340
  -OEChem-05191312333D

 17 17  0     0  0  0  0  0  0999 V2000
   -0.1056   -2.1393    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.3605   -0.8860    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1982   -0.0120    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0322   -0.7775    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1183    1.3806   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2137   -0.1505    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5412   -0.6649    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.1276    2.0076    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2937    1.2421    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0169    1.9920   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6708   -1.2818   -0.8954 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6707   -1.2820    0.8953 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3498    0.0746    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1901    3.0919    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2612    1.7368    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0267   -2.4424   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.1191   -1.8286   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 16  1  0  0  0  0
  2  6  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  7  1  0  0  0  0
  4  6  1  0  0  0  0
  5  8  2  0  0  0  0
  5 10  1  0  0  0  0
  6  9  2  0  0  0  0
  7 11  1  0  0  0  0
  7 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8  9  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
340

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
10 0.15
14 0.15
15 0.15
16 0.45
17 0.45
2 -0.53
3 -0.14
4 0.08
5 -0.15
6 0.08
7 0.14
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 donor
6 3 4 5 6 8 9 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <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>
19

> <PUBCHEM_CONFORMER_ID>
0000015400000001

> <PUBCHEM_MMFF94_ENERGY>
21.8248

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.228

> <PUBCHEM_SHAPE_FINGERPRINT>
16945 1 18122343750860533537
18185500 45 18266458698396881485
193761 8 17762056948849081958
21040471 1 17978511163121928165
23552423 10 17973173828870043774
241688 4 18338517443391346401
2748010 2 18410289203071379005
29004967 10 18263083378178069017
5084963 1 18202282498153973547

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
2.53
2.04
0.6
0.63
0.08
0
-0.52
0
-0.3
0
0.02
0.04
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
362.405

> <PUBCHEM_SHAPE_VOLUME>
99.4

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$