650
 OpenBabel05082101303D

 12 11  0  0  0  0  0  0  0  0999 V2000
    1.1402    1.1588   -0.5804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1406   -1.1589   -0.5802 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7452    0.1345   -0.0393 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7452   -0.1349   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6544   -0.8594    0.6193 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6539    0.8599    0.6192 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3527   -0.9972    1.6605 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6823   -0.4870    0.5976 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6097   -1.8105    0.0834 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6127    1.8090    0.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6812    0.4855    0.6026 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3489    1.0022    1.6589 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  2  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
  4  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
650

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
2
3
4

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.57
3 0.51
4 0.51
5 0.06
6 0.06

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 2 acceptor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <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>
0000028A00000006

>  <PUBCHEM_MMFF94_ENERGY>
7.4917

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.149

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 11527366247626651666
16714656 1 18050293561567750606
20096714 4 18338250322226967665
21040471 1 17916314848392128577
24536 1 17704357679531795469
29004967 10 17386011598565097392
5943 1 13851575773653106711

>  <PUBCHEM_SHAPE_MULTIPOLES>
111.74
2.16
1.2
0.81
0
0
-0.06
0
-0.48
0
0.2
0
0
-0.44

>  <PUBCHEM_SHAPE_SELFOVERLAP>
203.943

>  <PUBCHEM_SHAPE_VOLUME>
71.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
