10902
 OpenBabel05082101303D

 10  9  0  0  0  0  0  0  0  0999 V2000
    1.6244   -0.7380   -0.1430 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6246   -0.7378    0.1430 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.6802    0.7379    0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6800    0.7378   -0.3416 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5854    0.7649    1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2454    1.6234    0.0343 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2451    1.6235   -0.0344 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5851    0.7648   -1.4324 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9064   -1.6225    0.5642 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9066   -1.6225   -0.5639 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  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
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
10902

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.41
10 0.18
2 -0.41
3 0.23
4 0.23
9 0.18

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
0

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00002A9600000002

>  <PUBCHEM_MMFF94_ENERGY>
4.4955

>  <PUBCHEM_FEATURE_SELFOVERLAP>
0

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295288335058671395
16714656 1 18115876191563880653
20096714 4 9151181947391943023
21015797 1 9222966875415370564
29004967 10 18410577330978486690
5943 1 15552727824712692032

>  <PUBCHEM_SHAPE_MULTIPOLES>
90.02
2.3
1.2
0.72
0
0.01
0
0.83
0
0
0
0
-0.01
0.16

>  <PUBCHEM_SHAPE_SELFOVERLAP>
131.2

>  <PUBCHEM_SHAPE_VOLUME>
68.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
