PC-Compounds ::= {
  {
    id {
      id cid 51358926
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68
      },
      element {
        f,
        f,
        f,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        19,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        35,
        35,
        36,
        36,
        37,
        38
      },
      aid2 {
        38,
        38,
        38,
        21,
        39,
        68,
        39,
        13,
        14,
        17,
        15,
        16,
        22,
        18,
        21,
        24,
        19,
        20,
        49,
        17,
        29,
        20,
        29,
        15,
        40,
        41,
        16,
        42,
        43,
        44,
        45,
        46,
        47,
        18,
        20,
        21,
        23,
        48,
        27,
        28,
        26,
        50,
        51,
        25,
        52,
        53,
        32,
        33,
        54,
        55,
        56,
        30,
        57,
        31,
        58,
        59,
        34,
        60,
        34,
        61,
        35,
        62,
        36,
        63,
        64,
        37,
        65,
        37,
        66,
        67,
        39
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 19,
        above 10,
        top 21,
        bottom 23,
        below 48,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          twod,
          computed,
          units-unknown
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68
        },
        conformers {
          {
            x {
              { 87288, 10, -4 },
              { 83628, 10, -4 },
              { 97288, 10, -4 },
              { 1403, 10, -3 },
              { 109609, 10, -4 },
              { 100949, 10, -4 },
              { 48834, 10, -4 },
              { 48603, 10, -4 },
              { 3135, 10, -3 },
              { 3135, 10, -3 },
              { 5801, 10, -3 },
              { 4895, 10, -3 },
              { 40117, 10, -4 },
              { 57436, 10, -4 },
              { 40001, 10, -4 },
              { 5732, 10, -3 },
              { 4895, 10, -3 },
              { 4001, 10, -3 },
              { 2269, 10, -3 },
              { 4001, 10, -3 },
              { 2269, 10, -3 },
              { 48487, 10, -4 },
              { 1403, 10, -3 },
              { 3135, 10, -3 },
              { 2269, 10, -3 },
              { 1403, 10, -3 },
              { 3977, 10, -3 },
              { 57089, 10, -4 },
              { 5801, 10, -3 },
              { 39654, 10, -4 },
              { 56974, 10, -4 },
              { 2269, 10, -3 },
              { 1403, 10, -3 },
              { 48256, 10, -4 },
              { 1403, 10, -3 },
              { 5369, 10, -4 },
              { 5369, 10, -4 },
              { 92288, 10, -4 },
              { 100949, 10, -4 },
              { 38064, 10, -4 },
              { 33999, 10, -4 },
              { 63529, 10, -4 },
              { 59624, 10, -4 },
              { 33908, 10, -4 },
              { 37813, 10, -4 },
              { 59373, 10, -4 },
              { 63438, 10, -4 },
              { 2269, 10, -3 },
              { 3135, 10, -3 },
              { 7924, 10, -4 },
              { 11909, 10, -4 },
              { 33471, 10, -4 },
              { 37456, 10, -4 },
              { 2023, 10, -3 },
              { 1403, 10, -3 },
              { 783, 10, -3 },
              { 34437, 10, -4 },
              { 62494, 10, -4 },
              { 63368, 10, -4 },
              { 34249, 10, -4 },
              { 62307, 10, -4 },
              { 28059, 10, -4 },
              { 1403, 10, -3 },
              { 48184, 10, -4 },
              { 1403, 10, -3 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 114978, 10, -4 }
            },
            y {
              { 56861, 10, -4 },
              { 43201, 10, -4 },
              { 39541, 10, -4 },
              { 66542, 10, -4 },
              { 48201, 10, -4 },
              { 63201, 10, -4 },
              { 56196, 10, -4 },
              { 36198, 10, -4 },
              { 66542, 10, -4 },
              { 86542, 10, -4 },
              { 71334, 10, -4 },
              { 86889, 10, -4 },
              { 51297, 10, -4 },
              { 51096, 10, -4 },
              { 41297, 10, -4 },
              { 41097, 10, -4 },
              { 66196, 10, -4 },
              { 71542, 10, -4 },
              { 81542, 10, -4 },
              { 81542, 10, -4 },
              { 71542, 10, -4 },
              { 26198, 10, -4 },
              { 86542, 10, -4 },
              { 56542, 10, -4 },
              { 51542, 10, -4 },
