56620823
  -OEChem-04242405503D

  9  8  0     1  0  0  0  0  0999 V2000
   -1.8876   -0.0893    0.0093 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5950    0.7195    0.0073 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.5453   -1.3018   -0.0031 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7520    0.7524   -0.0115 C   0  0  2  0  0  0  0  0  0  0  0  0
    0.4993   -0.0808   -0.0021 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7705    1.3885    0.8778 H   1  0  0  0  0  0  0  0  0  0  0  0
   -0.7777    1.3566   -0.9225 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6715    0.4859    0.0020 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4274    0.2005    0.0133 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  5  1  0  0  0  0
  2  9  1  0  0  0  0
  3  5  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  7  1  0  0  0  0
M  ISO  1   6   2
M  END
> <PUBCHEM_COMPOUND_CID>
56620823

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.68
2 -0.65
3 -0.57
4 0.34
5 0.66
8 0.4
9 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
3 2 3 5 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
1

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
035FF71700000001

> <PUBCHEM_MMFF94_ENERGY>
1.2117

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.434

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9221497915037892999
20096714 4 18412826910347028600
21015797 1 8862643708031881288
5943 1 14247569366258591166

> <PUBCHEM_SHAPE_MULTIPOLES>
85.29
1.86
1.07
0.55
0.49
0.2
0
-0.2
0.01
-0.24
0
0.01
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
151.968

> <PUBCHEM_SHAPE_VOLUME>
55.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$