206037
 OpenBabel05082101313D

 23 22  0  0  0  0  0  0  0  0999 V2000
    4.1610    0.2190   -0.8845 S   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9519   -0.4165   -0.3153 S   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6204    1.0320    0.0391 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4782   -1.1574    0.4850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6034   -0.2157    0.0394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8233   -0.4267    0.8315 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8722   -0.9565   -0.3754 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3876    0.3485   -0.3549 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721    1.1656    0.6508 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6037    0.4078   -0.1157 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8094   -1.7250    1.3631 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2793   -1.8889   -0.3079 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7915    0.4687    0.8724 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2721    0.3873   -0.8124 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6482    0.2575    1.6711 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5554   -1.1651    1.1805 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6641   -1.6209   -1.2204 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2524   -1.5742    0.4449 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6899    1.1295   -0.6721 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5343   -0.3132   -1.2201 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.2721    0.5083    1.5244 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4604    1.8936    0.7221 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.2133    1.7230    0.6481 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2 10  2  0  0  0  0
  3  8  1  0  0  0  0
  3 10  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
  9 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
206037

>  <PUBCHEM_CONFORMER_RMSD>
0.6

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

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.46
10 0.57
2 -0.27
3 -0.55
7 0.23
8 0.25
9 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 9 hydrophobe
5 1 4 5 6 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <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>
000324D5000000E6

>  <PUBCHEM_MMFF94_ENERGY>
10.1061

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

>  <PUBCHEM_SHAPE_FINGERPRINT>
11287383 113 17988923404913496254
114248 4 17988924487271524716
12119455 92 14417845956254582779
124424 183 11963394046452461719
12616999 72 16702306745778858646
14123238 8 18131632296284898101
14897335 6 17894631448258342314
15501527 24 18260828233059704911
17834072 33 17846213384429737589
17846911 113 17748826315115896964
18511873 20 10015574013422382711
20281475 54 13254788032107024237
20645477 70 18130795503950118598
20724930 37 15936405637335627680
20767249 213 17530687645188069924
20767249 442 18113338626570608856
20871999 31 16916492791468892751
21293036 1 18131070428600022778
23402539 116 12324240590493495811
23402655 69 18336824195974941357
23590187 130 12823307788300334931
265663 24 14634868660787792817
328317 168 18113620109556998934

>  <PUBCHEM_SHAPE_MULTIPOLES>
208.51
10.47
1.14
0.89
2.9
0.01
-0.01
-1.9
-1.72
-0.47
0.11
-0.47
0
0.31

>  <PUBCHEM_SHAPE_SELFOVERLAP>
356.96

>  <PUBCHEM_SHAPE_VOLUME>
140.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
