PC-Compounds ::= {
  {
    id {
      id cid 65237
    },
    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
      },
      element {
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        16
      },
      aid2 {
        3,
        11,
        4,
        12,
        4,
        5,
        6,
        7,
        9,
        8,
        10,
        8,
        17,
        18,
        13,
        19,
        14,
        20,
        13,
        15,
        14,
        16,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28
      },
      order {
        single,
        double,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { 37702, 10, -4 },
              { 55141, 10, -4 },
              { 46641, 10, -4 },
              { 55301, 10, -4 },
              { 46641, 10, -4 },
              { 63961, 10, -4 },
              { 55301, 10, -4 },
              { 63961, 10, -4 },
              { 37702, 10, -4 },
              { 73062, 10, -4 },
              { 28641, 10, -4 },
              { 64121, 10, -4 },
              { 28641, 10, -4 },
              { 73142, 10, -4 },
              { 2, 10, 0 },
              { 64082, 10, -4 },
              { 55301, 10, -4 },
              { 69331, 10, -4 },
              { 37773, 10, -4 },
              { 78395, 10, -4 },
              { 23284, 10, -4 },
              { 78523, 10, -4 },
              { 23121, 10, -4 },
              { 14643, 10, -4 },
              { 16879, 10, -4 },
              { 70282, 10, -4 },
              { 64059, 10, -4 },
              { 57882, 10, -4 }
            },
            y {
              { -2326, 10, -4 },
              { 7742, 10, -4 },
              { -7673, 10, -4 },
              { -2673, 10, -4 },
              { -17673, 10, -4 },
              { -7673, 10, -4 },
              { -22673, 10, -4 },
              { -17673, 10, -4 },
              { -2302, 10, -3 },
              { -2604, 10, -4 },
              { -7465, 10, -4 },
              { 1302, 10, -3 },
              { -17881, 10, -4 },
              { 7811, 10, -4 },
              { -2431, 10, -4 },
              { 2302, 10, -3 },
              { -28873, 10, -4 },
              { -20773, 10, -4 },
              { -29219, 10, -4 },
              { -5766, 10, -4 },
              { -21002, 10, -4 },
              { 10891, 10, -4 },
              { 2926, 10, -4 },
              { 689, 10, -4 },
              { -7789, 10, -4 },
              { 23044, 10, -4 },
              { 2922, 10, -3 },
              { 22996, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                2,
                2,
                3,
                3,
                4,
                5,
                5,
                6,
                6,
                7,
                9,
                10,
                11,
                12
              },
              aid2 {
                3,
                11,
                4,
                12,
                4,
                5,
                6,
                7,
                9,
                8,
                10,
                8,
                13,
                14,
                13,
                14
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.10.14"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 227, 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 "2021.10.14"
        },
        value ival 2
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        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 "2021.10.14"
        },
        value ival 0
      },
      {
        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 "2021.10.14"
        },
        value binary '00000371C07300000000000000000000000000000000000000003C58
80000000000000B1FE00001C00000000000C08811E0032C0F2081000A003246244008280242112
200898203074980860E2C09191942008608000C8C8071080C00E40000040000200208000008000
040040000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2,9-dimethyl-1,10-phenanthroline"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2,9-dimethyl-1,10-phenanthroline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2,9-dimethyl-1,10-phenanthroline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2,9-dimethyl-1,10-phenanthroline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2,9-dimethyl-1,10-phenanthroline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "2,9-dimethyl-1,10-phenanthroline"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C14H12N2/c1-9-3-5-11-7-8-12-6-4-10(2)16-14(12)13(
11)15-9/h3-8H,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "IYRGXJIJGHOCFS-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 33, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "208.100048391"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C14H12N2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "208.26"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=NC2=C(C=C1)C=CC3=C2N=C(C=C3)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=NC2=C(C=C1)C=CC3=C2N=C(C=C3)C"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.10.14"
        },
        value fval { 258, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "208.100048391"
      }
    },
    count {
      heavy-atom 16,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}