31210
 OpenBabel05082101303D

 30 30  0  0  0  0  0  0  0  0999 V2000
    1.5148   -1.1512    0.9072 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.9415   -0.5244   -1.2374 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7493    0.8350    0.3928 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.1311    1.4358    0.1514 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8302   -0.6516    0.7088 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6865   -1.5986    0.2174 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8520    0.7349   -0.9888 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8057   -0.5959    0.1044 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6593   -1.0243   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1329    0.1875    1.2017 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4913   -0.4712   -1.0951 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1687    1.1158    1.0972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5272    0.4573   -1.1995 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8658    1.2508   -0.1033 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2769    1.3506    1.2391 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1336    1.0937   -0.4689 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.7372    1.3732    1.0625 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0206    2.5000   -0.0873 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3014   -1.2378   -0.0861 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3964   -0.8198    1.6306 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6550   -1.9990    1.2389 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8721   -2.4663   -0.4276 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.1790   -0.2708   -0.7098 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2202    0.6668   -1.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7515    1.2987   -1.2584 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5942    0.0914    2.1402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2340   -1.0832   -1.9548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4319    1.7341    1.9504 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0697    0.5629   -2.1344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6720    1.9739   -0.1848 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  9  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  7  1  0  0  0  0
  4 17  1  0  0  0  0
  4 18  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  9  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
  8 10  2  0  0  0  0
  8 11  1  0  0  0  0
 10 12  1  0  0  0  0
 10 26  1  0  0  0  0
 11 13  2  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 14  1  0  0  0  0
 13 29  1  0  0  0  0
 14 30  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
31210

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

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

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 7 hydrophobe
6 8 10 11 12 13 14 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <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>
000079EA00000056

>  <PUBCHEM_MMFF94_ENERGY>
27.1308

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10498660 4 18273491277805628344
11543360 7 16558745775835079368
11769659 78 9151174263779924546
12186901 62 16702582727508267093
12251169 10 14851891365099820291
12892183 10 15213296391953689729
13705890 14 13039183719459620098
14123260 362 18412548725241387741
1420 369 9367351439940956492
15239191 94 8790883003608419376
15342168 16 18335706014071763917
15375462 189 11458424630945131460
15775835 57 18410290311209643689
17834072 8 18271816713908131868
18186145 218 18410576149952371750
19107657 9 18272651220893756977
193927 3 10087648143095261544
19784866 170 16515682230581091190
200 152 11527948949891905140
20112054 13 17530683190874369623
20300324 65 17346878978889326145
204376 136 18113617889022282635
20871999 31 16988266656484344445
21499 59 18411978048831808843
21713013 43 14261338168374659981
22485316 2 8574708013955337355
22646028 28 9655577413534619752
22926399 37 18341324540064762353
231179 274 18334294271290788500
23402539 116 17060344015882997672
23403322 49 12175627269318273188
23500284 214 18260270745840194043
23557571 272 18059298789432658967
27216 239 17821732762385175641
4028521 119 18202282502385962009
474 4 18410572872828878593
4921388 177 15984823783010938109
528716 315 16845566522445633649
83771 10 9151170965239766411
90316 7 13045936855316157607
9882013 296 15647058213289118440

>  <PUBCHEM_SHAPE_MULTIPOLES>
276.37
8.85
1.5
1.25
6.31
0.02
0.11
-4.93
1.54
0.14
-0.17
-0.43
-0.04
-0.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
555.572

>  <PUBCHEM_SHAPE_VOLUME>
161.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
