7855
  -OEChem-04242405553D

  7  6  0     0  0  0  0  0  0999 V2000
   -1.7665   -0.2148    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7119    0.5015    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7057   -0.3917    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6511    0.1050    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9400    1.5621    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7387   -0.0602    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5184   -1.4606    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  3  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7855

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.56
2 -0.09
3 -0.3
4 0.49
5 0.15
6 0.15
7 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 3 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
00001EAF00000001

> <PUBCHEM_MMFF94_ENERGY>
0.9546

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 18338799017262820964
20096714 4 8934991577550664382
21015797 1 18053379078736370868
5460574 1 18410856546754887685

> <PUBCHEM_SHAPE_MULTIPOLES>
77.34
2.23
0.71
0.6
0.19
0.03
0
-0.38
0
-0.11
0
-0.04
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
134.624

> <PUBCHEM_SHAPE_VOLUME>
49.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$