87
  -OEChem-04252421283D

 15 14  0     1  0  0  0  0  0999 V2000
   -1.8799    1.1084    0.4095 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8701    0.3634    0.8530 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8752    1.0230   -1.0761 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2302   -0.6469    0.3184 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5962   -0.1597   -0.1707 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0904   -2.0181   -0.2666 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8708    0.3299   -0.0674 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2542   -0.7000    1.4142 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3925   -0.8555    0.1133 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6167   -0.0414   -1.2591 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.0627   -2.3756    0.0895 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6672   -2.7534    0.0231 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1345   -1.9838   -1.3609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8942    0.9923    1.3748 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5755    0.9976    0.6032 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 14  1  0  0  0  0
  2  7  1  0  0  0  0
  2 15  1  0  0  0  0
  3  7  2  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
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
87

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
6
10
7
5
3
1
8
9
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.68
14 0.4
15 0.5
2 -0.65
3 -0.57
4 0.06
5 0.28
7 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 3 acceptor
1 6 hydrophobe
3 2 3 7 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000005700000006

> <PUBCHEM_MMFF94_ENERGY>
6.4101

> <PUBCHEM_FEATURE_SELFOVERLAP>
30.505

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17762648451776852663
18185500 45 17539966595170412582
20096714 4 18114753744705359389
21040471 1 18412269462193810027
24536 1 18187939347790152697
29004967 10 17612333860735234699
5943 1 13600699179188775846

> <PUBCHEM_SHAPE_MULTIPOLES>
126.45
2.03
1.59
0.85
0.25
0.85
-0.08
-0.8
0.33
0.16
-0.17
-0.24
-0.14
-0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
231.829

> <PUBCHEM_SHAPE_VOLUME>
80.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$