6210
  -OEChem-05132418013D

 15 15  0     0  0  0  0  0  0999 V2000
   -0.6056    1.1044    0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.7377    1.1462   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1176   -0.1599    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0812   -0.1446   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0340   -1.0038   -0.0006 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5663   -0.4195    0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5047   -0.5229    0.0008 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0511   -2.0842   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1115    1.9815    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0381    0.0147    0.8878 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0382    0.0139   -0.8872 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7746   -1.4943    0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0082   -0.1315    0.8908 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6280   -1.6108   -0.0029 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0117   -0.1253   -0.8845 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  9  1  0  0  0  0
  2  4  2  0  0  0  0
  3  5  2  0  0  0  0
  3  6  1  0  0  0  0
  4  5  1  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6210

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 0.3
2 -0.71
3 -0.33
4 0.11
5 -0.15
6 0.18
7 0.18
8 0.15
9 0.27

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 acceptor
5 1 2 3 4 5 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>
0000184200000001

> <PUBCHEM_MMFF94_ENERGY>
2.7274

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18412266116535709774
20096714 4 18267304420470420873
21040471 1 18122625225805387813
23552423 10 18044384816192586030
29004967 10 18410015441850481859
5460574 1 9295289443207803970

> <PUBCHEM_SHAPE_MULTIPOLES>
134.09
3.04
1.11
0.59
0.14
0.19
0
-0.69
0
-0.05
0
0
-0.03
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
270.896

> <PUBCHEM_SHAPE_VOLUME>
80.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$