75727
  -OEChem-10091910113D

 14 14  0     0  0  0  0  0  0999 V2000
   -2.8063   -0.3490   -0.0421 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.1451   -1.0489   -0.2882 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8854    1.1658   -0.0411 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2140    0.3323   -0.4302 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4006   -1.0289    0.3906 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055    0.2829   -0.0283 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4163    0.6458    0.4394 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4330    0.5222   -1.4873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0055   -1.8953    0.1123 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2031   -1.0550    1.4678 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7770    0.6440    0.6560 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4132    0.2339   -1.0439 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6957    1.7012    0.3643 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2069    0.4285    1.4918 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5  9  1  0  0  0  0
  5 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
M  END
> <PUBCHEM_COMPOUND_CID>
75727

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.29
2 -0.56
3 -0.56
4 0.56
5 0.28
6 0.28
7 0.29

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
5 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>
000127CF00000001

> <PUBCHEM_MMFF94_ENERGY>
11.5489

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.264

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 18341614849446186088
21040471 1 18338800142607569060
24536 1 17702383940443727333
29004967 10 17967536761328869193
5460574 1 9223232944539400389

> <PUBCHEM_SHAPE_MULTIPOLES>
134.19
3.23
1.14
0.69
1.82
0.06
0.02
0.31
0.14
-0.26
0.03
0.05
0.01
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
249.629

> <PUBCHEM_SHAPE_VOLUME>
86.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$