173534
 OpenBabel05082101313D

 33 32  0  0  0  0  0  0  0  0999 V2000
    0.9588    1.5152    0.4689 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0082   -0.5495    0.1188 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7139   -0.5267   -0.7972 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1277    0.7694   -1.3654 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5936   -0.2484    0.4219 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2339    1.4963   -0.3608 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2149   -1.5256    0.9642 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0458    0.6728    0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8114    1.0241    1.5083 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4711   -0.2408    1.0562 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7686   -0.6205   -0.2009 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.4349   -1.9468   -0.4568 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4932    0.1803   -1.4420 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9676   -1.2914   -0.5796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3451   -0.9680   -1.5805 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5456    0.5240   -2.2621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9370    1.4386   -1.6809 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0089    0.1995    1.2314 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3892    0.4583    0.1596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8520    2.3960   -0.8599 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7849    1.8285    0.5233 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8444   -2.0068    0.2090 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4425   -2.2376    1.2726 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.8394   -1.3038    1.8353 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5602    1.7862    1.7432 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2063    0.8480    2.4045 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7534   -0.9056    1.8715 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8175   -2.5565   -1.1247 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.4132   -1.7973   -0.9253 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5917   -2.5197    0.4632 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5936   -0.1716   -1.9547 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4362    1.2575   -1.2723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3268    0.0571   -2.1448 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1  9  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 14  1  0  0  0  0
  3 15  1  0  0  0  0
  4  6  1  0  0  0  0
  4 16  1  0  0  0  0
  4 17  1  0  0  0  0
  5  7  1  0  0  0  0
  5 18  1  0  0  0  0
  5 19  1  0  0  0  0
  6  8  1  0  0  0  0
  6 20  1  0  0  0  0
  6 21  1  0  0  0  0
  7 22  1  0  0  0  0
  7 23  1  0  0  0  0
  7 24  1  0  0  0  0
  9 10  1  0  0  0  0
  9 25  1  0  0  0  0
  9 26  1  0  0  0  0
 10 11  2  0  0  0  0
 10 27  1  0  0  0  0
 11 12  1  0  0  0  0
 11 13  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
 13 31  1  0  0  0  0
 13 32  1  0  0  0  0
 13 33  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
173534

>  <PUBCHEM_CONFORMER_RMSD>
0.8

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.43
10 -0.29
11 -0.28
12 0.14
13 0.14
2 -0.57
27 0.15
6 0.06
8 0.66
9 0.42

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
7

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 7 hydrophobe
3 11 12 13 hydrophobe
4 3 4 5 6 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
0002A5DE00000154

>  <PUBCHEM_MMFF94_ENERGY>
23.8822

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

>  <PUBCHEM_SHAPE_FINGERPRINT>
10799339 124 14764355915950075279
11543360 7 17386017134931143670
12400797 292 16661221371618429879
12932764 1 17703501159984450532
13296908 3 18341602716168882205
13705890 14 18187365390073039198
14251710 61 18337395941647306054
14252887 29 18341045319439272505
15239191 94 18412546522160691207
17041 49 15985101920455239955
17844478 74 18411976966626553389
18186145 218 16950280689448614493
18915474 69 17386294297660624499
19107657 162 18335696174306840091
19766037 51 18261119590471112435
201361 129 15410322386161105016
20279233 1 18269815606259922333
20281407 28 18333731329895490915
20281475 54 18408329890936538219
20645477 70 17916284100483854196
20711983 138 18413388718292699937
20767249 462 8718534021951907206
21061003 4 17417525809330114348
231179 274 9007049176268759558
23402655 69 14707479253260971607
23557571 272 18042102315789346980
2748010 2 18268404911198298829
53428517 58 12685100293316838057
6049 1 18410565185022437717
7615 1 14635410672691548949

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.02
1.66
1.38
3.86
0.27
0.01
4.12
0.3
-0.08
0.07
-0.34
-0.19
1.09

>  <PUBCHEM_SHAPE_SELFOVERLAP>
481.639

>  <PUBCHEM_SHAPE_VOLUME>
158.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
