34
  -OEChem-04242401123D

  9  8  0     0  0  0  0  0  0999 V2000
   -1.6622    0.5667   -0.1219 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.3738    0.6995    0.1657 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8258   -0.5131   -0.3329 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5375   -0.7531    0.2891 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5099   -1.3263   -0.0725 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7689   -0.4512   -1.4246 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9717   -1.6917   -0.0656 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4679   -0.7788    1.3804 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7543    1.4140   -0.0609 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  9  1  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
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
34

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.29
2 -0.68
3 0.28
4 0.29
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
1 2 donor

> <PUBCHEM_HEAVY_ATOM_COUNT>
4

> <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>
0000002200000001

> <PUBCHEM_MMFF94_ENERGY>
0.3991

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 7996240622787356382
20096714 4 18411138000420376617
21015797 1 9510646374777266574
5943 1 15825813811192396727

> <PUBCHEM_SHAPE_MULTIPOLES>
78.32
2
0.99
0.66
0.44
0.02
-0.02
-0.53
-0.07
-0.05
0.05
0.02
0.03
0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
120.444

> <PUBCHEM_SHAPE_VOLUME>
57.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$