8065
 OpenBabel05082101303D

 14 13  0  0  0  0  0  0  0  0999 V2000
   -2.6288    0.7738   -0.1319 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.6287    0.7739    0.1318 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5731   -0.3844   -0.3479 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.5732   -0.3843    0.3480 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9269   -0.3894    0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9269   -0.3896   -0.2834 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5380   -0.3884   -1.4345 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5380   -0.3883    1.4346 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8753   -0.3830    1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4928   -1.2729   -0.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8754   -0.3832   -1.3764 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4929   -1.2730    0.0278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7428    0.7239   -1.0966 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7428    0.7240    1.0965 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1 13  1  0  0  0  0
  2  6  1  0  0  0  0
  2 14  1  0  0  0  0
  3  4  2  3  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  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
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
8065

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
1
3

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
10
1 -0.68
13 0.4
14 0.4
2 -0.68
3 -0.29
4 -0.29
5 0.42
6 0.42
7 0.15
8 0.15

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor

>  <PUBCHEM_HEAVY_ATOM_COUNT>
6

>  <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

>  <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

>  <PUBCHEM_BOND_UDEF_STEREO_COUNT>
1

>  <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

>  <PUBCHEM_COMPONENT_COUNT>
1

>  <PUBCHEM_CACTVS_TAUTO_COUNT>
1

>  <PUBCHEM_CONFORMER_ID>
00001F8100000001

>  <PUBCHEM_MMFF94_ENERGY>
2.2606

>  <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

>  <PUBCHEM_SHAPE_FINGERPRINT>
14390081 3 18411698789942048505
16714656 1 17346882255933334337
20096714 4 18411136956716917450
29004967 10 11241971485992723382
5460574 1 8502658099276632683

>  <PUBCHEM_SHAPE_MULTIPOLES>
111.74
3.89
0.85
0.66
0
0.06
0
1.07
0
0
0
0
-0.04
0.13

>  <PUBCHEM_SHAPE_SELFOVERLAP>
195.78

>  <PUBCHEM_SHAPE_VOLUME>
73.6

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
