101863
  -OEChem-04262418043D

 13 12  0     0  0  0  0  0  0999 V2000
    1.4432   -1.2881    1.1076 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    0.0869   -0.5307   -0.1598 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.7931    0.7652   -0.8243 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0606    0.0656    0.8137 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3858   -1.5606   -1.1449 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2888    1.8194   -0.0173 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1655    0.7292    0.2250 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4264    2.7028   -0.6460 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2549    1.5362    0.4072 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5881    2.0641    0.7845 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7075    0.0403   -0.4279 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243    1.5942   -0.3493 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8344    1.0695    1.0192 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  6  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 10  1  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
101863

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
7
1 -0.32
2 1.56
3 -0.55
4 -0.55
5 -0.7
6 0.28
7 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 5 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00018DE700000001

> <PUBCHEM_MMFF94_ENERGY>
9.8898

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 8714903670600551729
20096714 4 18268166394531689109
21040471 1 18199484326966203021
23552449 11 18189059707189190161
24536 1 17984161287342044761
5943 1 11341181562612545150

> <PUBCHEM_SHAPE_MULTIPOLES>
132.17
2.17
1.85
1.1
0.99
0.95
0.09
-0.26
-0.83
-0.78
0.29
-0.13
-0.35
-0.29

> <PUBCHEM_SHAPE_SELFOVERLAP>
213.366

> <PUBCHEM_SHAPE_VOLUME>
94.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$