102855
 OpenBabel05082101313D

 35 34  0  0  1  0  0  0  0  0999 V2000
    0.8892    0.6476    1.1150 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2232    0.5747   -1.0921 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.7374   -0.0526   -0.3202 C   0  0  1  0  0  0  0  0  0  0  0  0
    2.5790   -1.5375    0.0597 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2542    0.9094    0.7735 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4545    1.2503   -0.3911 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6860   -0.0889   -1.0981 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2047    0.2273   -0.6646 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3511    1.1710    0.6638 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1280   -1.1677   -0.1091 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1406   -1.9404    0.3510 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0078    0.7744    0.0925 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.4010   -0.7676    0.6198 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2291    0.1013   -1.2713 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1980   -1.7695    0.9352 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9545   -2.1608   -0.7616 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8473    0.7843    1.6859 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3497    1.9549    0.4577 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1665    1.9867   -1.1525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3767    1.6315    0.0593 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4714    0.0514   -1.8518 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8078   -0.4362   -1.6472 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8530    0.0662    0.2035 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3342    1.2630   -0.9966 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5511   -0.4277   -1.4714 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6186    0.4770    1.4660 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2315    2.1654    1.1105 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3377   -1.4159    0.6061 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3261   -2.0864   -0.6749 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7642   -1.5808    1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4597   -1.7180   -0.4711 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1182   -3.0343    0.4480 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2228    0.0247    1.3525 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1758   -0.4352   -0.0783 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7960   -1.6280    1.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 12  1  0  0  0  0
  2 12  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3 14  1  6  0  0  0
  4 11  1  0  0  0  0
  4 15  1  0  0  0  0
  4 16  1  0  0  0  0
  5 17  1  0  0  0  0
  5 18  1  0  0  0  0
  6  7  1  0  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 10  1  0  0  0  0
  7 21  1  0  0  0  0
  7 22  1  0  0  0  0
  8 23  1  0  0  0  0
  8 24  1  0  0  0  0
  8 25  1  0  0  0  0
  9 12  1  0  0  0  0
  9 26  1  0  0  0  0
  9 27  1  0  0  0  0
 10 13  1  0  0  0  0
 10 28  1  0  0  0  0
 10 29  1  0  0  0  0
 11 30  1  0  0  0  0
 11 31  1  0  0  0  0
 11 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
M  END
>  <PUBCHEM_COMPOUND_CID>
102855

>  <PUBCHEM_CONFORMER_RMSD>
1

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
154
718
460
385
41
480
114
734
547
393
4
121
458
5
49
6
485
12
309
40
727
548
3
665
209
457
122
100
94
279
768
7
156
770
39
230
542
498
592
281
127
169
428
719
509
381
46
18
401
139
756
720
147
217
735
57
234
681
333
751
668
626
232
22
82
628
674
13
137
327
74
15
17
81
249
132
1
568
306
600
10
683
599
101
189
42
11
73
700
645
303
749
691
504
20
293
87
507
255
37
637
60
117
588
38
170
164
208
123
544
446
200
531
30
241
221
318
34
280
174
467
574
187

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.43
12 0.66
2 -0.57
5 0.28
9 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 11 hydrophobe
1 13 hydrophobe
1 2 acceptor
1 8 hydrophobe
4 6 7 9 10 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
13

>  <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>
000191C7000002CE

>  <PUBCHEM_MMFF94_ENERGY>
25.0642

>  <PUBCHEM_FEATURE_SELFOVERLAP>
25.403

>  <PUBCHEM_SHAPE_FINGERPRINT>
11987891 36 18412539877635339534
12162725 195 8862649214206315537
12500047 106 18265042544848511037
12932764 1 17989194950094714613
13296908 3 18343292669936006901
13705890 14 18114178623020187016
13922767 16 9511463316322415234
14252887 29 17346884442382885484
14350558 41 18334298682037429367
15375462 189 18201718453079064563
17041 49 10735876158184317694
18342897 14 11455891356297114870
18511873 20 10663819667763054798
19422 9 18200036136090638342
20201158 50 18334293193143435507
20281407 28 18412541042082757441
20645477 70 18059560370067782429
20871999 31 18040428880951265021
21061003 4 18272087249255369553
21256008 61 17531249499402721349
21293036 1 16732985344580763897
21501502 16 18264204708128795938
22169311 14 12895349997285152703
23380061 451 18131354102573595683
23402539 116 17240476975680516316
23557571 272 16950558866001296341
23598294 1 17702951314197782817
25610 137 18410857667799562593
2871803 45 18407755932829164423
305870 269 10592047955127643997
3312278 4 18341894048005950865
528716 315 18408042896699869149
58051976 378 18335137626415238036
83771 10 18412828001590267345

>  <PUBCHEM_SHAPE_MULTIPOLES>
255.8
7.28
1.65
1.02
1.67
0.57
-0.05
1.55
-0.56
-0.03
0.22
0.11
-0.15
0.15

>  <PUBCHEM_SHAPE_SELFOVERLAP>
475.35

>  <PUBCHEM_SHAPE_VOLUME>
159.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
