61200
 OpenBabel05082101303D

 18 18  0  0  0  0  0  0  0  0999 V2000
   -0.7941    2.2850   -0.0060 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0798   -0.9772   -0.2825 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8724   -0.2125   -0.0268 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9125   -0.1084    0.0990 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2189    1.0196   -0.0471 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1735    1.0717    0.0158 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1334   -1.3926    0.0565 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2591   -1.3406    0.1195 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3611   -0.2686   -0.0938 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3668   -0.0764    0.1655 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7901    1.9427   -0.1102 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6311   -2.3586    0.0759 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8171   -2.2708    0.1883 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7614    0.5655   -0.6801 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7844   -0.2242    0.9146 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7012   -1.1911   -0.5766 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8340    0.8090    0.6267 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7133    2.1897   -0.3012 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 18  1  0  0  0  0
  2 10  2  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  7  8  2  0  0  0  0
  7 12  1  0  0  0  0
  8 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
  9 16  1  0  0  0  0
 10 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
61200

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.53
10 0.42
11 0.15
12 0.15
13 0.15
17 0.06
18 0.45
2 -0.57
3 -0.14
4 0.09
5 -0.15
6 0.08
7 -0.15
8 -0.15
9 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

>  <PUBCHEM_HEAVY_ATOM_COUNT>
10

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <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>
12

>  <PUBCHEM_CONFORMER_ID>
0000EF1000000002

>  <PUBCHEM_MMFF94_ENERGY>
26.9604

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18411971477362807362
11206711 2 18335987471567886348
12032990 46 18410301344965134130
12897270 3 18410572859885954406
14128692 85 18129378362015125431
15310529 11 14692577580817634394
16945 1 18409173207569903074
18185500 45 18411981398779562799
193761 8 17833832672741802426
21040471 1 18049724323491901632
23402655 69 18194946475871524333
23552423 10 18044664092045703858
2748010 2 18050291663102456950
29004967 10 18335988635519737131
5084963 1 18273498953138539338
528886 8 18411413999377166507

>  <PUBCHEM_SHAPE_MULTIPOLES>
194.06
3.91
1.71
0.61
0.33
0.61
0.01
-0.94
-0.24
-0.34
0
0.01
-0.02
-0.07

>  <PUBCHEM_SHAPE_SELFOVERLAP>
405.749

>  <PUBCHEM_SHAPE_VOLUME>
110.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
