PC-Compounds ::= {
  {
    id {
      id cid 16250657
    },
    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,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 6,
          value -1
        },
        {
          aid 14,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        5,
        5,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        29,
        31,
        31,
        32,
        32,
        33,
        33,
        33,
        34,
        34,
        34,
        35,
        35,
        36,
        37
      },
      aid2 {
        3,
        4,
        13,
        21,
        20,
        52,
        22,
        25,
        14,
        14,
        37,
        68,
        38,
        69,
        37,
        38,
        15,
        16,
        19,
        17,
        18,
        30,
        17,
        39,
        40,
        18,
        41,
        42,
        43,
        44,
        45,
        46,
        20,
        47,
        48,
        22,
        49,
        23,
        24,
        50,
        51,
        27,
        53,
        28,
        54,
        26,
        31,
        29,
        32,
        30,
        55,
        30,
        56,
        33,
        34,
        57,
        35,
        58,
        36,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        36,
        66,
        67,
        38
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        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,
        double,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 20,
        above 2,
        top 19,
        bottom 22,
        below 49,
        parity any,
        type tetrahedral
      }
    },
    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,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69
        },
        conformers {
          {
            x {
              { 71486, 10, -4 },
              { 88806, 10, -4 },
              { 81486, 10, -4 },
              { 61486, 10, -4 },
              { 88806, 10, -4 },
              { 62825, 10, -4 },
              { 80146, 10, -4 },
              { 5369, 10, -4 },
              { 3135, 10, -3 },
              { 1403, 10, -3 },
              { 2269, 10, -3 },
              { 71486, 10, -4 },
              { 71486, 10, -4 },
              { 71486, 10, -4 },
              { 80146, 10, -4 },
              { 62825, 10, -4 },
              { 80146, 10, -4 },
              { 62825, 10, -4 },
              { 71486, 10, -4 },
              { 80146, 10, -4 },
              { 71486, 10, -4 },
              { 80146, 10, -4 },
              { 80146, 10, -4 },
              { 62825, 10, -4 },
              { 88806, 10, -4 },
              { 80146, 10, -4 },
              { 80146, 10, -4 },
              { 62825, 10, -4 },
              { 71486, 10, -4 },
              { 71486, 10, -4 },
              { 97466, 10, -4 },
              { 80146, 10, -4 },
              { 62825, 10, -4 },
              { 71486, 10, -4 },
              { 97466, 10, -4 },
              { 88806, 10, -4 },
              { 1403, 10, -3 },
              { 2269, 10, -3 },
              { 86252, 10, -4 },
              { 82266, 10, -4 },
              { 60705, 10, -4 },
              { 5672, 10, -3 },
              { 82266, 10, -4 },
              { 86252, 10, -4 },
              { 5672, 10, -3 },
              { 60705, 10, -4 },
              { 69365, 10, -4 },
              { 6538, 10, -3 },
              { 80146, 10, -4 },
              { 78025, 10, -4 },
              { 7404, 10, -3 },
              { 94175, 10, -4 },
              { 85515, 10, -4 },
              { 57456, 10, -4 },
              { 85515, 10, -4 },
              { 57456, 10, -4 },
              { 71486, 10, -4 },
              { 102836, 10, -4 },
              { 74776, 10, -4 },
              { 65925, 10, -4 },
              { 57456, 10, -4 },
              { 59725, 10, -4 },
              { 65286, 10, -4 },
              { 71486, 10, -4 },
              { 77686, 10, -4 },
              { 102836, 10, -4 },
              { 88806, 10, -4 },
              { 0, 10, 0 },
              { 3672, 10, -3 }
            },
            y {
              { 45, 10, -1 },
              { 85, 10, -1 },
              { 45, 10, -1 },
              { 45, 10, -1 },
              { 105, 10, -1 },
              { 0, 10, 0 },
              { 0, 10, 0 },
              { 731, 10, -2 },
              { 681, 10, -2 },
              { 581, 10, -2 },
              { 831, 10, -2 },
              { 75, 10, -1 },
              { 55, 10, -1 },
              { 5, 10, -1 },
              { 7, 10, 0 },
              { 7, 10, 0 },
              { 6, 10, 0 },
              { 6, 10, 0 },
              { 85, 10, -1 },
              { 9, 10, 0 },
