PC-Compounds ::= {
  {
    id {
      id cid 67563092
    },
    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,
        70
      },
      element {
        cl,
        s,
        o,
        o,
        o,
        o,
        o,
        n,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        29,
        30,
        31,
        31,
        33,
        34,
        35,
        35,
        36,
        36,
        37,
        37,
        39,
        39,
        39
      },
      aid2 {
        38,
        34,
        38,
        20,
        11,
        33,
        32,
        35,
        32,
        35,
        70,
        15,
        16,
        17,
        12,
        20,
        50,
        21,
        22,
        25,
        28,
        13,
        14,
        40,
        15,
        41,
        42,
        16,
        43,
        44,
        45,
        46,
        47,
        48,
        18,
        19,
        49,
        51,
        52,
        53,
        54,
        55,
        56,
        21,
        23,
        24,
        26,
        24,
        57,
        27,
        28,
        58,
        59,
        30,
        60,
        29,
        61,
        31,
        30,
        32,
        62,
        33,
        63,
        34,
        36,
        39,
        64,
        37,
        65,
        38,
        66,
        67,
        68,
        69
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 35,
        above 5,
        top 7,
        bottom 39,
        below 64,
        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,
          70
        },
        conformers {
          {
            x {
              { 34208, 10, -4 },
              { 52002, 10, -4 },
              { 107629, 10, -4 },
              { 76666, 10, -4 },
              { 4269, 10, -3 },
              { 5135, 10, -3 },
              { 25369, 10, -4 },
              { 92629, 10, -4 },
              { 107629, 10, -4 },
              { 86793, 10, -4 },
              { 85317, 10, -4 },
              { 102629, 10, -4 },
              { 92629, 10, -4 },
              { 107629, 10, -4 },
              { 87629, 10, -4 },
              { 102629, 10, -4 },
              { 87629, 10, -4 },
              { 92629, 10, -4 },
              { 77629, 10, -4 },
              { 102629, 10, -4 },
              { 92629, 10, -4 },
              { 77331, 10, -4 },
              { 86793, 10, -4 },
              { 77331, 10, -4 },
              { 899, 10, -2 },
              { 68671, 10, -4 },
              { 68671, 10, -4 },
              { 83221, 10, -4 },
              { 6001, 10, -3 },
              { 6001, 10, -3 },
              { 73274, 10, -4 },
              { 5135, 10, -3 },
              { 69223, 10, -4 },
              { 59445, 10, -4 },
              { 3403, 10, -3 },
              { 55393, 10, -4 },
              { 45446, 10, -4 },
              { 4335, 10, -3 },
              { 3403, 10, -3 },
              { 99529, 10, -4 },
              { 86803, 10, -4 },
              { 93706, 10, -4 },
              { 112379, 10, -4 },
              { 112379, 10, -4 },
              { 8288, 10, -3 },
              { 8288, 10, -3 },
              { 108455, 10, -4 },
              { 101553, 10, -4 },
              { 93829, 10, -4 },
              { 113829, 10, -4 },
              { 97998, 10, -4 },
              { 95729, 10, -4 },
              { 8726, 10, -3 },
              { 77629, 10, -4 },
              { 71429, 10, -4 },
              { 77629, 10, -4 },
              { 88719, 10, -4 },
              { 93725, 10, -4 },
              { 95369, 10, -4 },
              { 68671, 10, -4 },
              { 68671, 10, -4 },
              { 54641, 10, -4 },
              { 70165, 10, -4 },
              { 3403, 10, -3 },
              { 58503, 10, -4 },
              { 41306, 10, -4 },
              { 4023, 10, -3 },
              { 3403, 10, -3 },
              { 2783, 10, -3 },
              { 2, 10, 0 }
            },
            y {
              { -33298, 10, -4 },
              { -32334, 10, -4 },
              { -12467, 10, -4 },
              { -43595, 10, -4 },
              { 1193, 10, -4 },
              { 16194, 10, -4 },
              { 1193, 10, -4 },
              { 30834, 10, -4 },
              { 4854, 10, -4 },
              { -11854, 10, -4 },
              { -3858, 10, -3 },
              { 13514, 10, -4 },
              { 13514, 10, -4 },
              { 22174, 10, -4 },
              { 22174, 10, -4 },
              { 30834, 10, -4 },
              { 39495, 10, -4 },
              { 48155, 10, -4 },
              { 39495, 10, -4 },
              { -3807, 10, -4 },
              { -3807, 10, -4 },
              { -8807, 10, -4 },
              { 4241, 10, -4 },
              { 1193, 10, -4 },
              { -21359, 10, -4 },
              { -13806, 10, -4 },
              { 6193, 10, -4 },
              { -28802, 10, -4 },
              { 1193, 10, -4 },
              { -8807, 10, -4 },
              { -27774, 10, -4 },
              { 6193, 10, -4 },
              { -36916, 10, -4 },
              { -39012, 10, -4 },
              { 6193, 10, -4 },
              { -48155, 10, -4 },
