62384
  -OEChem-10241501383D

 20 20  0     1  0  0  0  0  0999 V2000
    0.1266   -0.4874   -0.9592 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2940    0.7674    0.9777 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8685   -0.1209    0.0089 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3346    0.1626   -0.5496 C   0  0  1  0  0  0  0  0  0  0  0  0
    0.8651    1.2954    0.3342 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0094    0.5886   -0.7156 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3742   -1.3700    0.7186 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2198   -0.8357    0.1850 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.8652    0.5335   -1.4323 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6018    1.6212    1.0735 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5568    2.1619   -0.2612 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7785    0.9240   -0.0120 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6433    1.4771   -1.2425 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4678   -0.0628   -1.4672 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1332   -1.1213    1.4677 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7924   -2.0898    0.0071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.5577   -1.8751    1.2454 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1642   -0.3725    0.4869 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7301   -1.2330    1.0796 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4407   -1.6927   -0.4600 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  3  1  0  0  0  0
  1  4  1  0  0  0  0
  2  3  1  0  0  0  0
  2  5  1  0  0  0  0
  3  6  1  0  0  0  0
  3  7  1  0  0  0  0
  4  5  1  0  0  0  0
  4  8  1  0  0  0  0
  4  9  1  0  0  0  0
  5 10  1  0  0  0  0
  5 11  1  0  0  0  0
  6 12  1  0  0  0  0
  6 13  1  0  0  0  0
  6 14  1  0  0  0  0
  7 15  1  0  0  0  0
  7 16  1  0  0  0  0
  7 17  1  0  0  0  0
  8 18  1  0  0  0  0
  8 19  1  0  0  0  0
  8 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
62384

> <PUBCHEM_CONFORMER_RMSD>
0.4

> <PUBCHEM_CONFORMER_DIVERSEORDER>
2
1

> <PUBCHEM_MMFF94_PARTIAL_CHARGES>
5
1 -0.56
2 -0.56
3 0.56
4 0.28
5 0.28

> <PUBCHEM_EFFECTIVE_ROTOR_COUNT>
1

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

> <PUBCHEM_HEAVY_ATOM_COUNT>
8

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <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>
0000F3B000000002

> <PUBCHEM_MMFF94_ENERGY>
18.2071

> <PUBCHEM_FEATURE_SELFOVERLAP>
20.338

> <PUBCHEM_SHAPE_FINGERPRINT>
137420 1 14355640737709555096
21040471 1 17822559530593841029
24536 1 17988381307068384612
29004967 10 18272374191297842266
5084963 1 18261382330795268349
5943 1 10573869763987610401

> <PUBCHEM_SHAPE_MULTIPOLES>
152.9
2.51
1.3
0.97
0.3
0.17
-0.01
0.37
0.23
-0.12
-0.24
-0.09
-0.06
0.28

> <PUBCHEM_SHAPE_SELFOVERLAP>
297.861

> <PUBCHEM_SHAPE_VOLUME>
95.3

> <PUBCHEM_COORDINATE_TYPE>
2
5
10

$$$$
