PC-Compounds ::= {
  {
    id {
      id cid 73957
    },
    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,
        47,
        48,
        49,
        50
      },
      element {
        cl,
        o,
        o,
        o,
        n,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        22,
        22
      },
      aid2 {
        50,
        9,
        10,
        12,
        13,
        15,
        19,
        6,
        7,
        8,
        9,
        23,
        24,
        10,
        25,
        26,
        11,
        27,
        28,
        29,
        30,
        31,
        32,
        12,
        33,
        34,
        35,
        36,
        17,
        18,
        15,
        16,
        37,
        38,
        39,
        40,
        22,
        41,
        42,
        20,
        43,
        21,
        44,
        20,
        21,
        45,
        46,
        47,
        48,
        49
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50
        },
        conformers {
          {
            x {
              { 75607, 10, -4 },
              { 40841, 10, -4 },
              { 23521, 10, -4 },
              { 23521, 10, -4 },
              { 40841, 10, -4 },
              { 49501, 10, -4 },
              { 32181, 10, -4 },
              { 40841, 10, -4 },
              { 49501, 10, -4 },
              { 32181, 10, -4 },
              { 32181, 10, -4 },
              { 32181, 10, -4 },
              { 23521, 10, -4 },
              { 1486, 10, -3 },
              { 1486, 10, -3 },
              { 62, 10, -2 },
              { 1486, 10, -3 },
              { 32181, 10, -4 },
              { 23521, 10, -4 },
              { 1486, 10, -3 },
              { 32181, 10, -4 },
              { 62, 10, -2 },
              { 51622, 10, -4 },
              { 55607, 10, -4 },
              { 26075, 10, -4 },
              { 3006, 10, -3 },
              { 42962, 10, -4 },
              { 46947, 10, -4 },
              { 55607, 10, -4 },
              { 51622, 10, -4 },
              { 3006, 10, -3 },
              { 26075, 10, -4 },
              { 3006, 10, -3 },
              { 26075, 10, -4 },
              { 34301, 10, -4 },
              { 38287, 10, -4 },
              { 16981, 10, -4 },
              { 20966, 10, -4 },
              { 1274, 10, -3 },
              { 8754, 10, -4 },
              { 4079, 10, -4 },
              { 94, 10, -4 },
              { 9491, 10, -4 },
              { 3755, 10, -3 },
              { 9491, 10, -4 },
              { 3755, 10, -3 },
              { 0, 10, 0 },
              { 62, 10, -2 },
              { 124, 10, -2 },
              { 85607, 10, -4 }
            },
            y {
              { 61013, 10, -4 },
              { 1262, 10, -2 },
              { 762, 10, -2 },
              { 362, 10, -2 },
              { 1062, 10, -2 },
              { 1112, 10, -2 },
              { 1112, 10, -2 },
              { 962, 10, -2 },
              { 1212, 10, -2 },
              { 1212, 10, -2 },
              { 912, 10, -2 },
              { 812, 10, -2 },
              { 662, 10, -2 },
              { 212, 10, -2 },
              { 312, 10, -2 },
              { 162, 10, -2 },
              { 612, 10, -2 },
              { 612, 10, -2 },
              { 462, 10, -2 },
              { 512, 10, -2 },
              { 512, 10, -2 },
              { 62, 10, -2 },
              { 105374, 10, -4 },
              { 112277, 10, -4 },
              { 112277, 10, -4 },
              { 105374, 10, -4 },
              { 90374, 10, -4 },
              { 97277, 10, -4 },
              { 120123, 10, -4 },
              { 127026, 10, -4 },
              { 127026, 10, -4 },
              { 120123, 10, -4 },
              { 97026, 10, -4 },
              { 90123, 10, -4 },
              { 75374, 10, -4 },
              { 82277, 10, -4 },
              { 15374, 10, -4 },
              { 22277, 10, -4 },
              { 37026, 10, -4 },
              { 30123, 10, -4 },
              { 22026, 10, -4 },
              { 15123, 10, -4 },
              { 643, 10, -2 },
              { 643, 10, -2 },
              { 481, 10, -2 },
              { 481, 10, -2 },
              { 62, 10, -2 },
              { 0, 10, 0 },
              { 62, 10, -2 },
              { 61013, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                13,
                13,
                17,
                18,
                19,
                19
              },
              aid2 {
                17,
                18,
                20,
                21,
                20,
                21
              }
            }
          }
        }
      }
    },
    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 { 248, 10, 0 }
      },
      {
        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 4
      },
      {
        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 1
      },
      {
        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 9
      },
      {
        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 '00000371E07A30000400000000000000000000000000000000003C40
00000000000000010000001E00000000000804E190063206830004008000204200000208002020
000888000E08880E262284311A873820A6C01198A807C040000001000000000000000200000000
000000000000000000'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 "4-[3-(4-butoxyphenoxy)propyl]morpholine;hydrochloride"
      },
      {
        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 "4-[3-(4-butoxyphenoxy)propyl]morpholine;hydrochloride"
      },
      {
        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 "4-[3-(4-butoxyphenoxy)propyl]morpholine;hydrochloride"
      },
      {
        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 "4-[3-(4-butoxyphenoxy)propyl]morpholine;hydrochloride"
      },
      {
        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 "4-[3-(4-butoxyphenoxy)propyl]morpholine;hydrochloride"
      },
      {
        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 "4-[3-(4-butoxyphenoxy)propyl]morpholine;hydrochloride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C17H27NO3.ClH/c1-2-3-12-20-16-5-7-17(8-6-16)21-13
-4-9-18-10-14-19-15-11-18;/h5-8H,2-4,9-15H2,1H3;1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "SYCBXBCPLUFJID-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "329.1757714"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C17H28ClNO3"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "329.9"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCCOC1=CC=C(C=C1)OCCCN2CCOCC2.Cl"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CCCCOC1=CC=C(C=C1)OCCCN2CCOCC2.Cl"
      },
      {
        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 { 309, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "329.1757714"
      }
    },
    count {
      heavy-atom 22,
      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 2,
      tautomers -1
    }
  }
}