PC-Compounds ::= {
  {
    id {
      id cid 68858416
    },
    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
      },
      element {
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20
      },
      aid2 {
        7,
        9,
        11,
        14,
        4,
        5,
        21,
        22,
        6,
        8,
        10,
        23,
        24,
        7,
        25,
        12,
        13,
        26,
        11,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        13,
        34,
        35,
        15,
        36,
        37,
        16,
        17,
        18,
        38,
        19,
        39,
        20,
        40,
        20,
        41,
        42
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 45981, 10, -4 },
              { 63301, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 2, 10, 0 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 71962, 10, -4 },
              { 80622, 10, -4 },
              { 80622, 10, -4 },
              { 89282, 10, -4 },
              { 89282, 10, -4 },
              { 2654, 10, -3 },
              { 22554, 10, -4 },
              { 30781, 10, -4 },
              { 34766, 10, -4 },
              { 31951, 10, -4 },
              { 45981, 10, -4 },
              { 56762, 10, -4 },
              { 60747, 10, -4 },
              { 169, 10, -2 },
              { 14631, 10, -4 },
              { 231, 10, -2 },
              { 5252, 10, -3 },
              { 48535, 10, -4 },
              { 6001, 10, -3 },
              { 6001, 10, -3 },
              { 61181, 10, -4 },
              { 57196, 10, -4 },
              { 66592, 10, -4 },
              { 80622, 10, -4 },
              { 80622, 10, -4 },
              { 94651, 10, -4 },
              { 94651, 10, -4 }
            },
            y {
              { -25, 10, -2 },
              { 175, 10, -2 },
              { -325, 10, -2 },
              { -275, 10, -2 },
              { -425, 10, -2 },
              { -175, 10, -2 },
              { -125, 10, -2 },
              { -325, 10, -2 },
              { 25, 10, -2 },
              { -475, 10, -2 },
              { 125, 10, -2 },
              { -175, 10, -2 },
              { -275, 10, -2 },
              { 275, 10, -2 },
              { 325, 10, -2 },
              { 425, 10, -2 },
              { 275, 10, -2 },
              { 475, 10, -2 },
              { 325, 10, -2 },
              { 425, 10, -2 },
              { -26674, 10, -4 },
              { -33577, 10, -4 },
              { -48326, 10, -4 },
              { -41423, 10, -4 },
              { -144, 10, -2 },
              { -387, 10, -2 },
              { -3326, 10, -4 },
              { 3577, 10, -4 },
              { -42131, 10, -4 },
              { -506, 10, -2 },
              { -52869, 10, -4 },
              { 18326, 10, -4 },
              { 11423, 10, -4 },
              { -144, 10, -2 },
              { -306, 10, -2 },
              { 33326, 10, -4 },
              { 26423, 10, -4 },
              { 456, 10, -2 },
              { 213, 10, -2 },
              { 537, 10, -2 },
              { 294, 10, -2 },
              { 456, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                4,
                4,
                6,
                7,
                8,
                12,
                15,
                15,
                16,
                17,
                18,
                19
              },
              aid2 {
                6,
                8,
                7,
                12,
                13,
                13,
                16,
                17,
                18,
                19,
                20,
                20
              }
            }
          }
        }
      }
    },
    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 { 236, 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 2
      },
      {
        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 8
      },
      {
        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 '00000371E07830000000000000000000000000000000000000003060
00000000000000014000001A00000000000C04A098023206800004008002204200000208002020
000888000608880D262284311A823820A4C0110AA80780C0B00E00000100000000000000020000
000000000000000000'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-(2-benzyloxyethoxy)-3-propyl-benzene"
      },
      {
        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 "1-(2-phenylmethoxyethoxy)-3-propylbenzene"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-(2-phenylmethoxyethoxy)-3-propylbenzene"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-(2-phenylmethoxyethoxy)-3-propylbenzene"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-(2-phenylmethoxyethoxy)-3-propyl-benzene"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-(2-benzoxyethoxy)-3-propyl-benzene"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C18H22O2/c1-2-7-16-10-6-11-18(14-16)20-13-12-19-1
5-17-8-4-3-5-9-17/h3-6,8-11,14H,2,7,12-13,15H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "FMIMJJFADCMBMD-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 { 46, 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 "270.161979940"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C18H22O2"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "270.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCC1=CC(=CC=C1)OCCOCC2=CC=CC=C2"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCC1=CC(=CC=C1)OCCOCC2=CC=CC=C2"
      },
      {
        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 { 185, 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 "270.161979940"
      }
    },
    count {
      heavy-atom 20,
      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
    }
  }
}