162627
 OpenBabel05082101313D

 29 28  0  0  1  0  0  0  0  0999 V2000
    0.1637   -1.1025   -1.0815 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8731   -1.1121    1.1139 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4693    0.4798   -0.2131 C   0  0  1  0  0  0  0  0  0  0  0  0
   -2.9166    0.6923    0.2708 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2023   -0.9419   -0.7254 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1448    1.5078   -1.3031 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3190   -0.2338    1.4095 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3625   -0.3797   -0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.7192    1.0028   -0.1229 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0723   -0.9024   -0.0748 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8611    0.9896    1.3904 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8105    0.7035    0.6341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0330    1.7289    0.6111 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6150    0.5539   -0.5637 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8048   -1.1465   -1.6174 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4582   -1.7046    0.0173 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7921    1.3733   -2.1766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1075    1.4291   -1.6404 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2918    2.5272   -0.9300 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3906   -1.2735    1.0782 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6021   -0.1781    2.2347 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3023    0.0542    1.7954 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1504   -1.1088   -0.4432 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2788   -0.3273   -1.7556 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6660    1.3231   -0.5725 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9582    1.7371   -0.4076 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3481    1.9140    1.7200 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8911    0.9534    1.8937 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4751    0.1507    1.7328 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 10  1  0  0  0  0
  2 10  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3 12  1  1  0  0  0
  4  7  1  0  0  0  0
  4 13  1  0  0  0  0
  4 14  1  0  0  0  0
  5 15  1  0  0  0  0
  5 16  1  0  0  0  0
  6 17  1  0  0  0  0
  6 18  1  0  0  0  0
  6 19  1  0  0  0  0
  7 20  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  9 11  1  0  0  0  0
  9 25  1  0  0  0  0
  9 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
M  END
>  <PUBCHEM_COMPOUND_CID>
162627

>  <PUBCHEM_CONFORMER_RMSD>
0.8

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
572
180
134
143
551
9
204
194
395
414
604
589
331
2
584
316
85
638
310
259
34
449
388
305
319
68
562
582
117
348
463
65
578
650
207
62
503
247
249
648
569
374
48
217
129
210
647
232
605
246
615
517
8
97
355
59
187
36
321
456
619
297
6
31
42
510
10
295
79
254
184
454
152
4
54
124
489
74
300
479
15
599
39
55
14
299
109
598
525
20
530
171
423
93
7
538
13
84
35
357
285
381
178
349
27
286
400
203
103
23
28
182
606
16
422
537

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
10 0.66
2 -0.57
5 0.28
8 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
6

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 11 hydrophobe
1 2 acceptor
1 6 hydrophobe
1 7 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
00027B43000000B4

>  <PUBCHEM_MMFF94_ENERGY>
12.5844

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 17968106321585066645
11031198 65 16056887909451581991
12932764 1 18410290272602560406
13549 16 12391248062345775889
15775835 57 18341045298265343368
17834072 14 12468629586111261777
17844478 74 18334584516126591421
18186145 218 17060064739386035056
18619055 16 12967138228571135796
20645476 183 14764629720020620468
20653085 51 17203335554118748298
20711983 171 16630535024584836385
20828058 19 13407069310327613353
22959321 45 18189904291033514860
230 275 18335411349234526484
305870 269 18264467556333698666
5084963 1 18261403191340518764
549884 4 15410607077746560443
81228 2 17979345683836857470

>  <PUBCHEM_SHAPE_MULTIPOLES>
214.64
5.14
1.42
1.41
0.54
0.05
-0.2
1.58
-1.94
-0.31
0.2
0.27
0.2
0.49

>  <PUBCHEM_SHAPE_SELFOVERLAP>
394.086

>  <PUBCHEM_SHAPE_VOLUME>
136.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
