88301
 OpenBabel05082101313D

 27 28  0  0  1  0  0  0  0  0999 V2000
    3.4309   -0.3486    0.2236 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3869   -0.4615    0.2558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3589    1.0550   -0.1206 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2139   -0.5858   -0.7759 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9644    0.5533   -1.5472 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2276    1.8279    0.5799 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0967   -0.1215   -0.2076 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6599   -1.1859   -0.1569 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0917   -0.8238    1.6975 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0634    1.0545    0.4467 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3123   -0.9635   -0.3952 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3186    1.5789   -0.0645 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1423   -1.5386   -1.3096 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3359    1.2345   -2.1330 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7804    0.2453   -2.2073 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4654    1.9863    1.6371 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1079    2.8131    0.1157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9823   -1.0068   -1.1850 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5364   -2.2709   -0.0564 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4978   -0.8909    0.4860 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1980   -0.3695    2.1282 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9254   -0.5298    2.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9640   -1.9079    1.8038 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.9468    1.4897    0.9010 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5317   -1.1116   -1.4572 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1665   -1.9436    0.0692 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7078    0.3947   -0.3396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1 11  1  0  0  0  0
  1 27  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  2  9  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  5  1  0  0  0  0
  4  7  1  0  0  0  0
  4 13  1  6  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
  6 10  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
  7 10  2  0  0  0  0
  7 11  1  0  0  0  0
  8 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
 10 24  1  0  0  0  0
 11 25  1  0  0  0  0
 11 26  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
88301

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
10 -0.29
11 0.42
24 0.15
27 0.4
4 0.12
6 0.14
7 -0.25

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.6

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
2

>  <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>
000158ED00000003

>  <PUBCHEM_MMFF94_ENERGY>
35.9268

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11546411996675035609
13024252 1 17967821487590457148
137420 1 13194243244261901509
16945 1 18267305331045906629
2748010 2 18272077318784578996
29004967 10 18272087231494868290
369184 2 18200308819153301462
5084963 1 18409727386973148652
528862 383 18054224603310226792
528886 8 18058998480892148413
68250623 7 18341899640348814729

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
3.32
1.5
1.24
2.22
0.49
0.08
-1.45
0.04
-0.24
0.19
-0.45
-0.07
0.28

>  <PUBCHEM_SHAPE_SELFOVERLAP>
462.065

>  <PUBCHEM_SHAPE_VOLUME>
127.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
