PC-Compounds ::= {
  {
    id {
      id cid 59713173
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        n,
        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
      },
      charge {
        {
          aid 1,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        6,
        7,
        10,
        11,
        26,
        8,
        11,
        16,
        26,
        42,
        43,
        8,
        12,
        9,
        13,
        14,
        11,
        15,
        17,
        18,
        19,
        27,
        21,
        28,
        20,
        29,
        22,
        30,
        31,
        32,
        33,
        23,
        34,
        24,
        35,
        20,
        36,
        37,
        22,
        38,
        39,
        25,
        40,
        25,
        41,
        26
      },
      order {
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 4883, 10, -3 },
              { 58169, 10, -4 },
              { 5749, 10, -3 },
              { 4383, 10, -3 },
              { 40169, 10, -4 },
              { 3982, 10, -3 },
              { 5784, 10, -3 },
              { 37595, 10, -4 },
              { 60065, 10, -4 },
              { 4883, 10, -3 },
              { 5383, 10, -3 },
              { 32295, 10, -4 },
              { 65365, 10, -4 },
              { 2769, 10, -3 },
              { 6997, 10, -3 },
              { 39491, 10, -4 },
              { 5749, 10, -3 },
              { 4017, 10, -3 },
              { 22318, 10, -4 },
              { 2, 10, 0 },
              { 75342, 10, -4 },
              { 7766, 10, -3 },
              { 5749, 10, -3 },
              { 40169, 10, -4 },
              { 4883, 10, -3 },
              { 4883, 10, -3 },
              { 33744, 10, -4 },
              { 63916, 10, -4 },
              { 2638, 10, -3 },
              { 7128, 10, -3 },
              { 45077, 10, -4 },
              { 36801, 10, -4 },
              { 33905, 10, -4 },
              { 6286, 10, -3 },
              { 348, 10, -2 },
              { 17789, 10, -4 },
              { 14083, 10, -4 },
              { 79871, 10, -4 },
              { 83578, 10, -4 },
              { 62859, 10, -4 },
              { 348, 10, -2 },
              { 40169, 10, -4 },
              { 348, 10, -2 }
            },
            y {
              { 10142, 10, -4 },
              { 41058, 10, -4 },
              { -34858, 10, -4 },
              { 32048, 10, -4 },
              { -34858, 10, -4 },
              { 14481, 10, -4 },
              { 14481, 10, -4 },
              { 2423, 10, -3 },
              { 2423, 10, -3 },
              { 142, 10, -4 },
              { 32048, 10, -4 },
              { 7279, 10, -4 },
              { 7279, 10, -4 },
              { 27454, 10, -4 },
              { 27453, 10, -4 },
              { 41058, 10, -4 },
              { -4858, 10, -4 },
              { -4858, 10, -4 },
              { 10273, 10, -4 },
              { 20428, 10, -4 },
              { 10272, 10, -4 },
              { 20427, 10, -4 },
              { -14858, 10, -4 },
              { -14858, 10, -4 },
              { -19858, 10, -4 },
              { -29858, 10, -4 },
              { 1251, 10, -4 },
              { 1251, 10, -4 },
              { 33514, 10, -4 },
              { 33513, 10, -4 },
              { 43748, 10, -4 },
              { 46644, 10, -4 },
              { 38368, 10, -4 },
              { -1758, 10, -4 },
              { -1758, 10, -4 },
              { 6038, 10, -4 },
              { 22278, 10, -4 },
              { 6038, 10, -4 },
              { 22278, 10, -4 },
              { -17958, 10, -4 },
              { -17958, 10, -4 },
              { -41058, 10, -4 },
              { -31758, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                6,
                6,
                7,
                7,
                8,
                9,
                10,
                10,
                12,
                13,
                14,
                15,
                17,
                18,
                19,
                21,
                23,
                24
              },
              aid2 {
                8,
                12,
                9,
                13,
                14,
                15,
                17,
                18,
                19,
                21,
                20,
                22,
                23,
                24,
                20,
                22,
                25,
                25
              }
            }
          }
        }
      }
    },
    charge 1,
    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 { 546, 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 2
      },
      {
        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 2
      },
      {
        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 '00000371E07B30004000000000000000000000000000000000003060
C0000580000000015000001E04100000000C0881D80432C183400008880225525000820000250A
1008881D0864C8082032E09591842108608600E8C9871888008E10000000000401002000000000
080200000000000000'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-(5-methyl-6-oxo-benzo[b][1,4]benzothiazepin-11-ium-11-yl
)benzamide"
      },
      {
        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-(5-methyl-6-oxo-11-benzo[b][1,4]benzothiazepin-11-iumyl)
benzamide"
      },
      {
        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-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-11-ium-11-yl)
benzamide"
      },
      {
        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-(5-methyl-6-oxobenzo[b][1,4]benzothiazepin-11-ium-11-yl)
benzamide"
      },
      {
        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-(5-methyl-6-oxidanylidene-benzo[b][1,4]benzothiazepin-11
-ium-11-yl)benzamide"
      },
      {
        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-(6-keto-5-methyl-benzo[b][1,4]benzothiazepin-11-ium-11-y
l)benzamide"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C21H16N2O2S/c1-23-17-7-3-5-9-19(17)26(15-12-10-14
(11-13-15)20(22)24)18-8-4-2-6-16(18)21(23)25/h2-13H,1H3,(H-,22,24)/p+1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "NDQFMNPGIFBFSL-UHFFFAOYSA-O"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 35, 10, -1 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "361.10107396"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C21H17N2O2S+"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "361.4"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CN1C2=CC=CC=C2[S+](C3=CC=CC=C3C1=O)C4=CC=C(C=C4)C(=O)N"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CN1C2=CC=CC=C2[S+](C3=CC=CC=C3C1=O)C4=CC=C(C=C4)C(=O)N"
      },
      {
        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 { 644, 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 "361.10107396"
      }
    },
    count {
      heavy-atom 26,
      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
    }
  }
}