12309287
  -OEChem-05241302443D

 19 19  0     1  0  0  0  0  0999 V2000
    1.4864   -0.9229    0.0819 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2759    0.1980   -1.4272 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.4308    1.1114   -0.0762 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1341    0.2322   -0.0055 C   0  0  1  0  0  0  0  0  0  0  0  0
   -0.9349   -1.1878    0.5053 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0851    1.0710    0.3599 C   1  0  0  0  0  0  0  0  0  0  0  0
    0.3346   -1.7712   -0.0818 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4107    0.8418    0.5765 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4188    0.4275    0.0671 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7801   -1.8313    0.2345 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8585   -1.1792    1.5999 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0831    1.3040    1.4316 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.0554    2.0139   -0.2003 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5623   -2.7243    0.4068 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2249   -1.9767   -1.1524 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3723    0.8975    1.6693 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5714    1.8520    0.1829 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2908    0.2540    0.2917 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0439   -0.3595   -1.6397 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  1  0  0  0  0
  1  9  1  0  0  0  0
  2  4  1  0  0  0  0
  2 19  1  0  0  0  0
  3  9  2  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  4  8  1  0  0  0  0
  5  7  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6  9  1  0  0  0  0
  6 12  1  0  0  0  0
  6 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  ISO  1   6  13
M  END
> <PUBCHEM_COMPOUND_CID>
12309287

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
4
1
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
8
1 -0.43
19 0.4
2 -0.68
3 -0.57
4 0.28
6 0.06
7 0.28
9 0.66

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
9

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
1

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
1

> <PUBCHEM_CONFORMER_ID>
00BBD32700000002

> <PUBCHEM_MMFF94_ENERGY>
18.6947

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.297

> <PUBCHEM_SHAPE_FINGERPRINT>
13024252 1 14274557656461795088
137420 1 10515479902567989139
16945 1 18124320406521305651
18185500 45 18057029212469435499
21040471 1 18411703213795150344
23235685 24 18410292518896803848
241688 4 17042610816870906930
24536 1 18411407415039178026
29004967 10 18119816806893915875
5084963 1 17968368060896862874

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
2.67
1.58
0.85
0.08
0.54
0.23
-1.03
-0.16
0.31
-0.14
-0.34
-0.02
-0.03

> <PUBCHEM_SHAPE_SELFOVERLAP>
334.215

> <PUBCHEM_SHAPE_VOLUME>
98.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$