PC-Compounds ::= {
  {
    id {
      id cid 74496915
    },
    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
      },
      element {
        n,
        n,
        n,
        n,
        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
      },
      charge {
        {
          aid 1,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24
      },
      aid2 {
        5,
        6,
        26,
        27,
        10,
        16,
        12,
        16,
        23,
        24,
        7,
        8,
        25,
        9,
        28,
        29,
        10,
        12,
        30,
        31,
        32,
        11,
        13,
        14,
        15,
        17,
        33,
        18,
        34,
        35,
        36,
        37,
        19,
        38,
        20,
        39,
        40,
        41,
        19,
        42,
        43,
        21,
        22,
        23,
        44,
        24,
        45,
        46,
        47
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 7,
        bottom 8,
        below 25,
        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
        },
        conformers {
          {
            x {
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 54641, 10, -4 },
              { 2866, 10, -3 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 2, 10, 0 },
              { 63301, 10, -4 },
              { 3732, 10, -3 },
              { 71962, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 45981, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 42881, 10, -4 },
              { 49081, 10, -4 },
              { 56762, 10, -4 },
              { 60747, 10, -4 },
              { 3176, 10, -3 },
              { 23291, 10, -4 },
              { 2556, 10, -3 },
              { 5135, 10, -3 },
              { 40611, 10, -4 },
              { 231, 10, -2 },
              { 14631, 10, -4 },
              { 169, 10, -2 },
              { 68671, 10, -4 },
              { 68862, 10, -4 },
              { 77331, 10, -4 },
              { 75062, 10, -4 },
              { 40611, 10, -4 },
              { 54641, 10, -4 },
              { 5135, 10, -3 },
              { 23291, 10, -4 },
              { 5135, 10, -3 },
              { 23291, 10, -4 }
            },
            y {
              { 15, 10, -1 },
              { -15, 10, -1 },
              { -15, 10, -1 },
              { -5, 10, 0 },
              { 1, 10, 0 },
              { 2, 10, 0 },
              { -0, 10, 0 },
              { 15, 10, -1 },
              { 3, 10, 0 },
              { -5, 10, -1 },
              { 35, 10, -1 },
              { -5, 10, -1 },
              { 35, 10, -1 },
              { 0, 10, 0 },
              { 45, 10, -1 },
              { -2, 10, 0 },
              { 3, 10, 0 },
              { 45, 10, -1 },
              { 5, 10, 0 },
              { -3, 10, 0 },
              { -35, 10, -1 },
              { -35, 10, -1 },
              { -45, 10, -1 },
              { -45, 10, -1 },
              { 162, 10, -2 },
              { 20369, 10, -4 },
              { 9631, 10, -4 },
              { 14174, 10, -4 },
              { 21077, 10, -4 },
              { 20369, 10, -4 },
              { 181, 10, -2 },
              { 9631, 10, -4 },
              { -19, 10, -2 },
              { 319, 10, -2 },
              { 5369, 10, -4 },
              { 31, 10, -2 },
              { -5369, 10, -4 },
              { 481, 10, -2 },
              { 24631, 10, -4 },
              { 269, 10, -2 },
              { 35369, 10, -4 },
              { 481, 10, -2 },
              { 562, 10, -2 },
              { -319, 10, -2 },
              { -319, 10, -2 },
              { -481, 10, -2 },
              { -481, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                3,
                3,
                4,
                4,
                5,
                7,
                7,
                9,
                9,
                11,
                13,
                15,
                18,
                20,
                20,
                21,
                22
              },
              aid2 {
                10,
                16,
                12,
                16,
                23,
                24,
                8,
                10,
                12,
                11,
                13,
                15,
                18,
                19,
                19,
                21,
                22,
                23,
                24
              }
            }
          }
        }
      }
    },
    charge 1,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 369, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 3
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 1
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 5
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371E07B80000000000000000000000000000000000000003C58
8000000000000001F000001C00100000000C28C11F043F9096C81000A003366764008280293102
A009D8A03864988828E2C0D9D1842408689002C8C8271080800E80000000001000000000000000
200000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-[4-methyl-2-(4-pyridyl)pyrimidin-5-yl]ethyl-(o-tolylmeth
yl)ammonium"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(2-methylphenyl)methyl-[1-(4-methyl-2-pyridin-4-yl-5-pyrim
idinyl)ethyl]ammonium"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(2-methylphenyl)methyl-[1-(4-methyl-2-pyridin-4-ylpyrimidi
n-5-yl)ethyl]azanium"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(2-methylphenyl)methyl-[1-(4-methyl-2-pyridin-4-ylpyrimidi
n-5-yl)ethyl]azanium"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(2-methylphenyl)methyl-[1-(4-methyl-2-pyridin-4-yl-pyrimid
in-5-yl)ethyl]azanium"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "(2-methylbenzyl)-[1-[4-methyl-2-(4-pyridyl)pyrimidin-5-yl]
ethyl]ammonium"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C20H22N4/c1-14-6-4-5-7-18(14)12-22-15(2)19-13-23-
20(24-16(19)3)17-8-10-21-11-9-17/h4-11,13,15,22H,12H2,1-3H3/p+1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "JUPLYLLFDDXGFD-UHFFFAOYSA-O"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 28, 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 "319.19227175"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C20H23N4+"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "319.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=CC=CC=C1C[NH2+]C(C)C2=CN=C(N=C2C)C3=CC=NC=C3"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CC1=CC=CC=C1C[NH2+]C(C)C2=CN=C(N=C2C)C3=CC=NC=C3"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 553, 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 "319.19227175"
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}