7966
  -OEChem-05092410333D

 19 19  0     0  0  0  0  0  0999 V2000
    2.3952    0.0001   -0.1198 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.0436    0.0000    0.3271 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3402    1.2640   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3405   -1.2639   -0.1659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1391    1.2639    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1389   -1.2641    0.2050 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8414   -0.0001   -0.2855 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.0614    0.0054    1.4238 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4526    1.3476   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8338    2.1497    0.2519 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.8316   -2.1508    0.2522 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4529   -1.3477   -1.2547 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6271    2.1467   -0.2231 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2419    1.3385    1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2416   -1.3386    1.2946 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6268   -2.1469   -0.2230 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8821   -0.0001    0.0575 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8661    0.0000   -1.3822 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.8160   -0.8088    0.2180 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  1 19  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  8  1  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  3 10  1  0  0  0  0
  4  6  1  0  0  0  0
  4 11  1  0  0  0  0
  4 12  1  0  0  0  0
  5  7  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6  7  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  7 17  1  0  0  0  0
  7 18  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
7966

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
2
3
4

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
19 0.4
2 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1.2

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
7

> <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>
00001F1E00000001

> <PUBCHEM_MMFF94_ENERGY>
2.1085

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
16714656 1 18410859858332915524
18185500 45 18336260227634229203
20096714 4 18051412859935552051
21040471 1 18266737978555724081
23552423 10 18260835856394669886
29004967 10 18410580620881308859

> <PUBCHEM_SHAPE_MULTIPOLES>
138.19
2.29
1.55
0.65
0.69
0
-0.01
0
0.1
-0.32
-0.02
-0.04
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
262.741

> <PUBCHEM_SHAPE_VOLUME>
84.6

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$