PC-Compounds ::= {
  {
    id {
      id cid 69136523
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        17,
        18,
        18
      },
      aid2 {
        9,
        11,
        13,
        17,
        8,
        18,
        38,
        6,
        8,
        19,
        20,
        14,
        21,
        22,
        8,
        10,
        12,
        10,
        15,
        23,
        13,
        24,
        25,
        16,
        28,
        26,
        27,
        29,
        30,
        31,
        16,
        32,
        33,
        18,
        34,
        35,
        36,
        37
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        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,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38
        },
        conformers {
          {
            x {
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 2, 10, 0 },
              { 71962, 10, -4 },
              { 71962, 10, -4 },
              { 63301, 10, -4 },
              { 63301, 10, -4 },
              { 54641, 10, -4 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 71962, 10, -4 },
              { 3732, 10, -3 },
              { 80622, 10, -4 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 74082, 10, -4 },
              { 78067, 10, -4 },
              { 69841, 10, -4 },
              { 65856, 10, -4 },
              { 49272, 10, -4 },
              { 48101, 10, -4 },
              { 52087, 10, -4 },
              { 352, 10, -2 },
              { 31215, 10, -4 },
              { 77331, 10, -4 },
              { 83722, 10, -4 },
              { 85991, 10, -4 },
              { 77522, 10, -4 },
              { 63301, 10, -4 },
              { 77331, 10, -4 },
              { 2654, 10, -3 },
              { 22554, 10, -4 },
              { 30781, 10, -4 },
              { 34766, 10, -4 },
              { 2, 10, 0 }
            },
            y {
              { 6, 10, -2 },
              { -244, 10, -2 },
              { 356, 10, -2 },
              { -444, 10, -2 },
              { 356, 10, -2 },
              { 456, 10, -2 },
              { 206, 10, -2 },
              { 306, 10, -2 },
              { 56, 10, -2 },
              { 156, 10, -2 },
              { -94, 10, -2 },
              { 156, 10, -2 },
              { -144, 10, -2 },
              { 506, 10, -2 },
              { 6, 10, -2 },
              { 56, 10, -2 },
              { -294, 10, -2 },
              { -394, 10, -2 },
              { 29774, 10, -4 },
              { 36677, 10, -4 },
              { 51426, 10, -4 },
              { 44523, 10, -4 },
              { 187, 10, -2 },
              { -15226, 10, -4 },
              { -8323, 10, -4 },
              { -8574, 10, -4 },
              { -15477, 10, -4 },
              { 187, 10, -2 },
              { 45231, 10, -4 },
              { 537, 10, -2 },
              { 55969, 10, -4 },
              { -56, 10, -2 },
              { 25, 10, -2 },
              { -23574, 10, -4 },
              { -30477, 10, -4 },
              { -45226, 10, -4 },
              { -38323, 10, -4 },
              { -506, 10, -2 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                7,
                7,
                9,
                9,
                12,
                15
              },
              aid2 {
                10,
                12,
                10,
                15,
                16,
                16
              }
            }
          }
        }
      }
    },
    charge 0,
    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 { 23, 10, 1 }
      },
      {
        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 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 9
      },
      {
        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 '00000371E07038000000000000000000000000000000000000003000
00000000000000010000001A00000800000C04A098023206800006008802A05200000208002420
000888010608C80D363284351A823920A4C0110BA9878AC8B08E00000100000000000000020000
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-[3-[2-(2-hydroxyethoxy)ethoxy]phenyl]butan-1-one"
      },
      {
        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-[3-[2-(2-hydroxyethoxy)ethoxy]phenyl]-1-butanone"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-[3-[2-(2-hydroxyethoxy)ethoxy]phenyl]butan-1-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-[3-[2-(2-hydroxyethoxy)ethoxy]phenyl]butan-1-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-[3-[2-(2-hydroxyethyloxy)ethoxy]phenyl]butan-1-one"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "1-[3-[2-(2-hydroxyethoxy)ethoxy]phenyl]butan-1-one"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C14H20O4/c1-2-4-14(16)12-5-3-6-13(11-12)18-10-9-1
7-8-7-15/h3,5-6,11,15H,2,4,7-10H2,1H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "KHBPSCGGXNUNHP-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 { 16, 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 "252.13615911"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C14H20O4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "252.31"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCC(=O)C1=CC(=CC=C1)OCCOCCO"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCCC(=O)C1=CC(=CC=C1)OCCOCCO"
      },
      {
        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 { 558, 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 "252.13615911"
      }
    },
    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
    }
  }
}