63112
  -OEChem-04232421423D

 17 18  0     0  0  0  0  0  0999 V2000
   -1.6760   -2.0730    0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7130    1.8248   -0.0001 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3801    0.1106    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.3365    0.9031   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0313   -0.4676   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6736    1.3077    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0508   -1.4231   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4064   -0.8758   -0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6929    0.3541    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3821   -1.0065    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9917    1.3458    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.9310    2.3638    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8307   -2.4866   -0.0004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5036    2.8153    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.7316    0.6719    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1800   -1.7435   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7419    2.1524    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  2  0  0  0  0
  2  4  1  0  0  0  0
  2 11  1  0  0  0  0
  2 14  1  0  0  0  0
  3  8  1  0  0  0  0
  3 11  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  2  0  0  0  0
  5  7  2  0  0  0  0
  5  8  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  7 10  1  0  0  0  0
  7 13  1  0  0  0  0
  9 10  2  0  0  0  0
  9 15  1  0  0  0  0
 10 16  1  0  0  0  0
 11 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
63112

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
17
1 -0.57
10 -0.15
11 0.44
12 0.15
13 0.15
14 0.4
15 0.15
16 0.15
17 0.06
2 -0.55
3 -0.66
4 0.1
5 0.09
6 -0.15
7 -0.15
8 0.69
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
5
1 1 acceptor
1 2 donor
1 3 donor
6 2 3 4 5 8 11 rings
6 4 5 6 7 9 10 rings

> <PUBCHEM_HEAVY_ATOM_COUNT>
11

> <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>
3

> <PUBCHEM_CONFORMER_ID>
0000F68800000001

> <PUBCHEM_MMFF94_ENERGY>
33.1611

> <PUBCHEM_FEATURE_SELFOVERLAP>
25.431

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 11634392181182853798
12524768 44 18340772541739836838
12897270 3 18411138082056325926
16945 1 18410575054751373092
18185500 45 18338797939115324886
193761 8 18266740362278540484
19973954 147 18410577309651330068
20871998 184 18201441414798374167
21040471 1 18338798884176973988
23552423 10 18260831544051929622
23559900 14 18199193902464499662
241688 4 14951806847206190953
2748010 2 18267021850155711068
5084963 1 17986384490873147913
528886 8 18411414029341593850
66348 1 18411135874311273382

> <PUBCHEM_SHAPE_MULTIPOLES>
210.54
3.47
1.97
0.59
0.5
0.19
0
-0.01
0
-0.47
0
0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
461.848

> <PUBCHEM_SHAPE_VOLUME>
112.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$