PC-Compounds ::= {
  {
    id {
      id cid 46902870
    },
    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
      },
      element {
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        26,
        27,
        27,
        27,
        28,
        29,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35
      },
      aid2 {
        9,
        14,
        12,
        16,
        4,
        11,
        13,
        5,
        15,
        8,
        28,
        29,
        8,
        26,
        10,
        12,
        36,
        11,
        37,
        38,
        39,
        40,
        41,
        42,
        15,
        17,
        16,
        43,
        44,
        18,
        45,
        46,
        23,
        47,
        48,
        20,
        22,
        20,
        21,
        24,
        49,
        25,
        26,
        25,
        50,
        51,
        52,
        53,
        27,
        54,
        55,
        56,
        28,
        57,
        58,
        59,
        60,
        30,
        61,
        62,
        31,
        32,
        33,
        63,
        34,
        64,
        35,
        65,
        35,
        66,
        67
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 1,
        top 10,
        bottom 12,
        below 36,
        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
        },
        conformers {
          {
            x {
              { 3989, 10, -3 },
              { 2, 10, 0 },
              { 43511, 10, -4 },
              { 53511, 10, -4 },
              { 56602, 10, -4 },
              { 43511, 10, -4 },
              { 56602, 10, -4 },
              { 53511, 10, -4 },
              { 35823, 10, -4 },
              { 41701, 10, -4 },
              { 37634, 10, -4 },
              { 25878, 10, -4 },
              { 40421, 10, -4 },
              { 34013, 10, -4 },
              { 48511, 10, -4 },
              { 24067, 10, -4 },
              { 30911, 10, -4 },
              { 48511, 10, -4 },
              { 39851, 10, -4 },
              { 39851, 10, -4 },
              { 48511, 10, -4 },
              { 57172, 10, -4 },
              { 23479, 10, -4 },
              { 31191, 10, -4 },
              { 57172, 10, -4 },
              { 48511, 10, -4 },
              { 22531, 10, -4 },
              { 40421, 10, -4 },
              { 37634, 10, -4 },
              { 41701, 10, -4 },
              { 51646, 10, -4 },
              { 35823, 10, -4 },
              { 55714, 10, -4 },
              { 3989, 10, -3 },
              { 49836, 10, -4 },
              { 41989, 10, -4 },
              { 46008, 10, -4 },
              { 46841, 10, -4 },
              { 33327, 10, -4 },
              { 32494, 10, -4 },
              { 27587, 10, -4 },
              { 20305, 10, -4 },
              { 32304, 10, -4 },
              { 39585, 10, -4 },
              { 18052, 10, -4 },
              { 245, 10, -2 },
              { 33821, 10, -4 },
              { 26025, 10, -4 },
              { 34482, 10, -4 },
              { 62541, 10, -4 },
              { 19331, 10, -4 },
              { 18872, 10, -4 },
              { 27628, 10, -4 },
              { 35176, 10, -4 },
              { 27206, 10, -4 },
              { 62541, 10, -4 },
              { 19431, 10, -4 },
              { 17161, 10, -4 },
              { 25631, 10, -4 },
              { 34525, 10, -4 },
              { 32494, 10, -4 },
              { 33327, 10, -4 },
              { 5529, 10, -3 },
              { 29657, 10, -4 },
              { 6188, 10, -3 },
              { 36246, 10, -4 },
              { 52357, 10, -4 }
            },
            y {
              { -66317, 10, -4 },
              { -64227, 10, -4 },
              { -31866, 10, -4 },
              { -31866, 10, -4 },
              { -22355, 10, -4 },
              { 38911, 10, -4 },
              { 294, 10, -2 },
              { 38911, 10, -4 },
              { -57182, 10, -4 },
              { -49092, 10, -4 },
              { -39956, 10, -4 },
              { -56136, 10, -4 },
              { -22355, 10, -4 },
              { -74407, 10, -4 },
              { -16478, 10, -4 },
              { -73362, 10, -4 },
              { -19265, 10, -4 },
              { -6478, 10, -4 },
              { 8522, 10, -4 },
              { -1478, 10, -4 },
              { 13522, 10, -4 },
              { -1478, 10, -4 },
              { -25956, 10, -4 },
              { 13522, 10, -4 },
              { 8522, 10, -4 },
              { 23522, 10, -4 },
              { 8522, 10, -4 },
              { 294, 10, -2 },
              { 47001, 10, -4 },
              { 56136, 10, -4 },
              { 57182, 10, -4 },
              { 64227, 10, -4 },
              { 66317, 10, -4 },
              { 73362, 10, -4 },
              { 74407, 10, -4 },