              { -47127, 10, -4 },
              { -37349, 10, -4 },
              { 16194, 10, -4 },
              { 8145, 10, -4 },
              { 11394, 10, -4 },
              { 7408, 10, -4 },
              { 18189, 10, -4 },
              { 2616, 10, -3 },
              { 2616, 10, -3 },
              { 18189, 10, -4 },
              { 32955, 10, -4 },
              { 3694, 10, -3 },
              { 39495, 10, -4 },
              { 4854, 10, -4 },
              { 45055, 10, -4 },
              { 53524, 10, -4 },
              { 51255, 10, -4 },
              { 45695, 10, -4 },
              { 39495, 10, -4 },
              { 33295, 10, -4 },
              { 10134, 10, -4 },
              { -26238, 10, -4 },
              { -18439, 10, -4 },
              { -20006, 10, -4 },
              { 12394, 10, -4 },
              { -11906, 10, -4 },
              { -2241, 10, -3 },
              { -7, 10, -4 },
              { -53519, 10, -4 },
              { -51742, 10, -4 },
              { 16194, 10, -4 },
              { 22394, 10, -4 },
              { 16194, 10, -4 },
              { 4293, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                wavy,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                4,
                4,
                10,
                10,
                11,
                21,
                22,
                22,
                23,
                24,
                26,
                27,
                28,
                29,
                31,
                34,
                35,
                36,
                37
              },
              aid2 {
                34,
                38,
                11,
                33,
                21,
                22,
                28,
                23,
                24,
                26,
                24,
                27,
                30,
                29,
                31,
                30,
                33,
                36,
                7,
                37,
                38
              }
            }
          }
        }
      }
    },
    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 "3.4.8.18",
          software "Cactvs",
          source "Xemistry GmbH",
          release "2021.05.07"
        },
        value fval { 862, 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 8
      },
      {
        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 2
      },
      {
        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 '00000371E07BB800440000000000000000000000000162C480003C40
0000000000005801FE00001E06140800000C2EF1DE2732CDF3DC1608AD03A5F25E008380A0272F
3068D8B9BE6EDA1876FAE1F7BB96318866D619ECE9C7BCD9E39E08000200000200001000040000
040000000000000000'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-hydroxyethyl
 1-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isopropyl-4-piperidyl)c
arbamoyl]indole-5-carboxylate"
      },
      {
        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-[[5-(5-chloro-2-thiophenyl)-3-isoxazolyl]methyl]-2-[oxo-
[(1-propan-2-yl-4-piperidinyl)amino]methyl]-5-indolecarboxylic acid
 1-hydroxyethyl ester"
      },
      {
        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-hydroxyethyl
 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperi
din-4-yl)carbamoyl]indole-5-carboxylate"
      },
      {
        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-hydroxyethyl
 1-[[5-(5-chlorothiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpiperi
din-4-yl)carbamoyl]indole-5-carboxylate"
      },
      {
        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 "1-hydroxyethyl
 1-[[5-(5-chloranylthiophen-2-yl)-1,2-oxazol-3-yl]methyl]-2-[(1-propan-2-ylpip
eridin-4-yl)carbamoyl]indole-5-carboxylate"
      },
      {
        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-[[5-(5-chloro-2-thienyl)isoxazol-3-yl]methyl]-2-[(1-isop
ropyl-4-piperidyl)carbamoyl]indole-5-carboxylic acid 1-hydroxyethyl ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C28H31ClN4O5S/c1-16(2)32-10-8-20(9-11-32)30-27(35
)23-13-19-12-18(28(36)37-17(3)34)4-5-22(19)33(23)15-21-14-24(38-31-21)25-6-7-2
6(29)39-25/h4-7,12-14,16-17,20,34H,8-11,15H2,1-3H3,(H,30,35)"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "ZGTTZFZHWZGNOR-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.05.07"
        },
        value fval { 51, 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 "570.1703690"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C28H31ClN4O5S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "571.1"
      },
      {
        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)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl)
C=CC(=C3)C(=O)OC(C)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)N1CCC(CC1)NC(=O)C2=CC3=C(N2CC4=NOC(=C4)C5=CC=C(S5)Cl)
C=CC(=C3)C(=O)OC(C)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 { 138, 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 "570.1703690"
      }
    },
    count {
      heavy-atom 39,
      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 1,
      tautomers -1
    }
  }
}