643460
  -OEChem-05042419483D

 16 15  0     0  0  0  0  0  0999 V2000
    3.1307   -0.8944   -0.0011 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4173    1.2726   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5813   -0.3496    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6893    0.4061   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2452    0.2043    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0738   -0.1541   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8549   -0.5603    0.0010 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1867    0.0754    0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6721   -1.4330    0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6092    1.4906   -0.0011 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1634    1.2884   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.0793   -1.2486    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6146    0.1903    0.8865 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.6143    0.1891   -0.8877 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8005   -1.6442    0.0019 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0389   -0.5232   -0.0023 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 16  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  6  1  0  0  0  0
  4 10  1  0  0  0  0
  5  7  2  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
643460

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
3
2
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.65
10 0.15
11 0.15
15 0.15
16 0.5
2 -0.57
3 -0.15
4 -0.29
5 -0.15
6 0.14
7 -0.14
8 0.71
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 6 hydrophobe
3 1 2 8 anion

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
2

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0009D18400000001

> <PUBCHEM_MMFF94_ENERGY>
7.5821

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.353

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 8142084264917423959
12932764 1 17385713703828303963
14325111 11 18410574002674257155
14390081 3 18408039615445295985
3248919 1 17274831250438645975
5460574 1 9295288344007243651

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
6.35
0.92
0.59
2.98
0.11
0
-0.14
0
-0.55
0
0.07
-0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
286.373

> <PUBCHEM_SHAPE_VOLUME>
95.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$