6404
  -OEChem-04242415333D

 18 17  0     0  0  0  0  0  0999 V2000
   -2.0393   -0.0151    0.0018 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.4048    0.0031    0.0046 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8944    0.5094    0.6624 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.6305    0.5800    0.7327 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4301    0.4550   -1.4642 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4683   -1.5325    0.0627 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9493    1.6033    0.6238 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.9388    0.2036    1.7137 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6262    1.6753    0.7040 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.5644    0.2375    0.2730 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6433    0.2741    1.7848 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.3650    1.5460   -1.5437 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3588    0.1424   -1.9554 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4010    0.0272   -2.0355 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4263   -1.8892    1.0979 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3984   -1.9059   -0.3807 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3628   -1.9922   -0.4832 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8203    0.3378    0.4611 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1 18  1  0  0  0  0
  2  3  1  0  0  0  0
  2  4  1  0  0  0  0
  2  5  1  0  0  0  0
  2  6  1  0  0  0  0
  3  7  1  0  0  0  0
  3  8  1  0  0  0  0
  4  9  1  0  0  0  0
  4 10  1  0  0  0  0
  4 11  1  0  0  0  0
  5 12  1  0  0  0  0
  5 13  1  0  0  0  0
  5 14  1  0  0  0  0
  6 15  1  0  0  0  0
  6 16  1  0  0  0  0
  6 17  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
6404

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
3
1 -0.68
18 0.4
3 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

> <PUBCHEM_PHARMACOPHORE_FEATURES>
3
1 1 acceptor
1 1 donor
4 2 4 5 6 hydrophobe

> <PUBCHEM_HEAVY_ATOM_COUNT>
6

> <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>
0000190400000001

> <PUBCHEM_MMFF94_ENERGY>
12.1471

> <PUBCHEM_FEATURE_SELFOVERLAP>
15.223

> <PUBCHEM_SHAPE_FINGERPRINT>
20096714 4 17274814796350447952
21040471 1 18338805618532635475
24536 1 17750540423794840841
29004967 10 15936399061603768504
5943 1 16408667781414010718

> <PUBCHEM_SHAPE_MULTIPOLES>
117.61
1.82
1.15
1.15
0.66
0.55
-0.43
-0.29
0.39
-0.24
0.05
-0.22
-0.26
0.01

> <PUBCHEM_SHAPE_SELFOVERLAP>
207.542

> <PUBCHEM_SHAPE_VOLUME>
79.1

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$