23577
  -OEChem-05072419123D

 15 14  0     0  0  0  0  0  0999 V2000
    1.0055    0.0002    0.0001 N   0  3  0  0  0  0  0  0  0  0  0  0
   -0.4291    0.0000    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9146    0.2090   -1.4345 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9147   -1.3469    0.5362 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9149    1.1378    0.8982 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1677    0.0000    0.0000 C   0  5  0  0  0  0  0  0  0  0  0  0
   -0.5493   -0.5860   -2.0946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088    0.2166   -1.4876 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5495    1.1594   -1.8402 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5496   -1.5210    1.5548 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5494   -2.1735   -0.0839 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0088   -1.3967    0.5559 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498    2.1070    0.5396 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0090    1.1797    0.9313 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5498    1.0142    1.9242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  6  3  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  5 15  1  0  0  0  0
M  CHG  2   1   1   6  -1
M  END
> <PUBCHEM_COMPOUND_CID>
23577

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 0.1
2 0.27
6 -0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
4 2 3 4 5 hydrophobe

> <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>
00005C1900000001

> <PUBCHEM_MMFF94_ENERGY>
6.9675

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 17700703852200793888
24536 1 18413105065640846192
29004967 10 17343478270949826983
5943 1 12655698355725592967

> <PUBCHEM_SHAPE_MULTIPOLES>
118.5
2.02
1.15
1.15
1.63
0.29
0.27
0
0
-0.49
-0.27
-0.49
-0.29
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
211.748

> <PUBCHEM_SHAPE_VOLUME>
78.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$