6395
  -OEChem-04252404543D

  9  8  0     0  0  0  0  0  0999 V2000
    0.1511    0.0012    0.0816 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.0190   -0.0035   -1.5428 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7217   -1.2585    0.5118 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6953    1.2747    0.5058 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5871   -0.0138    0.4436 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0458    0.8782    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0284   -0.9195    0.0237 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7074   -0.0087    1.5289 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2922   -0.8503   -1.9411 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  5  1  0  0  0  0
  2  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6395

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 1.38
2 -0.68
3 -0.65
4 -0.65
5 0.11
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 2 acceptor
1 3 acceptor
1 4 acceptor
4 1 2 3 4 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <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>
000018FB00000001

> <PUBCHEM_MMFF94_ENERGY>
3.5637

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.351

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 8890380074343344553
20096714 4 11856181174138843819
21015797 1 13366203323423705307
5943 1 13291602580470823177

> <PUBCHEM_SHAPE_MULTIPOLES>
89.14
1.33
1.11
1.09
0.83
0
-0.5
0
0.14
-0.34
0.33
-0.2
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
146.718

> <PUBCHEM_SHAPE_VOLUME>
62.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$