74346
  -OEChem-12061804003D

 18 18  0     0  0  0  0  0  0999 V2000
   -0.2688    0.7763    0.2494 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6643   -0.2112    0.2669 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0418    0.2012    0.5706 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4555    0.1845   -0.0475 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0864   -1.4271   -0.0155 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2903   -1.1701   -0.2196 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8465    0.5742   -0.6832 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.6243    1.0723   -0.1213 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0334    1.0583    1.2544 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5615   -0.6098    1.0945 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5920   -2.3807   -0.0685 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0633   -1.8853   -0.4619 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9136   -0.2744   -1.3723 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8619    0.8732   -0.4053 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3754    1.4067   -1.2165 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7849    1.5769    0.8364 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4796    1.8351   -0.8925 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5319    0.5115   -0.3653 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  2  0  0  0  0
  3  7  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  2  0  0  0  0
  4  8  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  7 14  1  0  0  0  0
  7 15  1  0  0  0  0
  8 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>
74346

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.28
11 0.15
12 0.15
2 -0.04
3 0.18
4 -0.04
5 -0.15
6 -0.15
8 0.18

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 7 hydrophobe
5 1 2 4 5 6 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>
1

> <PUBCHEM_CONFORMER_ID>
0001226A00000002

> <PUBCHEM_MMFF94_ENERGY>
-0.2156

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
14325111 11 18410292493000165552
14390081 3 18342733022532952432
16714656 1 18411983597728789926
20645464 45 17845641672816794776
20653085 51 18189070796837160676
21040471 1 18340760468665785083
23235685 24 18411697664628981405
23552423 10 18334290951107346226
29004967 10 13551186675962431072

> <PUBCHEM_SHAPE_MULTIPOLES>
158.77
3.64
1.31
0.73
1.04
0.32
0.02
-1.54
0.52
-0.49
0.07
0.25
-0.03
-0.13

> <PUBCHEM_SHAPE_SELFOVERLAP>
319.114

> <PUBCHEM_SHAPE_VOLUME>
96

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$