1032
  -OEChem-04182421443D

 11 10  0     0  0  0  0  0  0999 V2000
   -1.6213   -0.7156    0.0046 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5700    1.3033   -0.0019 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7276   -0.7599   -0.0070 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9862    0.0899    0.0054 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5226    0.0823   -0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7203   -1.3855   -0.9056 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7165   -1.4038    0.8788 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8762   -0.5468    0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0288    0.7425   -0.8730 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0227    0.7256    0.8964 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4520   -0.1939    0.0083 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 11  1  0  0  0  0
  2  5  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
1032

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.65
11 0.5
2 -0.57
3 0.06
5 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 4 hydrophobe
3 1 2 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>
0000040800000001

> <PUBCHEM_MMFF94_ENERGY>
-0.0806

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.354

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295300434071260483
16714656 1 18342745160358307902
20096714 4 18049726213446375384
21015797 1 9655278346218760395
21040471 1 17978509728523723532
29004967 10 18335709402484410451
5460574 1 9223238446587737346
5943 1 10829148021388883773

> <PUBCHEM_SHAPE_MULTIPOLES>
91.16
2.11
1.07
0.58
0.62
0.2
0
-0.17
0.01
-0.23
0
0.05
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
160.194

> <PUBCHEM_SHAPE_VOLUME>
60.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$