518937
  -OEChem-09042105003D

 16 16  0     0  0  0  0  0  0999 V2000
    2.2368   -0.5148   -0.5984 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1031    1.1226   -0.0998 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3052    0.0788    0.2468 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1048    0.3967    0.5105 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0265   -1.0922    0.2748 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3527   -0.7455   -0.0772 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3474    0.6125   -0.2953 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7934    0.1419    0.0388 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2869    1.4689    0.3815 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3477    0.1368    1.5463 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6488   -2.0747    0.5199 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2059   -1.4031   -0.1609 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1059    1.3270   -0.5799 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9099   -0.1095    1.0962 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.8309    1.2270   -0.0882 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.6251   -0.3006   -0.5160 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1  8  1  0  0  0  0
  2  3  1  0  0  0  0
  2  7  1  0  0  0  0
  3  4  1  0  0  0  0
  3  5  2  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  1  0  0  0  0
  5 11  1  0  0  0  0
  6  7  2  0  0  0  0
  6 12  1  0  0  0  0
  7 13  1  0  0  0  0
  8 14  1  0  0  0  0
  8 15  1  0  0  0  0
  8 16  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
518937

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
9
7
6
10
3
11
5
8
4
2

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
11
1 -0.46
11 0.15
12 0.15
13 0.15
2 -0.28
3 -0.04
4 0.41
5 -0.15
6 -0.15
7 -0.01
8 0.23

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 2 acceptor
1 8 hydrophobe
5 2 3 5 6 7 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>
0007EB1900000001

> <PUBCHEM_MMFF94_ENERGY>
4.9391

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
11062470 55 17275105015885665824
12897270 3 18411421713264887726
14325111 11 18409448072792327238
14390081 3 18407759222816051240
15310529 11 18342737395031108486
16714656 1 18334859411408330055
20201158 50 18202566168186149982
21040471 1 18191011318980334385
21293036 1 18333723628918928631
23552423 10 18187645863747350194
29004967 10 17060341820558389450
369184 2 11600005422985651359

> <PUBCHEM_SHAPE_MULTIPOLES>
162.62
4.99
1.06
0.73
4.12
0.05
0.02
0.02
0.45
-0.42
0.01
0.12
0.03
0.24

> <PUBCHEM_SHAPE_SELFOVERLAP>
311.418

> <PUBCHEM_SHAPE_VOLUME>
102.8

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$