261
  -OEChem-04232403383D

 13 12  0     0  0  0  0  0  0999 V2000
    1.9015   -0.6791   -0.0023 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9138   -0.4607   -0.0051 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0353    0.7848   -0.0105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3904   -0.1013    0.0069 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4380    0.4562    0.0110 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6968   -1.0749   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6849   -1.0768    0.8727 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2273    1.3866   -0.9052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2454    1.4036    0.8687 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6582    0.4863   -0.8770 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0017   -1.0092    0.0092 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6451    0.4818    0.8977 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1090    1.3323    0.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  6  1  0  0  0  0
  2  7  1  0  0  0  0
  3  5  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
261

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
2
7
9
4
5
8
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
4
1 -0.57
13 0.06
3 0.06
5 0.45

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 4 hydrophobe

> <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>
0000010500000001

> <PUBCHEM_MMFF94_ENERGY>
-1.6952

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295289443213000772
16714656 1 18040715848837569709
20096714 4 18339926042461748593
29004967 10 18260832630467769488
5460574 1 9295296036093249697

> <PUBCHEM_SHAPE_MULTIPOLES>
97.03
2.96
0.88
0.6
0.73
0.04
0
-0.4
-0.01
-0.17
0
0.04
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
164.937

> <PUBCHEM_SHAPE_VOLUME>
65.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$