54275424
  -OEChem-04162418513D

 10  9  0     0  0  0  0  0  0999 V2000
   -2.5788    0.3098   -0.0016 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.1199   -0.5113   -0.0039 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4093    0.3564   -0.0056 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0154    0.3456    0.0072 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2740   -0.5005    0.0039 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0009    0.9994   -0.8733 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0042    0.9851    0.8980 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3042   -1.1473   -0.8792 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3130   -1.1410    0.8913 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1965   -0.2145   -0.0074 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3 10  1  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
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
54275424

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.06
10 0.4
2 -0.22
3 -0.68
4 0.28
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 3 acceptor
1 3 donor

> <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>
033C2D6000000003

> <PUBCHEM_MMFF94_ENERGY>
2.7563

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9223229645804024513
14390081 3 18273210915235808409
16714656 1 18412263926181419157
20096714 4 18410575123381166064
29004967 10 16515689922355893169
5460574 1 9223231849364879457

> <PUBCHEM_SHAPE_MULTIPOLES>
93.03
3.65
0.75
0.59
0.67
0.01
0
-0.45
-0.01
-0.02
0
0.05
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
148.778

> <PUBCHEM_SHAPE_VOLUME>
66.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$