76662
  -OEChem-12012309203D

 17 17  0     0  0  0  0  0  0999 V2000
    0.8901   -1.0867   -0.0015 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4976    1.5034   -0.0026 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8788   -0.8578   -0.0049 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9874    0.3812   -0.0023 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4722    0.1824   -0.0004 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3607   -0.5164    0.0071 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4655    1.0859    0.0020 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.6500    0.3114    0.0025 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2465   -1.0035    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6512   -1.4462   -0.9004 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6407   -1.4579    0.8803 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6356    0.0737   -0.8734 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.9614   -1.4311    0.0063 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6234    0.0645    0.8974 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3857    2.1634    0.0032 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6703    0.6669    0.0043 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.7727   -1.9471   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  5  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  2  0  0  0  0
  3  4  1  0  0  0  0
  3  6  1  0  0  0  0
  3 10  1  0  0  0  0
  3 11  1  0  0  0  0
  4  5  1  0  0  0  0
  5  7  2  0  0  0  0
  6 12  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
  8  9  2  0  0  0  0
  8 16  1  0  0  0  0
  9 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76662

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
13
11
5
16
8
6
14
2
15
9
7
10
3
12
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.28
15 0.15
16 0.15
17 0.15
2 -0.57
3 0.06
4 0.59
5 0.05
7 -0.15
8 -0.15
9 -0.01

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 6 hydrophobe
5 1 5 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>
2

> <PUBCHEM_CONFORMER_ID>
00012B7600000001

> <PUBCHEM_MMFF94_ENERGY>
5.9941

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
10857977 72 18339913922037613841
11062470 55 17167858694735894839
12897270 3 18409166640417084559
12932764 1 17560793342544438861
14325111 11 18410856555360756961
19973954 147 18410856525359568772
20201158 50 18335137617920554075
21040471 1 18410855486430741508
23552423 10 18260833648459472958
29004967 10 18408325513974350226
5084963 1 18343023293765962280

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
4.44
1.29
0.6
1.99
0.14
0
-0.74
-0.01
-0.07
0
-0.01
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
356.049

> <PUBCHEM_SHAPE_VOLUME>
101.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
