10442
  -OEChem-04252410403D

 13 12  0     0  0  0  0  0  0999 V2000
    2.3970    0.3414    0.0052 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4038    0.3366    0.0061 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0043    0.3406   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2616   -0.5130    0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2590   -0.5057   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0080    1.0223    0.8490 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0058    1.0020   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2974   -1.1431    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3089   -1.1513   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2996   -1.1513    0.8823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3108   -1.1393   -0.8917 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1837   -0.2299    0.0129 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3609    0.8827    0.8096 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 12  1  0  0  0  0
  2  5  1  0  0  0  0
  2 13  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
  3  7  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10442

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
6
5
4
2
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
12 0.4
13 0.4
2 -0.68
4 0.28
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 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>
000028CA00000001

> <PUBCHEM_MMFF94_ENERGY>
1.3923

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295288339353573735
14390081 3 18201716279751779400
16714656 1 18412265034103562037
20096714 4 18410855490208776616
29004967 10 16443068283153132200
5460574 1 9295291642283664131

> <PUBCHEM_SHAPE_MULTIPOLES>
91.16
3.15
0.76
0.58
0.02
0.06
0
-0.36
0.01
0
0
0
0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
152.307

> <PUBCHEM_SHAPE_VOLUME>
62.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$