588
  -OEChem-06042102283D

 15 15  0     0  0  0  0  0  0999 V2000
    2.6218    0.0716    0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7872    0.6308   -0.0016 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6221   -1.1243   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7305   -1.5409    0.0006 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.5104    1.2664   -0.0009 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6318   -0.7331   -0.0007 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984    0.0280   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0031    1.4013    0.0017 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6787    1.8511    0.9067 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6798    1.8511   -0.9083 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6053    1.1712   -0.8828 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7932    2.4760   -0.0054 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5943    1.1803    0.8958 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6724   -1.1659    0.0015 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6369   -2.5508    0.0021 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  2  8  1  0  0  0  0
  3  6  2  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  7  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  8 11  1  0  0  0  0
  8 12  1  0  0  0  0
  8 13  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
588

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.57
14 0.4
15 0.4
2 -0.79
3 -0.66
4 -0.85
5 0.43
6 0.55
7 0.72
8 0.37

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.4

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 3 donor
1 4 donor
5 2 3 5 6 7 rings

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000024C00000001

> <PUBCHEM_MMFF94_ENERGY>
21.0703

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.331

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18337395937367838164
20096714 4 18338517413368617104
21040471 1 18266740181874011844
23552423 10 18260554411567074382
29004967 10 17830455346741406355

> <PUBCHEM_SHAPE_MULTIPOLES>
143.82
2.66
1.59
0.57
0.65
0.16
0
-0.37
0
-0.81
0
-0.01
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
290.91

> <PUBCHEM_SHAPE_VOLUME>
87.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
