12363
  -OEChem-04242402413D

 19 19  0     0  0  0  0  0  0999 V2000
   -1.7252    0.0026    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9166    1.1873   -0.5206 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9204   -1.1850    0.5203 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2994    1.5540    0.3280 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.2947   -1.5548   -0.3278 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4851    0.6476    0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4830   -0.6518   -0.1656 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3862    0.3457    0.8062 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3878   -0.3381   -0.8056 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5856    2.0556   -0.5748 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6015    0.9895   -1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5921   -2.0512    0.5739 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6050   -0.9886    1.5535 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0326    1.6293    1.3883 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6204    2.5568    0.0171 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0278   -1.6295   -1.3881 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6129   -2.5585   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4546    1.1250    0.2973 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4510   -1.1322   -0.2976 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
  1  8  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
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5 16  1  0  0  0  0
  5 17  1  0  0  0  0
  6  7  2  0  0  0  0
  6 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12363

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
18 0.15
19 0.15
4 0.14
5 0.14
6 -0.29
7 -0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
7 1 2 3 4 5 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>
1

> <PUBCHEM_CONFORMER_ID>
0000304B00000001

> <PUBCHEM_MMFF94_ENERGY>
3.811

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18121229924296553780
18185500 45 15887427522298155189
20096714 4 17908429404279496226
21040471 1 18339078323180930792
29004967 10 18342460313573677097

> <PUBCHEM_SHAPE_MULTIPOLES>
144.06
1.94
1.83
0.73
0.01
0
0
0
0
-0.01
0
0.05
0
0.25

> <PUBCHEM_SHAPE_SELFOVERLAP>
273.681

> <PUBCHEM_SHAPE_VOLUME>
86

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$