2707
  -OEChem-04252406023D

 10  9  0     0  0  0  0  0  0999 V2000
   -1.4160   -1.4673    0.5720 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -0.6398    0.0461   -1.7913 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   -1.4294    1.4355    0.6414 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    1.5921    1.1591    0.0460 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.5653   -1.1753    0.0442 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8923   -0.0006    0.4897 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5645    0.0025   -0.0022 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9196    0.0001    1.5859 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2550    1.3897   -0.8361 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2752   -1.3587    0.6827 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  2  7  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4  9  1  0  0  0  0
  5  6  1  0  0  0  0
  5 10  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
2707

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.29
10 0.4
2 -0.29
3 -0.29
4 -0.68
5 -0.68
6 0.56
7 0.87
9 0.4

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 4 acceptor
1 4 donor
1 5 acceptor
1 5 donor

> <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>
00000A9300000001

> <PUBCHEM_MMFF94_ENERGY>
1.7077

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.384

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 15430325766623903669
20096714 4 18269558234460517224
21040471 1 18267310824119154809
24536 1 18338497699558282504
29004967 10 18050287264961026603
5084963 1 17914047599628799417
5943 1 17315950850834636893

> <PUBCHEM_SHAPE_MULTIPOLES>
137.93
2
1.58
1.29
0.48
0.04
0.86
-0.01
-0.4
-0.41
-0.43
-0.38
-0.04
-0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
227.698

> <PUBCHEM_SHAPE_VOLUME>
95.7

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$