641256
  -OEChem-10091915393D

 17 16  0     0  0  0  0  0  0999 V2000
    3.3845   -0.6358    0.2497 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.2255    0.0368   -0.4598 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0852    0.3292    0.1831 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5719    0.5009   -0.0068 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2132   -0.1197   -0.2662 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3532    0.1728    0.3769 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.7007   -0.2842   -0.0768 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1989   -0.5641   -1.3662 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1197    0.9323    1.0869 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5285    1.1125    0.9000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0475    1.0913   -0.7955 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2476   -0.7221   -1.1705 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3291    0.7746    1.2823 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6503   -0.8833   -0.9915 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1699   -0.8915    0.7032 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3415    0.5813   -0.2710 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9810   -1.1273    0.9858 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 17  1  0  0  0  0
  2  3  2  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  2  0  0  0  0
  5 12  1  0  0  0  0
  6  7  1  0  0  0  0
  6 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
641256

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
5
6
7
4
3
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
12
1 -0.68
12 0.15
13 0.15
17 0.4
2 -0.29
3 -0.15
4 0.42
5 -0.15
6 -0.29
7 0.14
8 0.15
9 0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
1 7 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
0009C8E800000001

> <PUBCHEM_MMFF94_ENERGY>
2.2856

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 11600007647984386987
14325111 11 18408887351657842247
14390081 3 13398633835491608963
21293036 1 12829494744218699406
5460574 1 14706926259009963501

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
6.1
0.72
0.68
0.64
0.01
0.02
-0.75
-0.48
-0.13
-0.02
-0.01
0
-0.14

> <PUBCHEM_SHAPE_SELFOVERLAP>
247.877

> <PUBCHEM_SHAPE_VOLUME>
89.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$