11574
 OpenBabel05082101303D

 19 19  0  0  0  0  0  0  0  0999 V2000
    1.1718    1.2237    0.2914 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8450    0.0080   -0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3108    1.2918   -0.0848 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1599   -1.2861    0.1052 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0148   -0.0404   -0.0103 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3377   -1.1974    0.0914 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5135    0.0003   -0.0586 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6762    2.1417   -0.0307 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2712    1.1725    1.3832 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9046   -0.0221   -0.0566 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8046    0.0929   -1.4278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4087    1.6781   -1.1070 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8031    2.0119    0.5797 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4806   -1.5491    1.1203 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.4818   -2.1005   -0.5537 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8794   -2.1369    0.1631 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9556   -1.0006   -0.0169 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8497    0.4749   -0.9862 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9056    0.5737    0.7876 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  3  1  0  0  0  0
  1  8  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 10  1  0  0  0  0
  2 11  1  0  0  0  0
  3  5  1  0  0  0  0
  3 12  1  0  0  0  0
  3 13  1  0  0  0  0
  4  6  1  0  0  0  0
  4 14  1  0  0  0  0
  4 15  1  0  0  0  0
  5  6  2  0  0  0  0
  5  7  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
  7 19  1  0  0  0  0
M  END
>  <PUBCHEM_COMPOUND_CID>
11574

>  <PUBCHEM_CONFORMER_RMSD>
0.4

>  <PUBCHEM_CONFORMER_DIVERSEORDER>
1

>  <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
16 0.15
3 0.14
4 0.14
5 -0.28
6 -0.29
7 0.14

>  <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

>  <PUBCHEM_PHARMACOPHORE_FEATURES>
1
6 1 2 3 4 5 6 rings

>  <PUBCHEM_HEAVY_ATOM_COUNT>
7

>  <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>
00002D3600000001

>  <PUBCHEM_MMFF94_ENERGY>
-2.2912

>  <PUBCHEM_FEATURE_SELFOVERLAP>
5.074

>  <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18409175428073185500
18185500 45 18194962946121265147
20096714 4 18339643446382470682
21040471 1 18193838364806247172
23552423 10 17901397696829037534
29004967 10 18334019388714194633

>  <PUBCHEM_SHAPE_MULTIPOLES>
144.06
2.57
1.51
0.65
1.08
0.02
0
-0.01
0.14
-0.38
-0.09
-0.04
0.01
0.05

>  <PUBCHEM_SHAPE_SELFOVERLAP>
277.303

>  <PUBCHEM_SHAPE_VOLUME>
86.5

>  <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
