3749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4427   -1.1989   -2.6315 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8385   -1.8433   -2.2541 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2672   -0.1785   -1.8060 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0816   -1.9656    1.0718 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3 17  1  0  0  0  0
  3 18  1  0  0  0  0
  4 19  1  0  0  0  0
  4 20  1  0  0  0  0
  5  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6 11  2  0  0  0  0
  6 12  1  0  0  0  0
  7 10  2  0  0  0  0
  7 23  1  0  0  0  0
  9 10  1  0  0  0  0
  9 15  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  1  0  0  0  0
 11 27  1  0  0  0  0
 12 14  2  0  0  0  0
 12 28  1  0  0  0  0
 13 16  2  0  0  0  0
 13 29  1  0  0  0  0
 14 16  1  0  0  0  0
 14 30  1  0  0  0  0
 15 31  1  0  0  0  0
 15 32  1  0  0  0  0
 15 33  1  0  0  0  0
 16 34  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
5367698

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
22
1 -0.43
10 -0.29
11 -0.15
12 -0.15
13 -0.15
14 -0.15
16 -0.15
2 -0.57
23 0.15
26 0.15
27 0.15
28 0.15
29 0.15
3 0.14
30 0.15
34 0.15
4 0.28
5 0.2
6 -0.14
7 -0.29
8 0.66
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 15 hydrophobe
1 2 acceptor
6 6 11 12 13 14 16 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <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>
0051E79200000061

>  <PUBCHEM_MMFF94_ENERGY>
32.0165

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
11578080 2 18058431249104954929
13583140 156 15697138644695417234
13764800 53 12319155283840949921
14251751 93 17460017510581866525
14251757 17 17752456825486551271
14251764 38 11027241315355704886
14787075 74 17484804058546311496
14817 1 9209827789184165955
15881359 60 18192723245647002215
16945 1 18260556653439483764
17834072 14 18189037828388420272
18981168 100 10879699945429458350
19777482 4 18192133924410332331
20606313 34 18410301302257774931
22802520 49 16009878410339299501
23388829 49 18268157619997737012
23419403 2 17342900963305909121
23526113 38 17531795991326339675
2748010 2 17397565107556421974
6338986 31 18336547213154265883
69090 78 18044938969936979545
81228 2 18335711485506489201

>  <PUBCHEM_SHAPE_MULTIPOLES>
317.53
5.3
2.49
1.58
2.09
0.51
-0.04
-2.78
0.08
-0.94
-0.12
-1.15
0.25
-0.79

>  <PUBCHEM_SHAPE_SELFOVERLAP>
640.382

>  <PUBCHEM_SHAPE_VOLUME>
184.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
