8013
 OpenBabel05082101303D

 13 12  0  0  0  0  0  0  0  0999 V2000
    1.9178    0.8155    0.3931 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9227    0.8102   -0.3956 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0019   -1.1220    0.0024 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0042   -0.2535   -0.7552 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0013   -0.2501    0.7553 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5168   -1.7821   -0.7038 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5223   -1.7761    0.7130 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7333   -0.9047   -1.2494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5495    0.3541   -1.5417 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5468    0.3643    1.5366 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7274   -0.8999    1.2558 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7206    1.3735   -0.5249 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4483   -0.1792   -1.1331 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  1  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
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8013

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
4
5
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
12 0.18
13 0.18
2 -0.41
4 0.23
5 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
0

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <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>
00001F4D00000005

>  <PUBCHEM_MMFF94_ENERGY>
6.4845

>  <PUBCHEM_FEATURE_SELFOVERLAP>
0

>  <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18412547587053779825
21040471 1 18114188497033969063
23552449 1 18123183777664818781
24536 1 17489603254670077890
29004967 10 8286196149968172612
5943 1 15302836985277292350

>  <PUBCHEM_SHAPE_MULTIPOLES>
110.6
2.65
1.2
0.93
0.01
0.05
0
-1.16
0
0
0
0
0.01
0.3

>  <PUBCHEM_SHAPE_SELFOVERLAP>
170.219

>  <PUBCHEM_SHAPE_VOLUME>
79.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
