28358
 OpenBabel05082101303D

 40 40  0  0  1  0  0  0  0  0999 V2000
   -0.2724   -0.8863    0.2176 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8045   -1.9814   -1.1137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3074   -1.5873    1.3841 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8931    0.1340   -0.1894 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.5007   -0.1896   -0.7584 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.8010    1.1475    0.9613 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3300    2.1033   -0.0279 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.2388    1.0851   -1.1758 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0620    2.4152    0.5359 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6211   -1.1282    0.2767 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0192    3.3833   -0.4981 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6858   -2.1544   -0.8508 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.0223   -0.7838    0.7736 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5322   -1.2484   -0.1717 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5584   -0.5806    0.7212 C   0  0  1  0  0  0  0  0  0  0  0  0
   -3.5231    0.2718   -0.0846 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4777    0.6006   -0.9958 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5943   -0.8204   -1.6500 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7949    1.4578    1.2988 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2921    0.7011    1.8248 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9310    1.6914    0.7865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2282    0.8621   -1.5811 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3169    1.5433   -2.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9730    3.0876    1.3978 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6595    2.9449   -0.2172 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0817   -1.5893    1.1143 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0212    3.1774   -0.8859 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1208    4.0938    0.3291 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4464    3.8729   -1.2932 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3370   -2.9913   -0.5736 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7056   -2.5901   -1.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0856   -1.7169   -1.7720 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5729   -0.1797    0.0445 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6033   -1.6961    0.9512 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0003   -0.2477    1.7270 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0734    0.0129    1.4994 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3522    0.6073    0.5486 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0516    1.1550   -0.5112 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9703   -0.3009   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8180   -2.0753    0.7153 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2 14  2  0  0  0  0
  3 15  1  0  0  0  0
  3 40  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 17  1  6  0  0  0
  5  8  1  0  0  0  0
  5 18  1  6  0  0  0
  6  9  1  0  0  0  0
  6 19  1  0  0  0  0
  6 20  1  0  0  0  0
  7  8  1  0  0  0  0
  7  9  1  0  0  0  0
  7 11  1  0  0  0  0
  7 21  1  1  0  0  0
  8 22  1  0  0  0  0
  8 23  1  0  0  0  0
  9 24  1  0  0  0  0
  9 25  1  0  0  0  0
 10 12  1  0  0  0  0
 10 13  1  0  0  0  0
 10 26  1  0  0  0  0
 11 27  1  0  0  0  0
 11 28  1  0  0  0  0
 11 29  1  0  0  0  0
 12 30  1  0  0  0  0
 12 31  1  0  0  0  0
 12 32  1  0  0  0  0
 13 33  1  0  0  0  0
 13 34  1  0  0  0  0
 13 35  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 15 36  1  1  0  0  0
 16 37  1  0  0  0  0
 16 38  1  0  0  0  0
 16 39  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
28358

>  <PUBCHEM_CONFORMER_RMSD>
0.6

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
20
336
15
405
289
159
362
357
230
157
140
162
198
308
403
343
118
356
379
187
394
415
293
334
326
242
205
71
283
249
44
393
46
57
221
210
214
222
166
299
4
269
75
218
389
360
12
310
411
388
224
227
93
173
92
358
265
373
255
374
90
172
376
84
346
396
206
207
211
135
65
337
229
78
286
139
181
318
125
124
13
352
245
351
303
128
155
167
383
409
69
68
58
81
268
100
219
142
7
270
34
215
94
176
328
164
80
110
169
340
397
231
329
301
296
339
88
72
73
201
233
119
274
311
390
33
295
277
278
371
160
369
28
401
234
133
287
367
123
353
365
364
104
366
106
161
149
348
232
163
240
112
136
354
333
41
153
370
154
345
96
228
327
200
202
314
247
377
40
414
402
331
150
204
184
156
253
263
321
254
146
191
330
363
243
194
120
381
391
313
266
258
114
175
189
226
25
359
252
380
36
192
213
67
323
282
165
395
95
97
341
332
177
83
312
355
107
404
241
82
141
399
344
235
284
372
225
416
77
182
261
53
91
208
400
43
307
294
256
382
349
398
32
186
129
320
259
300
171
412
220
264
14
131
134
27
385
108
180
138
183
335
190
319
350
158
130
152
408
49
29
216
248
368
244
413
85
8
212
145
288
392
115
387
38
342
304
280
193
285
347
338
113
302
260
109
262
410
147
30
324
325
22
281
292
56
236
291
315
59
21
203
250
185
322
386
143
378
275
199
37
70
26
126
66
23
246
170
60
117
79
55
272
238
103
42
102
317
361
137
105
195
24
305
89
267
6
179
121
5
174
64
54
197
168
151
144
76
290
10
178
86
297
122
209
87
217
35
101
188
3
316
306
11
406
62
237
18
276
257
45
31
407
47
17
61
127
48
51
111
239
148
74
273
99
271
132
251
2
279
50
116
63
19
298
384
98
1
39
52
309
16
375
196
223
9

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.43
14 0.66
15 0.34
2 -0.57
3 -0.68
40 0.4
5 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
5.2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 2 acceptor
1 3 acceptor
1 3 donor
3 10 12 13 hydrophobe
6 4 5 6 7 8 9 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
16

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
4

>  <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>
00006EC60000000F

>  <PUBCHEM_MMFF94_ENERGY>
37.8133

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.373

>  <PUBCHEM_SHAPE_FINGERPRINT>
10382601 240 18123204647090726256
104564 63 18193000309386435751
11086676 242 18340221725163901064
12251169 10 18131351937878689898
12553582 1 18411701023641787566
12696612 119 18050574233422428613
12716301 132 18047451349437109337
12824470 246 17386275481604021706
13132413 78 18267312108304138573
14790565 3 17905330976498135248
14817 1 18193573163545069741
15490181 8 17043738383314607604
15848700 24 18341605988823042839
16945 1 17918003792504192211
17357779 13 18339629049857972733
17841504 4 18117005583574677099
19049666 15 18053938451245928066
20388701 513 18339079268300452818
20510252 161 18125998269934516728
20559304 39 18120105136902148779
20871998 184 18270114591934245990
20871998 22 18340776961662227814
21041028 32 18335149716943510969
21130352 189 18410853274290663893
21296965 67 18408887325729893458
23184049 59 18272660017319322155
23402539 116 18200860800182118935
23557571 272 18268997480126778382
23559900 14 17694495954634206678
23598291 2 17987245619079079711
2748010 2 18337943571436298557
305870 269 17836084841943858609
31174 14 17901403495451417467
3323516 105 7997972400961600169
4175511 71 18411144666125353933
5845 1 13658357912451917709
6992083 37 18201157741014672551
7364860 26 18050297156228309577
81228 2 18263647255802306064

>  <PUBCHEM_SHAPE_MULTIPOLES>
311.66
5.3
3.08
1.11
0.92
2.07
0.01
-3.18
1.37
-0.97
-0.29
-0.12
-0.2
0.86

>  <PUBCHEM_SHAPE_SELFOVERLAP>
613.424

>  <PUBCHEM_SHAPE_VOLUME>
186.4

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
