2733977
 OpenBabel05082101313D

 32 31  0  0  1  0  0  0  0  0999 V2000
   -2.0586   -1.2480    0.9579 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.9347    0.0729    0.5727 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4097   -1.7177   -1.2697 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5358    0.5619   -1.0193 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7599   -0.4656   -0.0705 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.2056    0.9272   -0.5583 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5938   -0.4345    0.6554 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4088    1.9894    0.5282 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7471    0.0669   -0.2103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8785    3.3069   -0.0726 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4075   -1.1801   -0.1689 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5691   -0.3862    0.3576 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0995   -0.1342   -0.1125 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.7868   -1.3589    0.4104 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6466   -1.1061   -0.9543 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1264    0.8415   -1.1484 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4685    1.3041   -1.2783 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5387    0.1682    1.5707 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8504   -1.4466    0.9980 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4696    2.1685    1.0621 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1452    1.6613    1.2680 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5744    1.0955   -0.5391 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8657   -0.5717   -1.0940 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0092    4.0566    0.7141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8372    3.1836   -0.5865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1489    3.6929   -0.7916 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2936    0.6647    0.4749 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9129   -0.7967    1.3113 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.3968   -0.4462   -0.3557 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1479   -2.2335    0.2641 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.0234   -1.2275    1.4691 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.7202   -1.5134   -0.1386 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  9  1  0  0  0  0
  2 13  1  0  0  0  0
  3 11  2  0  0  0  0
  4 13  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 15  1  6  0  0  0
  6  8  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7  9  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
  8 10  1  0  0  0  0
  8 20  1  0  0  0  0
  8 21  1  0  0  0  0
  9 22  1  0  0  0  0
  9 23  1  0  0  0  0
 10 24  1  0  0  0  0
 10 25  1  0  0  0  0
 10 26  1  0  0  0  0
 11 12  1  0  0  0  0
 12 27  1  0  0  0  0
 12 28  1  0  0  0  0
 12 29  1  0  0  0  0
 13 14  1  0  0  0  0
 14 30  1  0  0  0  0
 14 31  1  0  0  0  0
 14 32  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
2733977

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
3
199
83
305
330
363
316
297
77
296
371
249
397
35
29
387
399
351
156
195
329
181
388
6
171
315
146
237
82
55
355
110
34
341
130
65
103
392
186
139
162
174
270
135
183
155
325
178
85
386
206
389
1
345
209
362
160
27
234
396
313
202
21
109
161
353
241
383
10
59
211
378
96
38
46
368
327
4
225
148
324
271
282
168
51
283
72
334
22
369
173
163
242
311
328
56
343
120
71
337
47
23
26
165
256
247
214
312
347
89
401
220
87
190
39
97
395
194
357
302
323
304
93
255
208
60
320
18
373
44
319
338
201
385
374
141
172
254
299
268
50
30
359
107
164
298
239
367
375
331
269
153
25
48
260
53
80
43
121
123
185
16
322
79
102
218
267
11
258
391
366
349
66
284
380
122
223
340
252
235
365
346
276
230
64
133
216
157
332
126
152
177
342
182
75
92
125
217
303
111
158
2
306
310
250
108
301
360
226
88
95
262
149
336
159
36
361
84
132
8
7
266
309
205
352
321
246
20
251
314
58
300
200
86
393
231
253
379
377
45
222
54
390
204
290
307
294
105
228
344
154
333
215
372
150
187
224
170
104
277
41
233
24
144
318
376
101
203
263
67
143
14
12
180
138
278
354
289
179
394
63
280
78
295
145
74
281
364
40
169
257
326
136
124
114
91
140
261
350
243
90
5
37
127
184
9
81
382
370
33
98
213
193
73
221
142
272
49
339
128
167
15
134
69
236
117
68
229
76
191
115
31
288
147
112
176
197
116
207
317
151
42
57
245
381
100
210
400
131
293
286
166
129
19
188
106
384
175
99
17
119
285
61
259
28
356
113
240
274
52
291
273
398
137
219
275
238
358
287
196
232
244
227
212
189
13
32
198
308
264
62
279
348
118
292
192
265
248
94
70
335

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.37
11 0.65
12 0.06
13 0.66
14 0.06
2 -0.43
3 -0.57
4 -0.57
5 0.23
9 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 10 hydrophobe
1 4 acceptor
3 1 5 7 hydrophobe
5 1 5 6 7 8 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
14

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

>  <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>
0029B79900000053

>  <PUBCHEM_MMFF94_ENERGY>
25.998

>  <PUBCHEM_FEATURE_SELFOVERLAP>
24.627

>  <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 17774995791832719698
18186145 218 17168417280923590963
187816 3 18114179761476930891
200 152 18260828215320620778
20645477 70 17821445751538992866
20671657 53 17749391502578370980
21339142 126 18341891879384914031
21501502 16 18190737531742168594
21524375 3 17976256829146000977
22485316 2 17988923405072050650
2306618 200 18059859411292013145
23380061 127 18411976923666162016
23402539 116 18410851066524584063
23557571 272 18130802113651248036
23559900 14 18114463483037762576
312423 11 18113910325435741694
559249 180 18119524341597548394
58051976 378 18336272335986040646
58734987 51 18412262870089014721
6049 1 17917699206773030280
68521 5 18409449176715311173
81228 2 18338252478733177681

>  <PUBCHEM_SHAPE_MULTIPOLES>
274.35
9.4
2.38
0.95
9.45
2.41
-0.07
-3.52
-0.83
-2.52
0.02
-0.23
-0.2
-0.68

>  <PUBCHEM_SHAPE_SELFOVERLAP>
498.051

>  <PUBCHEM_SHAPE_VOLUME>
175.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
