13006
  -OEChem-10271500303D

 16 16  0     0  0  0  0  0  0999 V2000
   -1.7480   -1.3262    0.1939 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7480    1.3262   -0.1938 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.8216   -0.7233    0.2369 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8218    0.7232   -0.2368 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080   -1.4651   -0.2983 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6080    1.4651    0.2982 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817   -0.7549    0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6817    0.7550   -0.0113 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8244   -0.7525    1.3335 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7351   -1.2245   -0.1022 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8247    0.7524   -1.3334 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7352    1.2243    0.1025 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5691   -2.4670    0.1424 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752   -1.5739   -1.3865 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5693    2.4669   -0.1427 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.6752    1.5743    1.3863 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  8  2  0  0  0  0
  3  4  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  8  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7  8  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13006

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.57
2 -0.57
5 0.06
6 0.06
7 0.51
8 0.51

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 2 acceptor
6 3 4 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>
10

> <PUBCHEM_CONFORMER_ID>
000032CE00000001

> <PUBCHEM_MMFF94_ENERGY>
3.27

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.23

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17978519954993699820
18185500 45 18337107843951902458
20096714 4 18265896860845245126
21040471 1 18266740169094592012
23552423 10 18260271845573614550
241688 4 16755224835642389794
29004967 10 17828487203731889971

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.28
1.8
0.64
0.03
0
0
0
0
-0.2
0
0.07
0
0.08

> <PUBCHEM_SHAPE_SELFOVERLAP>
305.047

> <PUBCHEM_SHAPE_VOLUME>
89.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
