91508
 OpenBabel05082101313D

 27 29  0  0  1  0  0  0  0  0999 V2000
    1.3585    0.6283   -1.0799 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0940   -1.0501    0.0768 C   0  0  2  0  0  0  0  0  0  0  0  0
    1.2805   -0.4601   -0.1586 C   0  0  2  0  0  0  0  0  0  0  0  0
   -1.3040   -0.1329   -0.3362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9847    0.6282    0.9906 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.4409    0.9644    0.3134 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.6180   -0.7924    1.5386 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2091    1.6107    0.9017 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.4530   -1.3633   -0.1733 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0473    0.6815   -1.5999 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6940   -0.7142   -0.4731 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1778   -2.0885   -0.2613 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8464    1.0937    1.4812 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3808    1.3335    0.6930 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1381   -0.8160    2.3301 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555   -1.4176    1.8643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0589    2.5220    0.3576 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4564    1.9323    1.9210 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3455   -2.1184   -0.9587 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3878   -0.8226   -0.3567 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5489   -1.8815    0.7862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5689    0.0781   -2.3808 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0029    0.9930   -2.0471 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5422    1.6404   -1.4849 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7771   -1.3256   -1.3792 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9723   -1.3606    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4543    0.0738   -0.5260 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  6  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  2 12  1  6  0  0  0
  3  6  1  0  0  0  0
  3  9  1  1  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5 13  1  1  0  0  0
  6  8  1  0  0  0  0
  6 14  1  1  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
  9 19  1  0  0  0  0
  9 20  1  0  0  0  0
  9 21  1  0  0  0  0
 10 22  1  0  0  0  0
 10 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
 11 27  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
91508

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
4
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.3
14 0.1
2 0.08
3 -0.02
6 -0.05
8 0.09
9 0.09

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
3 4 10 11 hydrophobe
8 1 2 3 4 5 6 7 8 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
11

>  <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>
0001657400000004

>  <PUBCHEM_MMFF94_ENERGY>
52.6936

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10702982 57 17262151428780675212
12423570 1 11014737440851967691
13024252 1 15504377741790186722
137420 1 11089910286354801216
14128692 85 18202273719188378383
15557651 10 17899952101004980877
16945 1 18196371644039206073
19837323 101 16299805117804496790
21040471 1 12685091518266148601
21922407 69 18059313027059022458
241688 4 18189330182443692016
29004967 10 18059568143789795619
369184 2 17774438253200598242
5084963 1 18113050523942454351

>  <PUBCHEM_SHAPE_MULTIPOLES>
220.51
2.71
1.45
1.35
0.04
0.29
0.08
-1.07
0.45
-0.41
-0.22
0.37
0.1
-0.04

>  <PUBCHEM_SHAPE_SELFOVERLAP>
473.327

>  <PUBCHEM_SHAPE_VOLUME>
124.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
