PC-Compounds ::= {
  {
    id {
      id cid 59045406
    },
    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
      },
      element {
        cl,
        cl,
        s,
        s,
        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,
        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
      },
      charge {
        {
          aid 5,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        28,
        29,
        29,
        29,
        30,
        31,
        32,
        32,
        32,
        33,
        34,
        35,
        35,
        35
      },
      aid2 {
        27,
        30,
        9,
        11,
        10,
        18,
        7,
        8,
        9,
        10,
        13,
        16,
        15,
        36,
        37,
        11,
        20,
        14,
        17,
        21,
        14,
        17,
        19,
        18,
        22,
        38,
        23,
        24,
        26,
        39,
        40,
        41,
        25,
        29,
        42,
        43,
        27,
        44,
        28,
        45,
        30,
        46,
        33,
        47,
        34,
        48,
        31,
        49,
        50,
        51,
        52,
        28,
        53,
        54,
        55,
        56,
        31,
        57,
        33,
        34,
        35,
        58,
        59,
        60,
        61,
        62
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 10,
        ltop 4,
        lbottom 6,
        right 17,
        rtop 12,
        rbottom 41,
        parity any,
        type planar
      },
      planar {
        left 12,
        ltop 17,
        lbottom 19,
        right 14,
        rtop 9,
        rbottom 38,
        parity any,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 2, 10, 0 },
              { 120579, 10, -4 },
              { 55443, 10, -4 },
              { 87228, 10, -4 },
              { 55443, 10, -4 },
              { 101166, 10, -4 },
              { 5855, 10, -3 },
              { 45981, 10, -4 },
              { 61279, 10, -4 },
              { 91279, 10, -4 },
              { 45981, 10, -4 },
              { 76279, 10, -4 },
              { 103258, 10, -4 },
              { 71279, 10, -4 },
              { 68335, 10, -4 },
              { 107845, 10, -4 },
              { 86279, 10, -4 },
              { 94598, 10, -4 },
              { 71279, 10, -4 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 111919, 10, -4 },
              { 71441, 10, -4 },
              { 75013, 10, -4 },
              { 94598, 10, -4 },
              { 11763, 10, -3 },
              { 2866, 10, -3 },
              { 2866, 10, -3 },
              { 76279, 10, -4 },
              { 111919, 10, -4 },
              { 103258, 10, -4 },
              { 87905, 10, -4 },
              { 81226, 10, -4 },
              { 84798, 10, -4 },
              { 9769, 10, -3 },
              { 58344, 10, -4 },
              { 52411, 10, -4 },
              { 74379, 10, -4 },
              { 110157, 10, -4 },
              { 102581, 10, -4 },
              { 89379, 10, -4 },
              { 6653, 10, -3 },
              { 6653, 10, -3 },
              { 3732, 10, -3 },
              { 3732, 10, -3 },
              { 117288, 10, -4 },
              { 67301, 10, -4 },
              { 73087, 10, -4 },
              { 89229, 10, -4 },
              { 116351, 10, -4 },
              { 123697, 10, -4 },
              { 118908, 10, -4 },
              { 23291, 10, -4 },
              { 7091, 10, -3 },
              { 79379, 10, -4 },
              { 81648, 10, -4 },
              { 103258, 10, -4 },
              { 83152, 10, -4 },
              { 88939, 10, -4 },
              { 98968, 10, -4 },
              { 103757, 10, -4 },
              { 96411, 10, -4 }
            },
            y {
              { 18444, 10, -4 },
              { -39626, 10, -4 },
              { 396, 10, -4 },
              { -17955, 10, -4 },
              { 16491, 10, -4 },
              { -9907, 10, -4 },
              { 25996, 10, -4 },
              { 13444, 10, -4 },
              { 8444, 10, -4 },
              { -8877, 10, -4 },
              { 3444, 10, -4 },
              { -217, 10, -4 },
              { -19626, 10, -4 },
              { 8444, 10, -4 },
              { 28058, 10, -4 },
              { -2464, 10, -4 },
              { -217, 10, -4 },
              { -24626, 10, -4 },
              { -8877, 10, -4 },
              { 18444, 10, -4 },
              { -1556, 10, -4 },
              { -24626, 10, -4 },
              { 37564, 10, -4 },
              { 20615, 10, -4 },
              { -34626, 10, -4 },
              { -4527, 10, -4 },
              { 13444, 10, -4 },
              { 3444, 10, -4 },
              { -17537, 10, -4 },
              { -34626, 10, -4 },
              { -39626, 10, -4 },
              { 32183, 10, -4 },
              { 39626, 10, -4 },
              { 22677, 10, -4 },
              { 34245, 10, -4 },
              { 32193, 10, -4 },
              { 2687, 10, -3 },
              { 13813, 10, -4 },
              { 3288, 10, -4 },
              { 812, 10, -4 },
              { 5153, 10, -4 },
              { -4892, 10, -4 },
              { -12862, 10, -4 },
              { 24644, 10, -4 },
              { -7756, 10, -4 },