              { -5783, 10, -3 },
              { -53552, 10, -4 },
              { -45625, 10, -4 },
              { -35496, 10, -4 },
              { -43423, 10, -4 },
              { -50177, 10, -4 },
              { -53419, 10, -4 },
              { -80367, 10, -4 },
              { -77125, 10, -4 },
              { -74862, 10, -4 },
              { -79547, 10, -4 },
              { -13791, 10, -4 },
              { -15448, 10, -4 },
              { -4578, 10, -4 },
              { -4578, 10, -4 },
              { -21349, 10, -4 },
              { -30105, 10, -4 },
              { -30564, 10, -4 },
              { 18272, 10, -4 },
              { 18272, 10, -4 },
              { 11622, 10, -4 },
              { 13892, 10, -4 },
              { 5422, 10, -4 },
              { 3153, 10, -4 },
              { 27484, 10, -4 },
              { 50468, 10, -4 },
              { 42541, 10, -4 },
              { 52166, 10, -4 },
              { 63579, 10, -4 },
              { 66965, 10, -4 },
              { 78378, 10, -4 },
              { 80071, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                4,
                5,
                6,
                6,
                7,
                7,
                9,
                13,
                18,
                18,
                19,
                19,
                21,
                22,
                26,
                30,
                30,
                31,
                32,
                33,
                34
              },
              aid2 {
                4,
                13,
                5,
                15,
                8,
                28,
                8,
                26,
                10,
                15,
                20,
                22,
                20,
                21,
                25,
                25,
                28,
                31,
                32,
                33,
                34,
                35,
                35
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2010.09.21"
        },
        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 { 635, 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 6
      },
      {
        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 0
      },
      {
        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 9
      },
      {
        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 '00000371F07BB000000000000000000000000000000162C000003460
8000000000000001F400001E00080000000C1CE19E063E8092080400A203346744008204043192
0018D8203874980960A2C09111962008668000CAC8073080C00EC0000200001000008000040000
200000000000000000'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 "4-[4-(1-benzyltriazol-4-yl)-3-ethyl-phenyl]-1-[2-(1,4-diox
an-2-yl)ethyl]-5-ethyl-triazole"
      },
      {
        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 "1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyl-4-[3-ethyl-4-[1-(phen
ylmethyl)-4-triazolyl]phenyl]triazole"
      },
      {
        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 "4-[4-(1-benzyltriazol-4-yl)-3-ethylphenyl]-1-[2-(1,4-dioxa
n-2-yl)ethyl]-5-ethyltriazole"
      },
      {
        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 "4-[4-(1-benzyltriazol-4-yl)-3-ethylphenyl]-1-[2-(1,4-dioxa
n-2-yl)ethyl]-5-ethyltriazole"
      },
      {
        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 "1-[2-(1,4-dioxan-2-yl)ethyl]-5-ethyl-4-[3-ethyl-4-[1-(phen
ylmethyl)-1,2,3-triazol-4-yl]phenyl]-1,2,3-triazole"
      },
      {
        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 "4-[4-(1-benzyltriazol-4-yl)-3-ethyl-phenyl]-1-[2-(1,4-diox
an-2-yl)ethyl]-5-ethyl-triazole"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C27H32N6O2/c1-3-21-16-22(27-26(4-2)33(31-29-27)13
-12-23-19-34-14-15-35-23)10-11-24(21)25-18-32(30-28-25)17-20-8-6-5-7-9-20/h5-1
1,16,18,23H,3-4,12-15,17,19H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "LJBZTWYIOMDNMZ-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 38, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "472.25867428"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C27H32N6O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "472.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC1=C(C=CC(=C1)C2=C(N(N=N2)CCC3COCCO3)CC)C4=CN(N=N4)CC5=C
C=CC=C5"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC1=C(C=CC(=C1)C2=C(N(N=N2)CCC3COCCO3)CC)C4=CN(N=N4)CC5=C
C=CC=C5"
      },
      {
        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 { 799, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "472.25867428"
      }
    },
    count {
      heavy-atom 35,
      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 1,
      tautomers -1
    }
  }
}