77775
 OpenBabel05082101303D

  8  7  0  0  0  0  0  0  0  0999 V2000
    1.9242   -0.4073    0.0588 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7148   -0.2347    0.2613 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4948    0.6950    0.0913 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7043   -0.0531   -0.4114 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6692    1.5602   -0.5534 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3154    1.0393    1.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6499   -0.4171   -1.4524 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8124    0.4805    0.5293 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
77775

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
3
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
2 -0.57
3 0.29
4 0.45
7 0.06
8 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
4

>  <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>
3

>  <PUBCHEM_CONFORMER_ID>
00012FCF00000001

>  <PUBCHEM_MMFF94_ENERGY>
2.7532

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9583514330570503604
20096714 4 9727626220185446094
21015797 1 8933270854590325844
5460574 1 8790888484113120630

>  <PUBCHEM_SHAPE_MULTIPOLES>
80.3
2.43
0.8
0.67
0.32
0.07
-0.03
-0.51
0.18
0.14
0.01
0.01
-0.01
0.02

>  <PUBCHEM_SHAPE_SELFOVERLAP>
126.619

>  <PUBCHEM_SHAPE_VOLUME>
57.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
