15510
 OpenBabel05082101303D

 16 16  0  0  0  0  0  0  0  0999 V2000
    2.4490    0.0002   -0.1219 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165   -0.0001    0.4045 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0610   -1.1881   -0.1473 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0626    1.1901   -0.1413 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5198   -0.7660    0.0074 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5221    0.7638   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6816   -0.0029    1.5005 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1514   -2.1182    0.3896 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1548   -1.3531   -1.2107 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1598    1.3659   -1.2016 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1439    2.1160    0.4052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9229   -1.1313    0.9591 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1422   -1.1796   -0.7926 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1331    1.1651   -0.8163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9416    1.1396    0.9389 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7956   -1.1422    0.4890 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 16  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
15510

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.41
16 0.18
2 0.23

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
5 2 3 4 5 6 rings

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
00003C9600000001

>  <PUBCHEM_MMFF94_ENERGY>
9.074

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9222966871172955938
16714656 1 18410577288144819140
20096714 4 18337107852420478768
21040471 1 18194959651897186385
23552423 10 18260552186705488678
29004967 10 18335426819427132490
5460574 1 9151177549619628098
5943 1 15543193564298403409

>  <PUBCHEM_SHAPE_MULTIPOLES>
127.33
2.61
1.28
0.67
1.4
0
0.01
0
-0.09
-0.33
-0.07
0.06
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
233.264

>  <PUBCHEM_SHAPE_VOLUME>
83.9

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