              { 96542, 10, -4 },
              { 21299, 10, -4 },
              { 21098, 10, -4 },
              { 8175, 10, -3 },
              { 11299, 10, -4 },
              { 11099, 10, -4 },
              { 41542, 10, -4 },
              { 56542, 10, -4 },
              { 62, 10, -2 },
              { 36542, 10, -4 },
              { 51542, 10, -4 },
              { 41542, 10, -4 },
              { 48201, 10, -4 },
              { 53201, 10, -4 },
              { 57147, 10, -4 },
              { 50291, 10, -4 },
              { 49949, 10, -4 },
              { 56898, 10, -4 },
              { 42444, 10, -4 },
              { 35496, 10, -4 },
              { 35247, 10, -4 },
              { 42103, 10, -4 },
              { 87742, 10, -4 },
              { 92742, 10, -4 },
              { 87619, 10, -4 },
              { 80716, 10, -4 },
              { 50716, 10, -4 },
              { 57619, 10, -4 },
              { 96542, 10, -4 },
              { 102742, 10, -4 },
              { 96542, 10, -4 },
              { 24461, 10, -4 },
              { 24136, 10, -4 },
              { 84871, 10, -4 },
              { 8262, 10, -4 },
              { 7937, 10, -4 },
              { 38442, 10, -4 },
              { 62742, 10, -4 },
              { 0, 10, 0 },
              { 30342, 10, -4 },
              { 54642, 10, -4 },
              { 38442, 10, -4 },
              { 51301, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                11,
                11,
                12,
                12,
                17,
                18,
                19,
                22,
                22,
                25,
                25,
                27,
                28,
                30,
                31,
                32,
                33,
                35,
                36
              },
              aid2 {
                17,
                29,
                20,
                29,
                18,
                20,
                23,
                27,
                28,
                32,
                33,
                30,
                31,
                34,
                34,
                35,
                36,
                37,
                37
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 695, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 11
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 5
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value binary '00000371E07BB1800000000000000000000000000000000000003C78
B1020000000000B1D000001F00100800000C28C19A1437F897C81200A80227F37C008280293112
A009D8A1A87498886832C0D9F1942408689602C8C8271080000E00000000000000000000000000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "5-benzyl-7-ethyl-4-(4-phenylpiperazin-1-yl)-7,8-dihydropte
ridin-6-one;2,2,2-trifluoroacetic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "7-ethyl-5-(phenylmethyl)-4-(4-phenyl-1-piperazinyl)-7,8-di
hydropteridin-6-one;2,2,2-trifluoroacetic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "5-benzyl-7-ethyl-4-(4-phenylpiperazin-1-yl)-7,8-dihydropte
ridin-6-one;2,2,2-trifluoroacetic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "5-benzyl-7-ethyl-4-(4-phenylpiperazin-1-yl)-7,8-dihydropte
ridin-6-one;2,2,2-trifluoroacetic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "7-ethyl-5-(phenylmethyl)-4-(4-phenylpiperazin-1-yl)-7,8-di
hydropteridin-6-one;2,2,2-tris(fluoranyl)ethanoic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "5-benzyl-7-ethyl-4-(4-phenylpiperazino)-7,8-dihydropteridi
n-6-one;2,2,2-trifluoroacetic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C25H28N6O.C2HF3O2/c1-2-21-25(32)31(17-19-9-5-3-6-
10-19)22-23(28-21)26-18-27-24(22)30-15-13-29(14-16-30)20-11-7-4-8-12-20;3-2(4,
5)1(6)7/h3-12,18,21H,2,13-17H2,1H3,(H,26,27,28);(H,6,7)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "MBUVYUNRAIEKRR-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "542.22532329"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C27H29F3N6O3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "542.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC1C(=O)N(C2=C(N1)N=CN=C2N3CCN(CC3)C4=CC=CC=C4)CC5=CC=CC=
C5.C(=O)(C(F)(F)F)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC1C(=O)N(C2=C(N1)N=CN=C2N3CCN(CC3)C4=CC=CC=C4)CC5=CC=CC=
C5.C(=O)(C(F)(F)F)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 102, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "542.22532329"
      }
    },
    count {
      heavy-atom 39,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 2,
      tautomers -1
    }
  }
}