PC-Compounds ::= {
  {
    id {
      id cid 65043
    },
    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
      },
      element {
        cl,
        s,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 4,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        17
      },
      aid2 {
        6,
        7,
        8,
        9,
        14,
        24,
        25,
        15,
        26,
        27,
        8,
        10,
        9,
        11,
        12,
        13,
        14,
        18,
        15,
        19,
        16,
        20,
        17,
        21,
        16,
        17,
        22,
        23
      },
      order {
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 38125, 10, -4 },
              { 40682, 10, -4 },
              { 40682, 10, -4 },
              { 75984, 10, -4 },
              { 5381, 10, -4 },
              { 49343, 10, -4 },
              { 32022, 10, -4 },
              { 49343, 10, -4 },
              { 32022, 10, -4 },
              { 58282, 10, -4 },
              { 23083, 10, -4 },
              { 58282, 10, -4 },
              { 23083, 10, -4 },
              { 67343, 10, -4 },
              { 14022, 10, -4 },
              { 67343, 10, -4 },
              { 14022, 10, -4 },
              { 5821, 10, -3 },
              { 23154, 10, -4 },
              { 5821, 10, -3 },
              { 23154, 10, -4 },
              { 727, 10, -2 },
              { 8665, 10, -4 },
              { 81365, 10, -4 },
              { 7596, 10, -3 },
              { 0, 10, 0 },
              { 5405, 10, -4 }
            },
            y {
              { 0, 10, 0 },
              { 52124, 10, -4 },
              { 32124, 10, -4 },
              { 52366, 10, -4 },
              { 52366, 10, -4 },
              { 47124, 10, -4 },
              { 47124, 10, -4 },
              { 37124, 10, -4 },
              { 37124, 10, -4 },
              { 52471, 10, -4 },
              { 52471, 10, -4 },
              { 31778, 10, -4 },
              { 31778, 10, -4 },
              { 47333, 10, -4 },
              { 47333, 10, -4 },
              { 36916, 10, -4 },
              { 36916, 10, -4 },
              { 58671, 10, -4 },
              { 58671, 10, -4 },
              { 25578, 10, -4 },
              { 25578, 10, -4 },
              { 33796, 10, -4 },
              { 33796, 10, -4 },
              { 49287, 10, -4 },
              { 58566, 10, -4 },
              { 49287, 10, -4 },
              { 58566, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                2,
                2,
                3,
                3,
                6,
                7,
                7,
                8,
                9,
                10,
                11,
                12,
                13,
                14,
                15
              },
              aid2 {
                6,
                7,
                8,
                9,
                10,
                9,
                11,
                12,
                13,
                14,
                15,
                16,
                17,
                16,
                17
              }
            }
          }
        }
      }
    },
    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 { 388, 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 2
      },
      {
        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 0
      },
      {
        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 '00000371C07300004400000000000000000000000000000000003040
80000000000000810000001C0410000000080881500030C182400008A00124624400820000200A
1008881C106498082022A0919180200460900028C8071000000000008000200001000001000040
000200000000000000'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 "(7-aminophenothiazin-3-ylidene)ammonium;chloride"
      },
      {
        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 "(7-amino-3-phenothiazinylidene)ammonium;chloride"
      },
      {
        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 "(7-aminophenothiazin-3-ylidene)azanium;chloride"
      },
      {
        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 "(7-aminophenothiazin-3-ylidene)azanium;chloride"
      },
      {
        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 "(7-azanylphenothiazin-3-ylidene)azanium;chloride"
      },
      {
        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 "(7-aminophenothiazin-3-ylidene)ammonium;chloride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "InChI=1S/C12H9N3S.ClH/c13-7-1-3-9-11(5-7)16-12-6-8(14)2-4-
10(12)15-9;/h1-6,13H,14H2;1H"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.10.14"
        },
        value sval "PVPBBTJXIKFICP-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 "263.0283962"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "C12H10ClN3S"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.2",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.10.14"
        },
        value sval "263.75"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC2=C(C=C1N)SC3=CC(=[NH2+])C=CC3=N2.[Cl-]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.10.14"
        },
        value sval "C1=CC2=C(C=C1N)SC3=CC(=[NH2+])C=CC3=N2.[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 { 893, 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 "263.0283962"
      }
    },
    count {
      heavy-atom 17,
      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
    }
  }
}