77837
 OpenBabel05082101303D

 14 14  0  0  0  0  0  0  0  0999 V2000
    0.0355    1.2945    0.0002 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7637   -1.1639   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2289    0.0628    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1799    0.0830   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6176   -1.1734    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6635    0.4073   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6018    0.4898    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349   -2.1237    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2844   -0.4948    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9265    0.9894   -0.8899 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9270    0.9922    0.8870 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415    1.0806    0.8900 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8415    1.0820   -0.8889 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2533   -0.3903   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  5  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
M  END
>  <PUBCHEM_COMPOUND_CID>
77837

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.08
2 -0.57
3 -0.14
4 0.2
5 0.08
6 0.18
7 0.18
8 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
5 1 2 3 4 5 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>
0001300D00000001

>  <PUBCHEM_MMFF94_ENERGY>
4.1785

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18272929423031723281
16714656 1 18410013247312052076
20096714 4 18410574010926536179
21040471 1 18410573989467530438
23235685 24 18410853256820709316
23552423 10 18261678047751890830
29004967 10 18041007210713068193
5460574 1 9223231844874843777

>  <PUBCHEM_SHAPE_MULTIPOLES>
142.93
3.15
1.3
0.62
0.01
0.07
0
-0.63
0
-0.01
0
-0.01
-0.03
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
273.307

>  <PUBCHEM_SHAPE_VOLUME>
90

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
