6113
  -OEChem-05072417433D

 15 14  0     0  0  0  0  0  0999 V2000
    0.9539   -0.1457    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5666    0.4521    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2143   -0.7972   -1.2675 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2146   -0.7982    1.2670 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6569   -0.4566   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7927    1.4183    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9520    0.3273    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035   -1.0910   -0.8910 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6035   -1.0915    0.8904 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8678    1.2270    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5118    1.9708   -0.8982 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5120    1.9700    0.8995 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8153   -0.3439   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0094    0.9768    0.8799 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0093    0.9773   -0.8793 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  2  0  0  0  0
  1  4  2  0  0  0  0
  1  6  1  0  0  0  0
  2  5  1  0  0  0  0
  5  7  1  0  0  0  0
  5  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>
6113

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
7
3
2
5
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 1.38
2 -0.46
3 -0.65
4 -0.65
5 0.28
6 0.11

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 4 acceptor

> <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>
000017E100000001

> <PUBCHEM_MMFF94_ENERGY>
1.5795

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.165

> <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18410855512042692505
20096714 4 18267583683507539960
21040471 1 18266178529121935776
23552449 11 18262226746829413019
24536 1 18131630062991613841
29004967 10 17917718993286201907
5460574 1 9223236247659381857
5943 1 9003440746504374722

> <PUBCHEM_SHAPE_MULTIPOLES>
130.3
3.45
1.12
0.95
2.81
0.23
0
0.76
0
-0.59
0
-0.43
-0.31
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
221.223

> <PUBCHEM_SHAPE_VOLUME>
88.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$