PC-Compounds ::= {
  {
    id {
      id cid 67265141
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        7,
        12,
        10,
        16,
        9,
        24,
        6,
        15,
        6,
        8,
        10,
        11,
        9,
        11,
        9,
        28,
        13,
        29,
        14,
        30,
        31,
        15,
        32,
        17,
        18,
        33,
        21,
        22,
        19,
        34,
        20,
        35,
        23,
        36,
        23,
        37,
        25,
        38,
        26,
        39,
        40,
        41,
        42,
        43,
        27,
        44,
        27,
        45,
        46
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46
        },
        conformers {
          {
            x {
              { 45981, 10, -4 },
              { 80785, 10, -4 },
              { 45981, 10, -4 },
              { 80901, 10, -4 },
              { 71962, 10, -4 },
              { 71962, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 80901, 10, -4 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 89962, 10, -4 },
              { 3732, 10, -3 },
              { 89962, 10, -4 },
              { 89387, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 98105, 10, -4 },
              { 89271, 10, -4 },
              { 2, 10, 0 },
              { 45981, 10, -4 },
              { 106707, 10, -4 },
              { 97873, 10, -4 },
              { 106591, 10, -4 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 48101, 10, -4 },
              { 52087, 10, -4 },
              { 95319, 10, -4 },
              { 95319, 10, -4 },
              { 2866, 10, -3 },
              { 4269, 10, -3 },
              { 14631, 10, -4 },
              { 2866, 10, -3 },
              { 98176, 10, -4 },
              { 83867, 10, -4 },
              { 14631, 10, -4 },
              { 52181, 10, -4 },
              { 45981, 10, -4 },
              { 39781, 10, -4 },
              { 112111, 10, -4 },
              { 97802, 10, -4 },
              { 111924, 10, -4 }
            },
            y {
              { -10272, 10, -4 },
              { 20074, 10, -4 },
              { 9728, 10, -4 },
              { -10619, 10, -4 },
              { 4728, 10, -4 },
              { -5272, 10, -4 },
              { -5272, 10, -4 },
              { 9728, 10, -4 },
              { 4728, 10, -4 },
              { 10074, 10, -4 },
              { -10272, 10, -4 },
              { -20272, 10, -4 },
              { 4936, 10, -4 },
              { -25272, 10, -4 },
              { -5481, 10, -4 },
              { 25173, 10, -4 },
              { -20272, 10, -4 },
              { -35272, 10, -4 },
              { -25272, 10, -4 },
              { -40272, 10, -4 },
              { 20274, 10, -4 },
              { 35173, 10, -4 },
              { -35272, 10, -4 },
              { 19728, 10, -4 },
              { 25374, 10, -4 },
              { 40272, 10, -4 },
              { 35373, 10, -4 },
              { 15928, 10, -4 },
              { -16472, 10, -4 },
              { -26098, 10, -4 },
              { -19196, 10, -4 },
              { 8056, 10, -4 },
              { -8601, 10, -4 },
              { -14072, 10, -4 },
              { -38372, 10, -4 },
              { -22172, 10, -4 },
              { -46472, 10, -4 },
              { 14074, 10, -4 },
              { 3821, 10, -3 },
              { -38372, 10, -4 },
              { 19728, 10, -4 },
              { 25928, 10, -4 },
              { 19728, 10, -4 },
              { 22336, 10, -4 },
              { 46472, 10, -4 },
              { 38535, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                5,
                5,
                5,
                6,
                7,
                7,
                8,
                10,
                13,
                14,
                14,
                16,
                16,
                17,
                18,
                19,
                20,
                21,
                22,
                25,
                26
              },
              aid2 {
                6,
                15,
                6,
                8,
                10,
                11,
                9,
                11,
                9,
                13,
                15,
                17,
                18,
                21,
                22,
                19,
                20,
                23,
                23,
                25,
                26,
                27,
                27
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2019.01.04"
        },
        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 { 433, 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 4
      },
      {
        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 0
      },
      {
        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 6
      },
      {
        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 '00000371E07A30000000000000000000000000000000000000003C60
C1000000000000B1F400001E00000000000C0CE19E063EC6F2081400A003346744008288203122
2008D8203EEC980D26E2C4B19B86382AE6C019CAE807F0F0BF0E20400102000240004080020400
048000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "7-benzyloxy-6-methoxy-4-phenoxy-quinoline"
      },
      {
        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 "6-methoxy-4-phenoxy-7-phenylmethoxyquinoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6-methoxy-4-phenoxy-7-phenylmethoxyquinoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6-methoxy-4-phenoxy-7-phenylmethoxyquinoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "6-methoxy-4-phenoxy-7-phenylmethoxy-quinoline"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "7-benzoxy-6-methoxy-4-phenoxy-quinoline"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C23H19NO3/c1-25-22-14-19-20(15-23(22)26-16-17-8-4
-2-5-9-17)24-13-12-21(19)27-18-10-6-3-7-11-18/h2-15H,16H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "SCYREZGRTOPLLT-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2019.06.18"
        },
        value fval { 52, 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 "357.13649347"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C23H19NO3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "357.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "COC1=CC2=C(C=CN=C2C=C1OCC3=CC=CC=C3)OC4=CC=CC=C4"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "COC1=CC2=C(C=CN=C2C=C1OCC3=CC=CC=C3)OC4=CC=CC=C4"
      },
      {
        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 { 406, 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 "357.13649347"
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}