6386
 OpenBabel05082101303D

 15 14  0  0  0  0  0  0  0  0999 V2000
    0.0001    0.0886    1.4263 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0001   -0.0042    0.0012 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2740   -0.7243   -0.4388 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0316    1.4186   -0.5526 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2423   -0.7788   -0.4361 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1666   -0.1866   -0.0991 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3246   -0.8252   -1.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3276   -1.7245    0.0059 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9155    1.9576   -0.1927 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8390    1.9921   -0.2141 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0439    1.4248   -1.6474 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2468   -1.7838    0.0007 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2975   -0.8731   -1.5255 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1543   -0.2842   -0.0826 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7978    0.5741    1.6975 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6386

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
15 0.4
2 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
4 2 3 4 5 hydrophobe

>  <PUBCHEM_HEAVY_ATOM_COUNT>
5

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
000018F200000001

>  <PUBCHEM_MMFF94_ENERGY>
8.0669

>  <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

>  <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 9405031127561521575
21015797 1 16608521968230149127
5943 1 11462338020108140573

>  <PUBCHEM_SHAPE_MULTIPOLES>
97.03
1.27
1.27
1.04
0.04
0.46
-0.4
-0.49
0.28
-0.04
0.3
0
0.02
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
167.995

>  <PUBCHEM_SHAPE_VOLUME>
66.7

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
