447466
  -OEChem-07222402303D

 11 10  0     0  0  0  0  0  0999 V2000
   -2.3537    0.2370    0.0004 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.1359   -0.3976    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5002    0.2099    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0089    0.3239   -0.0005 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2913   -0.3731   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0939   -1.4838    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0526   -0.1152   -0.8867 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0524   -0.1143    0.8875 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4672    1.3041   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0090    1.4073   -0.0010 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2553   -1.4754    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  2  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  3  9  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  5 11  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
447466

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.57
10 0.15
11 0.06
2 -0.29
3 0.14
4 -0.14
5 0.5
6 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 1 acceptor
1 3 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
5

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
0006D3EA00000001

> <PUBCHEM_MMFF94_ENERGY>
0.8305

> <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

> <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295288343680228512
14390081 3 18273210923925976288
16714656 1 18412263938828866308
20096714 4 18339642342749981384
29004967 10 16588027896248803832
5460574 1 9295291642183443842

> <PUBCHEM_SHAPE_MULTIPOLES>
97.03
3.37
0.7
0.6
0.16
0.02
0
-0.26
0
0.03
0
0.05
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
170.163

> <PUBCHEM_SHAPE_VOLUME>
63.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
