447466
 OpenBabel05082101313D

 11 10  0  0  0  0  0  0  0  0999 V2000
   -1.8704   -0.6858   -0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.8840   -0.3192    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3692   -0.1620   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0345    0.7146   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4173    0.4525    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5207   -1.3435    0.0008 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7945   -0.6415   -0.8871 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7947   -0.6406    0.8873 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6750    0.8891   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3639    1.7463   -0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0559    1.3503    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>
0006D3EA00000002

>  <PUBCHEM_MMFF94_ENERGY>
3.1373

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
139733 1 9295289443197163521
16714656 1 18412547604349765158
20096714 4 18409168805265406356
29004967 10 17561084696156933434
5460574 1 9295289439113121344

>  <PUBCHEM_SHAPE_MULTIPOLES>
97.03
2.9
0.84
0.6
0.76
0.03
0
-0.44
0
-0.18
0
0.04
0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
171.072

>  <PUBCHEM_SHAPE_VOLUME>
63.3

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
