14502
  -OEChem-05042412273D

 19 19  0     0  0  0  0  0  0999 V2000
    1.8549    0.0004   -0.0386 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0579    1.2648    0.2860 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0586   -1.2646    0.2858 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3058    1.2710   -0.4061 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3054   -1.2713   -0.4059 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0590   -0.0001   -0.1128 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3012   -0.0002    0.3916 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1218    0.0006   -1.1026 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7933    0.0006    0.5273 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6296    2.1481   -0.0207 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9189    1.3364    1.3724 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9199   -1.3366    1.3721 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6307   -2.1475   -0.0214 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1675    1.3585   -1.4910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8697    2.1548   -0.0854 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8689   -2.1551   -0.0847 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1674   -1.3590   -1.4907 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8235   -0.9271    0.6035 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8238    0.9266    0.6032 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  6  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
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
14502

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
18 0.15
19 0.15
4 0.14
5 0.14
6 -0.28
7 -0.3

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 6 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>
000038A600000001

> <PUBCHEM_MMFF94_ENERGY>
0.7721

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410863161321008830
18185500 45 18340197608827555654
20096714 4 18341613775535498594
21040471 1 18195247942997512796
23552423 10 17827650149219228558
29004967 10 18113905956863236081

> <PUBCHEM_SHAPE_MULTIPOLES>
144.06
2.37
1.54
0.71
0.67
0
0
0
0.34
-0.34
-0.06
0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
276.746

> <PUBCHEM_SHAPE_VOLUME>
86.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$