10787
  -OEChem-05062400483D

 15 15  0     0  0  0  0  0  0999 V2000
   -1.6647    1.8002    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4752   -0.8578   -0.0001 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.8928    0.3983   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7442    0.7961    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1510   -0.5382   -0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.5668    0.0913    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6148    1.1109    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1990   -1.5577    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.1598   -1.2429    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.9254    2.1529    0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5020   -2.6014    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8968   -2.0414    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5523    1.4015   -0.0001 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5673   -1.8261   -0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9925    1.3658   -0.0003 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  4  1  0  0  0  0
  1 13  1  0  0  0  0
  2  5  1  0  0  0  0
  2 14  1  0  0  0  0
  3  6  1  0  0  0  0
  3 15  1  0  0  0  0
  4  5  2  0  0  0  0
  4  7  1  0  0  0  0
  5  8  1  0  0  0  0
  6  7  2  0  0  0  0
  6  9  1  0  0  0  0
  7 10  1  0  0  0  0
  8  9  2  0  0  0  0
  8 11  1  0  0  0  0
  9 12  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10787

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
15
1 -0.53
10 0.15
11 0.15
12 0.15
13 0.45
14 0.45
15 0.45
2 -0.53
3 -0.53
4 0.08
5 0.08
6 0.08
7 -0.15
8 -0.15
9 -0.15

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
4
1 1 donor
1 2 donor
1 3 donor
6 4 5 6 7 8 9 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>
16

> <PUBCHEM_CONFORMER_ID>
00002A2300000001

> <PUBCHEM_MMFF94_ENERGY>
19.4957

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.302

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 8323875833547270102
16714656 1 18339364179203592502
16945 1 18338516442758801190
18185500 45 18122905592601564310
21040471 1 18194683665962532992
23402655 69 18268130004255005149
23552423 10 18189059707152610966
2748010 2 18339081458570380070
29004967 10 18262806279699186459
5084963 1 18202005459994472226

> <PUBCHEM_SHAPE_MULTIPOLES>
167.61
2.85
1.7
0.58
0.59
0.07
0
0.2
0
-0.47
0
0.02
-0.02
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
353.076

> <PUBCHEM_SHAPE_VOLUME>
94.5

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$