65582
  -OEChem-04242419543D

  6  5  0     0  0  0  0  0  0999 V2000
    2.0466    0.4611    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009   -1.6286    0.0001 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.8328    0.2360   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5971    0.8871    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3842    0.0443   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4496    0.9874    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  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  5  2  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
65582

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.21
2 -0.21
3 -0.34
4 -0.51
5 0.87
6 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 anion
1 4 acceptor

> <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>
2

> <PUBCHEM_CONFORMER_ID>
0001002E00000001

> <PUBCHEM_MMFF94_ENERGY>
8.4561

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9292249289499464834
16714656 1 18337397144300913252
20096714 4 18410292501880360920
21015797 1 8933841483908271145
21040471 1 18410575097759022852
5460574 1 9223236243106120608
5943 1 12699059696942819494

> <PUBCHEM_SHAPE_MULTIPOLES>
95.79
2.16
1.39
0.6
0.6
0.7
0
-0.6
0
-0.29
0
0.06
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
154.914

> <PUBCHEM_SHAPE_VOLUME>
66.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$