              { 35, 10, -1 },
              { 1, 10, 1 },
              { 3, 10, 0 },
              { 3, 10, 0 },
              { 115, 10, -1 },
              { 12, 10, 0 },
              { 2, 10, 0 },
              { 2, 10, 0 },
              { 115, 10, -1 },
              { 15, 10, -1 },
              { 12, 10, 0 },
              { 13, 10, 0 },
              { 12, 10, 0 },
              { 105, 10, -1 },
              { 13, 10, 0 },
              { 135, 10, -1 },
              { 681, 10, -2 },
              { 731, 10, -2 },
              { 68923, 10, -4 },
              { 75826, 10, -4 },
              { 75826, 10, -4 },
              { 68923, 10, -4 },
              { 54174, 10, -4 },
              { 61077, 10, -4 },
              { 61077, 10, -4 },
              { 54174, 10, -4 },
              { 90826, 10, -4 },
              { 83923, 10, -4 },
              { 838, 10, -2 },
              { 105826, 10, -4 },
              { 98923, 10, -4 },
              { 881, 10, -2 },
              { 331, 10, -2 },
              { 331, 10, -2 },
              { 169, 10, -2 },
              { 169, 10, -2 },
              { 1212, 10, -2 },
              { 1169, 10, -2 },
              { 1331, 10, -2 },
              { 125369, 10, -4 },
              { 1231, 10, -2 },
              { 114631, 10, -4 },
              { 105, 10, -1 },
              { 988, 10, -2 },
              { 105, 10, -1 },
              { 1331, 10, -2 },
              { 1412, 10, -2 },
              { 7, 10, 0 },
              { 712, 10, -2 }
            },
            style {
              annotation {
                wavy,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                20,
                21,
                21,
                23,
                24,
                25,
                25,
                26,
                27,
                28,
                31,
                32,
                35
              },
              aid2 {
                2,
                23,
                24,
                27,
                28,
                26,
                31,
                32,
                30,
                30,
                35,
                36,
                36
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2021.05.07"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 763, 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 "2021.05.07"
        },
        value ival 12
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value ival 3
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        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 "2021.05.07"
        },
        value binary '00000371E07B3C004000000000000000000000000000000000003C60
80000000000000014000001E04044800000D1CE1D80632CF83104602890224D24B72C208102022
002888184E6C8A0F762284B19B963820E6C0119BE80790C0E00E80040000000800000008000000
100000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-(2-isopropylphenoxy)-3-[4-(4-nitrophenyl)sulfonylpiperaz
in-1-yl]propan-2-ol;oxalic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-[4-(4-nitrophenyl)sulfonyl-1-piperazinyl]-3-(2-propan-2-
ylphenoxy)-2-propanol;oxalic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2-propan-2-
ylphenoxy)propan-2-ol;oxalic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2-propan-2-
ylphenoxy)propan-2-ol;oxalic acid"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "ethanedioic
 acid;1-[4-(4-nitrophenyl)sulfonylpiperazin-1-yl]-3-(2-propan-2-ylphenoxy)prop
an-2-ol"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.7.0",
          software "Lexichem TK",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "1-(2-isopropylphenoxy)-3-(4-nosylpiperazino)propan-2-ol;ox
alic acid"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C22H29N3O6S.C2H2O4/c1-17(2)21-5-3-4-6-22(21)31-16
-19(26)15-23-11-13-24(14-12-23)32(29,30)20-9-7-18(8-10-20)25(27)28;3-1(4)2(5)6
/h3-10,17,19,26H,11-16H2,1-2H3;(H,3,4)(H,5,6)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "HBRNHWFXLRFTDA-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "553.17301537"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C24H31N3O10S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "553.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(C)C1=CC=CC=C1OCC(CN2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)[N+](
=O)[O-])O.C(=O)(C(=O)O)O"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CC(C)C1=CC=CC=C1OCC(CN2CCN(CC2)S(=O)(=O)C3=CC=C(C=C3)[N+](
=O)[O-])O.C(=O)(C(=O)O)O"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 199, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "553.17301537"
      }
    },
    count {
      heavy-atom 38,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 2,
      tautomers -1
    }
  }
}