30215
 OpenBabel05082101303D

 17 17  0  0  0  0  0  0  0  0999 V2000
   -0.5749   -1.0870   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5382    1.1742    0.0019 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7264   -0.6845   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7440    0.6881    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2702    0.0831    0.0011 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7504   -1.7346    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8984    1.5977   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7359   -0.0370   -0.0018 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6498   -2.3697   -0.8854 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7584   -1.3088   -0.0022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6526   -2.3663    0.8885 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5769    2.6439    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5213    1.4337    0.8831 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5145    1.4372   -0.8921 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0789   -0.5803    0.8837 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2063    0.9508    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0760   -0.5741   -0.8922 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  5  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
30215

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.28
2 -0.57
3 -0.04
4 0.05
5 0.3
6 0.18
7 0.18
8 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
5 1 2 3 4 5 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
8

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000760700000001

>  <PUBCHEM_MMFF94_ENERGY>
2.2803

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 11740477735691226042
21040471 1 18122344846082390816
23552423 10 18335704922754334311
23552449 1 17689711961654378590
23552449 11 18261381213766167739
29004967 10 18335704905653560555

>  <PUBCHEM_SHAPE_MULTIPOLES>
153.79
2.91
1.72
0.59
1.54
0.11
0
-0.02
0
-1.27
0
-0.01
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
311.477

>  <PUBCHEM_SHAPE_VOLUME>
94.1

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
