7976
 OpenBabel05082101303D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -0.3619   -1.1915    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.1681    1.1591    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9309    0.0303   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4185    0.0973    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1795    1.1849   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9855   -1.2173   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7371   -0.0628    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7762    0.6218    0.8918 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7764    0.6226   -0.8911 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8571   -0.9059   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6294    2.1707   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4435   -2.1986    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8199   -0.0845    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  0  0  0  0
  1  6  1  0  0  0  0
  2  5  2  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
7976

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.62
11 0.15
12 0.15
13 0.15
2 -0.62
3 0.17
4 0.14
5 0.16
6 0.16
7 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 1 2 3 5 6 7 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
00001F2800000001

>  <PUBCHEM_MMFF94_ENERGY>
16.6003

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.227

>  <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 18341889671449964023
20096714 4 18339361971389870795
21040471 1 18266459991113556736
23552423 10 17757003202819468462
29004967 10 18334300837926376273

>  <PUBCHEM_SHAPE_MULTIPOLES>
134.09
2.42
1.35
0.59
1.03
0.02
0
-0.06
0
-0.32
0
0.01
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
272.59

>  <PUBCHEM_SHAPE_VOLUME>
77.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
