12583
  -OEChem-05092410503D

 14 14  0     0  0  0  0  0  0999 V2000
    0.0009   -2.5900    0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0005    1.2875    0.0005 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2326   -0.6951   -0.0003 N   0  0  0  0  0  0  0  0  0  0  0  0
    1.2331   -0.6941   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3093    1.4117   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.3083    1.4132   -0.0002 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1984    0.6132    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1980    0.6141    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0005   -1.3606   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0009    2.3030    0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2347    2.4231   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2422    1.0137   -0.0009 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.2414    1.0158   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2331    2.4245    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  9  2  0  0  0  0
  2  7  1  0  0  0  0
  2  8  1  0  0  0  0
  2 10  1  0  0  0  0
  3  7  2  0  0  0  0
  3  9  1  0  0  0  0
  4  8  2  0  0  0  0
  4  9  1  0  0  0  0
  5  7  1  0  0  0  0
  5 11  1  0  0  0  0
  5 12  1  0  0  0  0
  6  8  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
12583

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.57
10 0.4
11 0.4
12 0.4
13 0.4
14 0.4
2 -0.5
3 -0.66
4 -0.66
5 -0.85
6 -0.85
7 0.55
8 0.55
9 0.99

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
7
1 1 acceptor
1 2 donor
1 3 donor
1 4 donor
1 5 donor
1 6 donor
6 2 3 4 7 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>
10

> <PUBCHEM_CONFORMER_ID>
0000312700000001

> <PUBCHEM_MMFF94_ENERGY>
28.6895

> <PUBCHEM_FEATURE_SELFOVERLAP>
35.803

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 17547290004099693759
21040471 1 18410575123476260992
23552449 1 17763179546031594984
241688 4 16897646784200873866
2748010 2 18410016532761450101
29004967 10 17760090618468764987

> <PUBCHEM_SHAPE_MULTIPOLES>
154.44
2.32
2.21
0.55
0
1.26
0
-1.53
0
0
0
0
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
319.528

> <PUBCHEM_SHAPE_VOLUME>
86.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$