6425
 OpenBabel05082101303D

 22 21  0  0  0  0  0  0  0  0999 V2000
    1.1963   -0.7733    1.1431 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1964    0.7737    1.1429 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7814   -0.0206   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7813    0.0205   -0.0086 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3539   -0.7455   -1.2374 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4257    1.3681    0.1029 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3540    0.7451   -1.2377 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4257   -1.3681    0.1034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9898   -1.7757   -1.3028 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1176   -0.2263   -2.1706 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4458   -0.8218   -1.1664 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1715    2.0144   -0.7417 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1428    1.8709    1.0337 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5189    1.2830    0.1376 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1401    0.2107   -2.1679 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4432    0.8403   -1.1498 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9745    1.7678   -1.3253 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0912   -1.8921    1.0052 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5148   -1.2790    0.1963 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2121   -1.9952   -0.7669 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1683   -0.8026    1.1522 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0419    1.7174    0.9693 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 21  1  0  0  0  0
  2  4  1  0  0  0  0
  2 22  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  6  1  0  0  0  0
  4  7  1  0  0  0  0
  4  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
6425

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
2 -0.68
21 0.4
22 0.4
3 0.28
4 0.28

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
6
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
3 3 5 6 hydrophobe
3 4 7 8 hydrophobe

>  <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>
1

>  <PUBCHEM_CONFORMER_ID>
0000191900000003

>  <PUBCHEM_MMFF94_ENERGY>
24.6413

>  <PUBCHEM_FEATURE_SELFOVERLAP>
30.482

>  <PUBCHEM_SHAPE_FINGERPRINT>
21040471 1 17604697859849062749
24536 1 18131348596346335964
29004967 10 17700989987137879771
5084963 1 18118964943281192404
5943 1 17118540160980898974

>  <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.08
1.35
1.25
0
0
0.14
0
0.1
0
0
0
0
0.21

>  <PUBCHEM_SHAPE_SELFOVERLAP>
282.608

>  <PUBCHEM_SHAPE_VOLUME>
98.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
