75664
 OpenBabel05082101303D

 13 13  0  0  0  0  0  0  0  0999 V2000
   -1.5342    0.9857    0.0001 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.1879   -1.1297    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.1672    0.7910    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5357   -0.5364    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0193    2.0030   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5938   -1.4051   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -0.7086   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607    2.0206    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6607    2.0203   -0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4382    2.9315   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498   -2.4874   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7843   -1.1136   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8379    0.0426    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2 13  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  2  0  0  0  0
  6 11  1  0  0  0  0
  7 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
75664

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.08
11 0.15
12 0.15
13 0.18
2 -0.24
3 -0.14
4 0.05
5 0.18
6 -0.15
7 -0.11

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
5 1 3 4 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>
2

>  <PUBCHEM_CONFORMER_ID>
0001279000000001

>  <PUBCHEM_MMFF94_ENERGY>
5.5562

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18123191199479180006
18185500 45 18336547092879474266
21040471 1 17041761989683451814
23552423 10 18190463950856955222
29004967 10 18338521841501180370

>  <PUBCHEM_SHAPE_MULTIPOLES>
151.76
2.47
1.98
0.64
0.8
0.83
0
-0.59
0
0.08
0
0.01
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
284.867

>  <PUBCHEM_SHAPE_VOLUME>
96.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
