76980
  -OEChem-10091913113D

 20 20  0     0  0  0  0  0  0999 V2000
   -0.1249   -1.9487   -0.4594 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.2800   -0.5729    0.8804 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0490    0.4029   -0.3825 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8830    1.4645    0.1291 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2497    0.8156    0.2183 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9410   -0.6522    0.4882 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6072   -0.8587   -0.1905 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.2753    0.6637   -0.9036 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2994    0.6858    0.2200 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8788    2.3240   -0.5470 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5073    1.7593    1.1141 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7672    0.9071   -0.7450 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8857    1.2665    0.9851 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7026   -1.3125    0.0666 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8243   -0.8464    1.5589 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.2665    1.6095   -1.4540 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5199   -0.1449   -1.6017 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0682    1.4600    0.9578 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.3064    0.8649   -0.1685 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5194   -1.2518    0.2266 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  7  2  0  0  0  0
  2  9  1  0  0  0  0
  2 20  1  0  0  0  0
  3  4  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  5  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5  6  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  6  7  1  0  0  0  0
  6 14  1  0  0  0  0
  6 15  1  0  0  0  0
  8  9  1  0  0  0  0
  8 16  1  0  0  0  0
  8 17  1  0  0  0  0
  9 18  1  0  0  0  0
  9 19  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
76980

> <PUBCHEM_CONFORMER_RMSD>
0.6

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1
7
2
6
4
5
3

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
9
1 -0.57
2 -0.68
20 0.4
3 -0.66
4 0.3
6 0.06
7 0.57
8 0.3
9 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
2.8

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 acceptor
1 2 acceptor
1 2 donor
5 3 4 5 6 7 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>
00012CB400000001

> <PUBCHEM_MMFF94_ENERGY>
8.7915

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.298

> <PUBCHEM_SHAPE_FINGERPRINT>
18185500 45 17974568297244633462
20645464 45 17917709132473845976
20653085 51 13542197120422786474
20871998 184 17985554587291098238
21040471 1 18341062855859359045
23552423 10 18041566969526777092
29004967 10 16081365297507368380
369184 2 18201431506155633360
5084963 1 17845667974827392900

> <PUBCHEM_SHAPE_MULTIPOLES>
168.5
3.1
1.55
0.83
0.83
0.36
0.01
-0.42
-0.73
-0.33
0.11
0.25
0.03
-0.18

> <PUBCHEM_SHAPE_SELFOVERLAP>
330.403

> <PUBCHEM_SHAPE_VOLUME>
102.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$