              { -21526, 10, -4 },
              { 42178, 10, -4 },
              { 14722, 10, -4 },
              { -37726, 10, -4 },
              { -10593, 10, -4 },
              { -5805, 10, -4 },
              { 154, 10, -3 },
              { 344, 10, -4 },
              { -20637, 10, -4 },
              { -22907, 10, -4 },
              { -14437, 10, -4 },
              { -45826, 10, -4 },
              { 45519, 10, -4 },
              { 18063, 10, -4 },
              { 28178, 10, -4 },
              { 35523, 10, -4 },
              { 40312, 10, -4 }
            },
            style {
              annotation {
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                crossed,
                aromatic,
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                3,
                3,
                5,
                5,
                8,
                8,
                10,
                11,
                12,
                13,
                13,
                15,
                15,
                18,
                20,
                21,
                22,
                23,
                24,
                25,
                27,
                30,
                32,
                32
              },
              aid2 {
                9,
                11,
                8,
                9,
                11,
                20,
                17,
                21,
                14,
                18,
                22,
                23,
                24,
                25,
                27,
                28,
                30,
                33,
                34,
                31,
                28,
                31,
                33,
                34
              }
            }
          }
        }
      }
    },
    charge 1,
    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 { 781, 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 3
      },
      {
        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 0
      },
      {
        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 6
      },
      {
        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 '00000371E07B0000660000000000000000000000000162C000003060
C000000000005801F400001C06000000000C0AC15E2432C1B30C1008A4032462440083F0A0610F
3848D83C3866980820A2E19391842008608000E8C8071080000E40020000020001008004000004
000200000000000000'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 "5-chloro-2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-yliden
e)methyl]but-1-enyl]-3-(p-tolylmethyl)-1,3-benzothiazol-3-ium"
      },
      {
        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 "5-chloro-2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-yliden
e)methyl]but-1-enyl]-3-[(4-methylphenyl)methyl]-1,3-benzothiazol-3-ium"
      },
      {
        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 "5-chloro-2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-yliden
e)methyl]but-1-enyl]-3-[(4-methylphenyl)methyl]-1,3-benzothiazol-3-ium"
      },
      {
        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 "5-chloro-2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-yliden
e)methyl]but-1-enyl]-3-[(4-methylphenyl)methyl]-1,3-benzothiazol-3-ium"
      },
      {
        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 "5-chloranyl-2-[2-[(5-chloranyl-3-ethyl-1,3-benzothiazol-2-
ylidene)methyl]but-1-enyl]-3-[(4-methylphenyl)methyl]-1,3-benzothiazol-3-ium"
      },
      {
        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 "5-chloro-2-[2-[(5-chloro-3-ethyl-1,3-benzothiazol-2-yliden
e)methyl]but-1-enyl]-3-(4-methylbenzyl)-1,3-benzothiazol-3-ium"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "InChI=1S/C29H27Cl2N2S2/c1-4-20(14-28-32(5-2)24-16-22(30)10
-12-26(24)34-28)15-29-33(18-21-8-6-19(3)7-9-21)25-17-23(31)11-13-27(25)35-29/h
6-17H,4-5,18H2,1-3H3/q+1"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.6",
          software "InChI",
          source "iupac.org",
          release "2021.05.07"
        },
        value sval "KMNLQGQEFATACG-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 { 103, 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 "537.0992716"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "C29H27Cl2N2S2+"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "538.6"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC(=CC1=[N+](C2=C(S1)C=CC(=C2)Cl)CC3=CC=C(C=C3)C)C=C4N(C5
=C(S4)C=CC(=C5)Cl)CC"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.3.0",
          software "OEChem",
          source "OpenEye Scientific Software",
          release "2021.05.07"
        },
        value sval "CCC(=CC1=[N+](C2=C(S1)C=CC(=C2)Cl)CC3=CC=C(C=C3)C)C=C4N(C5
=C(S4)C=CC(=C5)Cl)CC"
      },
      {
        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 { 607, 10, -1 }
      },
      {
        urn {
          label "Weight",
          name "MonoIsotopic",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "537.0992716"
      }
    },
    count {
      heavy-atom 35,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 2,
      bond-chiral-def 0,
      bond-chiral-undef 2,
      isotope-atom 0,
      covalent-unit 1,
      tautomers -1
    }
  }
}