9223
  -OEChem-04252403173D

 15 16  0     0  0  0  0  0  0999 V2000
   -1.5396   -1.1283    0.0002 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2759    0.7444   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2648   -0.6467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9536    1.4259   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6454    1.1193   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.8954   -1.4189   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1380    0.6762    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.1067   -0.7206   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3680   -0.0514    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9937    2.5110    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0548    2.1195   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8632   -2.5019   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0954    1.1910    0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0416   -1.2757    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4246   -0.2759    0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  9  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  2  0  0  0  0
  2  5  1  0  0  0  0
  3  6  2  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  9  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  6 12  1  0  0  0  0
  7  8  2  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
9223

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.28
10 0.15
11 0.15
12 0.15
13 0.15
14 0.15
15 0.15
3 0.14
4 -0.15
5 -0.15
6 -0.15
7 -0.15
8 -0.15
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

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

> <PUBCHEM_CONFORMER_ID>
0000240700000001

> <PUBCHEM_MMFF94_ENERGY>
14.0517

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.325

> <PUBCHEM_SHAPE_FINGERPRINT>
12897270 3 18410574015232072629
16945 1 18410573985162033125
18185500 45 18338796715139296802
21040471 1 18338517572440636608
23402655 69 18196073479521788405
23552423 10 18333453144499868566
2748010 2 18410856568266660588
29004967 10 18334581230465833280
369184 2 18409443674313221609
5084963 1 18342739636787661648

> <PUBCHEM_SHAPE_MULTIPOLES>
179.35
3
1.54
0.61
0.28
0.01
0
0
0
-0.21
0
-0.02
0.01
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
397.159

> <PUBCHEM_SHAPE_VOLUME>
98.2

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$