300
  -OEChem-06042102283D

  8  7  0     0  0  0  0  0  0999 V2000
    2.1127   -0.0728   -0.0122 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.7416    0.5710   -0.0128 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4416   -1.2930    0.0044 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6183    0.8683    0.0144 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5478   -0.0735    0.0062 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5929    1.5017   -0.8752 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6036    1.4721    0.9246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4959   -0.0559   -0.0242 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  8  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  END
> <PUBCHEM_COMPOUND_CID>
300

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.29
2 -0.65
3 -0.57
4 0.35
5 0.66
8 0.5

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 3 acceptor
3 2 3 5 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>
0000012C00000001

> <PUBCHEM_MMFF94_ENERGY>
3.1072

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.281

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9222964663834091840
16714656 1 18334861584672461364
20096714 4 18408604768505885112
21015797 1 9004474106671343857
21040471 1 18410575054693370304
5460574 1 9223231845027850564
5943 1 13073928114771608811

> <PUBCHEM_SHAPE_MULTIPOLES>
93.03
2.29
1.07
0.59
0.72
0.18
0
-0.14
0.02
-0.13
0
0.07
-0.01
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
158.321

> <PUBCHEM_SHAPE_VOLUME>
63.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
