28188
  -OEChem-10091915433D

 10  9  0     0  0  0  0  0  0999 V2000
    1.1178    1.1568    1.4801 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.4915    1.0437   -1.3956 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    2.0626   -1.2979    0.2699 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -3.0379    0.1615    0.2982 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.7268   -1.5455   -0.1621 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0118    0.1135    0.0389 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4270   -0.3484   -0.1606 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4920    0.7163   -0.3690 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2407    1.6513    0.1329 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6169    0.8978   -1.4396 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  2  6  1  0  0  0  0
  3  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  2  0  0  0  0
  6  7  1  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
28188

> <PUBCHEM_CONFORMER_RMSD>
0.4

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

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.29
2 -0.29
3 -0.29
4 -0.29
5 -0.57
6 0.93
7 0.45
8 0.35

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
1
1 5 acceptor

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <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>
00006E1C00000001

> <PUBCHEM_MMFF94_ENERGY>
11.0031

> <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

> <PUBCHEM_SHAPE_FINGERPRINT>
12932764 1 18202286931150969141
137420 1 15947441212305575476
20653085 51 17536627297111597204
21040471 1 18339359768277356847
23552423 10 18186800322199912135
24536 1 17896586461383665766
29004967 10 17604151402722993266
5084963 1 18261672584632273825
5943 1 13701180734022198424

> <PUBCHEM_SHAPE_MULTIPOLES>
166.25
3.39
1.47
1.23
2.6
0.28
0.15
0.16
0.19
-0.62
-0.01
-0.65
-0.61
-0.12

> <PUBCHEM_SHAPE_SELFOVERLAP>
278.757

> <PUBCHEM_SHAPE_VOLUME>
114.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$