256071
 OpenBabel05082101313D

 15 15  0  0  0  0  0  0  0  0999 V2000
    3.0501   -0.5452    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.2474   -0.9588    0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.4503    0.3778    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8697    0.8381   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5685    1.3170    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8798    0.8548   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1289   -0.5132   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0403   -1.3706    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0623    1.4453   -0.8906 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0636    1.4492    0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3617    2.3819    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7062    1.5592   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1429   -0.8962   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1806   -2.4465    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6787   -1.0664    1.1787 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 15  1  0  0  0  0
  2  3  1  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7  8  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
256071

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
3
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
13
1 -0.41
11 0.15
12 0.15
13 0.15
14 0.15
15 0.18
2 -0.62
3 0.17
4 0.37
5 -0.15
6 -0.15
7 -0.15
8 0.16

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
2
1 2 acceptor
6 2 3 5 6 7 8 rings

>  <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>
0003E84700000003

>  <PUBCHEM_MMFF94_ENERGY>
19.6958

>  <PUBCHEM_FEATURE_SELFOVERLAP>
10.148

>  <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410855455970604384
16714656 1 18409450284267909581
20645464 45 17988348335089743714
21040471 1 18338797818988245765
23552423 10 18188209917834349302
29004967 10 18191872433741863656
369184 2 15195565688987413214
5084963 1 18411699889406164600

>  <PUBCHEM_SHAPE_MULTIPOLES>
163.5
3.67
1.44
0.62
2.39
0.05
0
0.43
0
-0.32
0
0.03
0
0

>  <PUBCHEM_SHAPE_SELFOVERLAP>
322.429

>  <PUBCHEM_SHAPE_VOLUME>
99.8

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
