PC-Compounds ::= {
  {
    id {
      id cid 10222
    },
    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
      },
      element {
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        18
      },
      aid2 {
        4,
        5,
        8,
        3,
        13,
        14,
        19,
        7,
        9,
        7,
        10,
        6,
        15,
        11,
        12,
        20,
        9,
        21,
        22,
        11,
        23,
        24,
        16,
        18,
        25,
        26,
        27,
        28,
        29,
        30,
        17,
        31,
        17,
        32,
        33,
        34,
        35,
        36
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36
        },
        conformers {
          {
            x {
              { 5532, 10, -3 },
              { 2868, 10, -3 },
              { 3732, 10, -3 },
              { 5532, 10, -3 },
              { 63981, 10, -4 },
              { 72641, 10, -4 },
              { 46381, 10, -4 },
              { 46381, 10, -4 },
              { 3732, 10, -3 },
              { 63981, 10, -4 },
              { 72641, 10, -4 },
              { 81741, 10, -4 },
              { 2, 10, 0 },
              { 28718, 10, -4 },
              { 6382, 10, -3 },
              { 81821, 10, -4 },
              { 728, 10, -2 },
              { 90343, 10, -4 },
              { 23322, 10, -4 },
              { 46453, 10, -4 },
              { 46453, 10, -4 },
              { 31963, 10, -4 },
              { 63981, 10, -4 },
              { 7801, 10, -3 },
              { 23079, 10, -4 },
              { 14619, 10, -4 },
              { 16921, 10, -4 },
              { 22518, 10, -4 },
              { 28742, 10, -4 },
              { 34918, 10, -4 },
              { 58415, 10, -4 },
              { 87203, 10, -4 },
              { 72777, 10, -4 },
              { 87181, 10, -4 },
              { 95676, 10, -4 },
              { 93505, 10, -4 }
            },
            y {
              { 2274, 10, -4 },
              { -12967, 10, -4 },
              { -7934, 10, -4 },
              { -7726, 10, -4 },
              { 7274, 10, -4 },
              { 2274, 10, -4 },
              { -13072, 10, -4 },
              { 7621, 10, -4 },
              { 2483, 10, -4 },
              { -12726, 10, -4 },
              { -7726, 10, -4 },
              { 7343, 10, -4 },
              { -8001, 10, -4 },
              { -22967, 10, -4 },
              { 1769, 10, -3 },
              { 17759, 10, -4 },
              { 22967, 10, -4 },
              { 2243, 10, -4 },
              { -16088, 10, -4 },
              { -19272, 10, -4 },
              { 13821, 10, -4 },
              { 5603, 10, -4 },
              { -18926, 10, -4 },
              { -10826, 10, -4 },
              { -2619, 10, -4 },
              { -4921, 10, -4 },
              { -13382, 10, -4 },
              { -22991, 10, -4 },
              { -29167, 10, -4 },
              { -22943, 10, -4 },
              { 20727, 10, -4 },
              { 20838, 10, -4 },
              { 29167, 10, -4 },
              { -309, 10, -3 },
              { -919, 10, -4 },
              { 7576, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                1,
                1,
                1,
                3,
                3,
                4,
                4,
                5,
                5,
                6,
                6,
                8,
                10,
                12,
                15,
                16
              },
              aid2 {
                4,
                5,
                8,
                7,
                9,
                7,
                10,
                6,
                15,
                11,
                12,
                9,
                11,
                16,
                17,
                17
              }
            }
          }
        }
      }
    },
    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 { 28, 10, 1 }
      },
      {
        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 0
      },
      {
        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 1
      },
      {
        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 '00000371E07800000000000000000000000000000000000000003060
C0000000000000C15400001800000000000D008018003200C00000008002204200000200002000
000888000000880820228011108020002080000888070080C00EC0000200001000008000040000
200000000000000000'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 "7-isopropyl-1-methyl-phenanthrene"
      },
      {
        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 "1-methyl-7-propan-2-ylphenanthrene"
      },
      {
        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 "1-methyl-7-propan-2-ylphenanthrene"
      },
      {
        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 "1-methyl-7-propan-2-ylphenanthrene"
      },
      {
        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 "1-methyl-7-propan-2-yl-phenanthrene"
      },
      {
        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 "7-isopropyl-1-methyl-phenanthrene"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C18H18/c1-12(2)14-7-10-17-15(11-14)8-9-16-13(3)5-
4-6-18(16)17/h4-12H,1-3H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "NXLOLUFNDSBYTP-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 65, 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 "234.140850574"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C18H18"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "234.3"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CC1=C2C=CC3=C(C2=CC=C1)C=CC(=C3)C(C)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=C2C=CC3=C(C2=CC=C1)C=CC(=C3)C(C)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 { 0, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "234.140850574"
      }
    },
    count {
      heavy-atom 18,
      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
    }
  }
}