PC-Compounds ::= {
  {
    id {
      id cid 70530751
    },
    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
      },
      element {
        br,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        18,
        18,
        19,
        19,
        21,
        21,
        21,
        22,
        22,
        22
      },
      aid2 {
        20,
        8,
        14,
        17,
        21,
        17,
        6,
        7,
        9,
        12,
        13,
        8,
        23,
        10,
        11,
        24,
        11,
        25,
        26,
        27,
        28,
        29,
        17,
        30,
        15,
        16,
        18,
        31,
        19,
        32,
        20,
        33,
        20,
        34,
        22,
        35,
        36,
        37,
        38,
        39
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 6,
        ltop 5,
        lbottom 12,
        right 13,
        rtop 17,
        rbottom 30,
        parity any,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 63301, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 45981, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 45981, 10, -4 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 54641, 10, -4 },
              { 2866, 10, -3 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 54641, 10, -4 },
              { 3732, 10, -3 },
              { 2, 10, 0 },
              { 2866, 10, -3 },
              { 63301, 10, -4 },
              { 71962, 10, -4 },
              { 31951, 10, -4 },
              { 6001, 10, -3 },
              { 45981, 10, -4 },
              { 6001, 10, -3 },
              { 4042, 10, -3 },
              { 31951, 10, -4 },
              { 3422, 10, -3 },
              { 6001, 10, -3 },
              { 4269, 10, -3 },
              { 14631, 10, -4 },
              { 4269, 10, -3 },
              { 14631, 10, -4 },
              { 61181, 10, -4 },
              { 57196, 10, -4 },
              { 75062, 10, -4 },
              { 77331, 10, -4 },
              { 68862, 10, -4 }
            },
            y {
              { -525, 10, -2 },
              { -125, 10, -2 },
              { 375, 10, -2 },
              { 375, 10, -2 },
              { 75, 10, -2 },
              { 175, 10, -2 },
              { 25, 10, -2 },
              { -75, 10, -2 },
              { 25, 10, -2 },
              { -125, 10, -2 },
              { -75, 10, -2 },
              { 225, 10, -2 },
              { 225, 10, -2 },
              { -225, 10, -2 },
              { -275, 10, -2 },
              { -275, 10, -2 },
              { 325, 10, -2 },
              { -375, 10, -2 },
              { -375, 10, -2 },
              { -425, 10, -2 },
              { 475, 10, -2 },
              { 525, 10, -2 },
              { 56, 10, -2 },
              { 56, 10, -2 },
              { -187, 10, -2 },
              { -106, 10, -2 },
              { 27869, 10, -4 },
              { 256, 10, -2 },
              { 17131, 10, -4 },
              { 194, 10, -2 },
              { -244, 10, -2 },
              { -244, 10, -2 },
              { -406, 10, -2 },
              { -406, 10, -2 },
              { 53326, 10, -4 },
              { 46423, 10, -4 },
              { 47131, 10, -4 },
              { 556, 10, -2 },
              { 57869, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                5,
                5,
                6,
                7,
                8,
                9,
                10,
                14,
                14,
                15,
                16,
                18,
                19
              },
              aid2 {
                7,
                9,
                13,
                8,
                10,
                11,
                11,
                15,
                16,
                18,
                19,
                20,
                20
              }
            }
          }
        }
      }
    },
    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 { 386, 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 3
      },
      {
        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 '00000371E07830000010000000000000000000000000000000003060
00000000000000014000001A0040000001AC04A09802320E80000400880220D208000208002020
040888000608E80C262284311A823820A4C01108AB1780C0B00E00100100000000000020020000
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 "ethyl 3-[3-(4-bromophenoxy)phenyl]but-2-enoate"
      },
      {
        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 "3-[3-(4-bromophenoxy)phenyl]-2-butenoic acid ethyl ester"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "ethyl 3-[3-(4-bromophenoxy)phenyl]but-2-enoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "ethyl 3-[3-(4-bromophenoxy)phenyl]but-2-enoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "ethyl 3-[3-(4-bromanylphenoxy)phenyl]but-2-enoate"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "3-[3-(4-bromophenoxy)phenyl]but-2-enoic acid ethyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C18H17BrO3/c1-3-21-18(20)11-13(2)14-5-4-6-17(12-1
4)22-16-9-7-15(19)8-10-16/h4-12H,3H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "TYLPOHSKVYVPFW-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 { 54, 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 "360.03611"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C18H17BrO3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "361.2"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCOC(=O)C=C(C)C1=CC(=CC=C1)OC2=CC=C(C=C2)Br"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "CCOC(=O)C=C(C)C1=CC(=CC=C1)OC2=CC=C(C=C2)Br"
      },
      {
        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 { 355, 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 "360.03611"
      }
    },
    count {
      heavy-atom 22,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}