12266
 OpenBabel05082101303D

 15 15  0  0  0  0  0  0  0  0999 V2000
    0.0001    0.8825    0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0896    0.0706   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0896    0.0705    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7078   -1.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7075   -1.2508    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3984    0.7391    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3986    0.7389    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3648   -2.1087    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3645   -2.1088   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5079    1.3700    0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5077    1.3706   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2147    0.0101   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2147    0.0097   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5079    1.3702   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5081    1.3699    0.8874 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  5  2  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  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
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
12266

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.28
2 -0.04
3 -0.04
4 -0.15
5 -0.15
6 0.18
7 0.18
8 0.15
9 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
5 1 2 3 4 5 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>
1

>  <PUBCHEM_CONFORMER_ID>
00002FEA00000001

>  <PUBCHEM_MMFF94_ENERGY>
1.4668

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18272647956634475657
16714656 1 18337394945272480396
20096714 4 18411138021742167346
21040471 1 18410856568261392166
23552423 10 18260831548663700350
29004967 10 17895485730138126153

>  <PUBCHEM_SHAPE_MULTIPOLES>
138.19
2.82
1.31
0.6
0
0.35
0
-1.18
0
0
0
0
0.01
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
280.705

>  <PUBCHEM_SHAPE_VOLUME>
83.2

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
