10436
  -OEChem-04252407013D

 17 17  0     0  0  0  0  0  0999 V2000
    1.3946    2.3856   -0.0003 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.3904   -2.3879   -0.0005 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3805    0.0011    0.0001 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6840   -1.2074    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6820    1.2085    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7130    1.2074    0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7109   -1.2086    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4095   -0.0012    0.0003 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8718    0.0024   -0.0002 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2225   -2.1520    0.0018 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.2256    2.1503    0.0016 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4967    0.0051    0.0002 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2475    0.0263    1.0276 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2655    0.8713   -0.5388 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2687   -0.8890   -0.4978 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7562    3.1194   -0.0005 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.3451   -2.2017   -0.0006 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  6  1  0  0  0  0
  1 16  1  0  0  0  0
  2  7  1  0  0  0  0
  2 17  1  0  0  0  0
  3  4  2  0  0  0  0
  3  5  1  0  0  0  0
  3  9  1  0  0  0  0
  4  7  1  0  0  0  0
  4 10  1  0  0  0  0
  5  6  2  0  0  0  0
  5 11  1  0  0  0  0
  6  8  1  0  0  0  0
  7  8  2  0  0  0  0
  8 12  1  0  0  0  0
  9 13  1  0  0  0  0
  9 14  1  0  0  0  0
  9 15  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
10436

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
14
1 -0.53
10 0.15
11 0.15
12 0.15
16 0.45
17 0.45
2 -0.53
3 -0.14
4 -0.15
5 -0.15
6 0.08
7 0.08
8 -0.15
9 0.14

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
0

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 donor
1 2 donor
6 3 4 5 6 7 8 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>
10

> <PUBCHEM_CONFORMER_ID>
000028C400000001

> <PUBCHEM_MMFF94_ENERGY>
19.9154

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
12423570 1 13721188314715171144
16945 1 18410575084837145733
18185500 45 18195247715443386863
21040471 1 17906452477956617700
23552423 10 18411419527147665559
23552449 1 17690276010808282262
241688 4 17906171754619990937
2748010 2 18121504823361686686
29004967 10 18336267838511528203

> <PUBCHEM_SHAPE_MULTIPOLES>
173.48
2.59
2.25
0.6
1.85
0
0
0
0
-1.48
0
0.03
0
0

> <PUBCHEM_SHAPE_SELFOVERLAP>
361.093

> <PUBCHEM_SHAPE_VOLUME>
99.9

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$