13601
  -OEChem-05132410043D

 20 20  0     1  0  0  0  0  0999 V2000
    1.7976    1.4113    0.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.7979   -1.4111   -0.2184 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6675    0.7065   -0.2933 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.6676   -0.7064    0.2933 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.6034    1.4709    0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6031   -1.4711   -0.0757 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621    0.6999   -0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8621   -0.7000    0.3034 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7784    0.6678   -1.3837 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7835   -0.6588    1.3830 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5996    2.4513   -0.4157 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6069    1.6813    1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6019   -2.4512    0.4163 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6065   -1.6818   -1.1533 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9302    0.6255   -1.3956 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7477    1.2489    0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9301   -0.6257    1.3957 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7476   -1.2491   -0.0358 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5907    0.9003   -0.0178 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7872   -2.3025    0.1701 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 19  1  0  0  0  0
  2  4  1  0  0  0  0
  2 20  1  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
  4  6  1  0  0  0  0
  4 10  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
  7  8  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  8 17  1  0  0  0  0
  8 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
13601

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
3
5
6
4
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
6
1 -0.68
19 0.4
2 -0.68
20 0.4
3 0.28
4 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 1 donor
1 2 acceptor
1 2 donor
6 3 4 5 6 7 8 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
2

> <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>
0000352100000003

> <PUBCHEM_MMFF94_ENERGY>
7.5733

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.377

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 17905894677742791934
18185500 45 18051412061103432927
21040471 1 18337391646674390925
23552423 10 18259990387497120278
2748010 2 18409167710059094149
29004967 10 18117285954565249737
5084963 1 17677062234890078479

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.35
1.83
0.65
0.01
0
0
0
0
-0.3
0
0.05
0
0.16

> <PUBCHEM_SHAPE_SELFOVERLAP>
295.354

> <PUBCHEM_SHAPE_VOLUME>
92.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$