PC-Compounds ::= {
  {
    id {
      id cid 33295
    },
    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
      },
      element {
        s,
        s,
        s,
        s,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20
      },
      aid2 {
        2,
        21,
        22,
        21,
        22,
        11,
        15,
        19,
        12,
        16,
        20,
        13,
        17,
        21,
        14,
        18,
        22,
        11,
        13,
        23,
        24,
        12,
        14,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        17,
        35,
        36,
        18,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 39895, 10, -4 },
              { 39895, 10, -4 },
              { 22575, 10, -4 },
              { 57216, 10, -4 },
              { 26235, 10, -4 },
              { 53555, 10, -4 },
              { 31235, 10, -4 },
              { 48555, 10, -4 },
              { 4247, 10, -3 },
              { 3732, 10, -3 },
              { 36235, 10, -4 },
              { 43555, 10, -4 },
              { 40245, 10, -4 },
              { 39546, 10, -4 },
              { 2, 10, 0 },
              { 5979, 10, -3 },
              { 22225, 10, -4 },
              { 57565, 10, -4 },
              { 21896, 10, -4 },
              { 57894, 10, -4 },
              { 31235, 10, -4 },
              { 48555, 10, -4 },
              { 46335, 10, -4 },
              { 48056, 10, -4 },
              { 33455, 10, -4 },
              { 31734, 10, -4 },
              { 34855, 10, -4 },
              { 41821, 10, -4 },
              { 44935, 10, -4 },
              { 37969, 10, -4 },
              { 46445, 10, -4 },
              { 41624, 10, -4 },
              { 33346, 10, -4 },
              { 38166, 10, -4 },
              { 14414, 10, -4 },
              { 16134, 10, -4 },
              { 65376, 10, -4 },
              { 63656, 10, -4 },
              { 20846, 10, -4 },
              { 16025, 10, -4 },
              { 58945, 10, -4 },
              { 63765, 10, -4 },
              { 1631, 10, -3 },
              { 19206, 10, -4 },
              { 27482, 10, -4 },
              { 6348, 10, -3 },
              { 60584, 10, -4 },
              { 52308, 10, -4 }
            },
            y {
              { -5, 10, -1 },
              { 5, 10, -1 },
              { -5, 10, -1 },
              { 5, 10, -1 },
              { -41906, 10, -4 },
              { 41906, 10, -4 },
              { -2, 10, 0 },
              { 2, 10, 0 },
              { -34088, 10, -4 },
              { 34088, 10, -4 },
              { -41906, 10, -4 },
              { 41906, 10, -4 },
              { -24339, 10, -4 },
              { 24339, 10, -4 },
              { -34088, 10, -4 },
              { 34088, 10, -4 },
              { -24339, 10, -4 },
              { 24339, 10, -4 },
              { -50916, 10, -4 },
              { 50916, 10, -4 },
              { -1, 10, 0 },
              { 1, 10, 0 },
              { -38936, 10, -4 },
              { -31398, 10, -4 },
              { 38936, 10, -4 },
              { 31398, 10, -4 },
              { -47951, 10, -4 },
              { -44596, 10, -4 },
              { 47951, 10, -4 },
              { 44596, 10, -4 },
              { -24339, 10, -4 },
              { -18294, 10, -4 },
              { 24339, 10, -4 },
              { 18294, 10, -4 },
              { -31398, 10, -4 },
              { -38936, 10, -4 },
              { 31398, 10, -4 },
              { 38936, 10, -4 },
              { -18294, 10, -4 },
              { -24339, 10, -4 },
              { 18294, 10, -4 },
              { 24339, 10, -4 },
              { -48226, 10, -4 },
              { -56502, 10, -4 },
              { -53606, 10, -4 },
              { 48226, 10, -4 },
              { 56502, 10, -4 },
              { 53606, 10, -4 }
            }
          }
        }
      }
    },
    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 { 357, 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 6
      },
      {
        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 0
      },
      {
        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 3
      },
      {
        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 '00000371E07380007000000000000000000000000000000000000000
0000058B000000000000001C04000000000800C100040200030000000400000000000000000000
080000000800000040000040001400000000008000000000000000000000000000000000000000
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-methyl-1,4-diazepane-1-carbothioyl)sulfanyl
 4-methyl-1,4-diazepane-1-carbodithioate"
      },
      {
        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-methyl-1,4-diazepane-1-carbodithioic acid
 [[(4-methyl-1,4-diazepan-1-yl)-sulfanylidenemethyl]thio] ester"
      },
      {
        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-methyl-1,4-diazepane-1-carbothioyl)sulfanyl
 4-methyl-1,4-diazepane-1-carbodithioate"
      },
      {
        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-methyl-1,4-diazepane-1-carbothioyl)sulfanyl
 4-methyl-1,4-diazepane-1-carbodithioate"
      },
      {
        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-methyl-1,4-diazepan-1-yl)carbothioylsulfanyl
 4-methyl-1,4-diazepane-1-carbodithioate"
      },
      {
        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-methyl-1,4-diazepane-1-carbodithioic acid
 [(4-methyl-1,4-diazepane-1-carbothioyl)thio] ester"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C14H26N4S4/c1-15-5-3-7-17(11-9-15)13(19)21-22-14(
20)18-8-4-6-16(2)10-12-18/h3-12H2,1-2H3"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "NXJOFTRBTBDSHB-UHFFFAOYSA-N"
      },
      {
        urn {
          label "Log P",
          name "XLogP3-AA",
          datatype double,
          version "3.0",
          source "sioc-ccbg.ac.cn",
          release "2021.10.14"
        },
        value fval { 2, 10, 0 }
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "378.10403154"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C14H26N4S4"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "378.7"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CN1CCCN(CC1)C(=S)SSC(=S)N2CCCN(CC2)C"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "CN1CCCN(CC1)C(=S)SSC(=S)N2CCCN(CC2)C"
      },
      {
        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 { 128, 10, 0 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "378.10403154"
      }
    },
    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 1,
      tautomers -1
    }
  }
}