PC-Compounds ::= {
  {
    id {
      id cid 70657596
    },
    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
      },
      element {
        ca,
        cl,
        cl,
        f,
        f,
        n,
        n,
        n,
        n,
        n,
        n,
        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,
        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
      },
      charge {
        {
          aid 1,
          value 2
        },
        {
          aid 4,
          value -1
        },
        {
          aid 5,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        2,
        3,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35
      },
      aid2 {
        36,
        37,
        20,
        22,
        21,
        23,
        22,
        24,
        23,
        25,
        22,
        50,
        51,
        23,
        52,
        53,
        24,
        26,
        54,
        25,
        27,
        55,
        24,
        60,
        61,
        25,
        62,
        63,
        17,
        18,
        38,
        39,
        19,
        40,
        41,
        20,
        42,
        43,
        21,
        44,
        45,
        46,
        47,
        48,
        49,
        28,
        30,
        29,
        31,
        32,
        56,
        33,
        57,
        34,
        58,
        35,
        59,
        36,
        64,
        37,
        65,
        36,
        66,
        37,
        67
      },
      order {
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 8,
        ltop -1,
        lbottom 22,
        right 24,
        rtop 12,
        rbottom 14,
        parity any,
        type planar
      },
      planar {
        left 9,
        ltop -1,
        lbottom 23,
        right 25,
        rtop 13,
        rbottom 15,
        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,
          63,
          64,
          65,
          66,
          67
        },
        conformers {
          {
            x {
              { 84957, 10, -4 },
              { 169914, 10, -4 },
              { 1403, 10, -3 },
              { 93617, 10, -4 },
              { 76297, 10, -4 },
              { 100632, 10, -4 },
              { 4001, 10, -3 },
              { 117953, 10, -4 },
              { 2269, 10, -3 },
              { 109292, 10, -4 },
              { 3135, 10, -3 },
              { 135273, 10, -4 },
              { 1403, 10, -3 },
              { 126613, 10, -4 },
              { 3135, 10, -3 },
              { 74651, 10, -4 },
              { 65991, 10, -4 },
              { 83312, 10, -4 },
              { 57331, 10, -4 },
              { 91972, 10, -4 },
              { 48671, 10, -4 },
              { 109292, 10, -4 },
              { 3135, 10, -3 },
              { 126613, 10, -4 },
              { 2269, 10, -3 },
              { 143933, 10, -4 },
              { 1403, 10, -3 },
              { 152594, 10, -4 },
              { 2269, 10, -3 },
              { 143933, 10, -4 },
              { 5369, 10, -4 },
              { 161254, 10, -4 },
              { 2269, 10, -3 },
              { 152594, 10, -4 },
              { 5369, 10, -4 },
              { 161254, 10, -4 },
              { 1403, 10, -3 },
              { 70666, 10, -4 },
              { 78637, 10, -4 },
              { 69976, 10, -4 },
              { 62006, 10, -4 },
              { 87297, 10, -4 },
              { 79326, 10, -4 },
              { 53346, 10, -4 },
              { 61316, 10, -4 },
              { 87987, 10, -4 },
              { 95957, 10, -4 },
              { 52656, 10, -4 },
              { 44685, 10, -4 },
              { 103923, 10, -4 },
              { 114662, 10, -4 },
              { 3672, 10, -3 },
              { 25981, 10, -4 },
              { 135273, 10, -4 },
              { 866, 10, -3 },
              { 152594, 10, -4 },
              { 28059, 10, -4 },
              { 138564, 10, -4 },
              { 0, 10, 0 },
              { 131982, 10, -4 },
              { 121244, 10, -4 },
              { 3672, 10, -3 },
              { 3135, 10, -3 },
              { 166623, 10, -4 },
              { 28059, 10, -4 },
              { 152594, 10, -4 },
              { 0, 10, 0 }
            },
            y {
              { 0, 10, 0 },
              { 65, 10, -1 },
              { 25, 10, -1 },
              { 5, 10, -1 },
              { 5, 10, -1 },
              { 85, 10, -1 },
              { 8, 10, 0 },
              { 85, 10, -1 },
              { 8, 10, 0 },
              { 7, 10, 0 },
              { 95, 10, -1 },
              { 85, 10, -1 },
              { 65, 10, -1 },
              { 7, 10, 0 },
              { 65, 10, -1 },
              { 8, 10, 0 },
              { 85, 10, -1 },
              { 85, 10, -1 },
              { 8, 10, 0 },
              { 8, 10, 0 },
              { 85, 10, -1 },
              { 8, 10, 0 },
              { 85, 10, -1 },
              { 8, 10, 0 },
              { 7, 10, 0 },
              { 8, 10, 0 },
              { 55, 10, -1 },
              { 85, 10, -1 },
              { 5, 10, 0 },
              { 7, 10, 0 },
              { 5, 10, 0 },
              { 8, 10, 0 },
              { 4, 10, 0 },
              { 65, 10, -1 },
              { 4, 10, 0 },
              { 7, 10, 0 },
              { 35, 10, -1 },
              { 7525, 10, -3 },
              { 7525, 10, -3 },
              { 8975, 10, -3 },
              { 8975, 10, -3 },
              { 8975, 10, -3 },
              { 8975, 10, -3 },
              { 7525, 10, -3 },
              { 7525, 10, -3 },
              { 7525, 10, -3 },
              { 7525, 10, -3 },
              { 8975, 10, -3 },
              { 8975, 10, -3 },
              { 669, 10, -2 },
              { 669, 10, -2 },
              { 981, 10, -2 },
              { 981, 10, -2 },
              { 912, 10, -2 },
              { 681, 10, -2 },
              { 912, 10, -2 },
              { 531, 10, -2 },
              { 669, 10, -2 },
              { 531, 10, -2 },
              { 669, 10, -2 },
              { 669, 10, -2 },
              { 681, 10, -2 },
              { 588, 10, -2 },
              { 831, 10, -2 },
              { 369, 10, -2 },
              { 588, 10, -2 },
              { 369, 10, -2 }
            },
            style {
              annotation {
                crossed,
                crossed,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic,
                aromatic
              },
              aid1 {
                8,
                9,
                26,
                26,
                27,
                27,
                28,
                29,
                30,
                31,
                32,
                33,
                34,
                35
              },
              aid2 {
                24,
                25,
                28,
                30,
                29,
                31,
                32,
                33,
                34,
                35,
                36,
                37,
                36,
                37
              }
            }
          }
        }
      }
    },
    charge 0,
    props {
      {
        urn {
          label "Compound",
          name "Canonicalized",
          datatype uint,
          release "2012.11.26"
        },
        value ival 1
      },
      {
        urn {
          label "Compound Complexity",
          datatype double,
          implementation "E_COMPLEXITY",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 649, 10, 0 }
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Acceptor",
          datatype uint,
          implementation "E_NHACCEPTORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 4
      },
      {
        urn {
          label "Count",
          name "Hydrogen Bond Donor",
          datatype uint,
          implementation "E_NHDONORS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 6
      },
      {
        urn {
          label "Count",
          name "Rotatable Bond",
          datatype uint,
          implementation "E_NROTBONDS",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value ival 13
      },
      {
        urn {
          label "Fingerprint",
          name "SubStructure Keys",
          datatype fingerprint,
          parameters "extended 2",
          implementation "E_SCREEN",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value binary '00000371E07BC1800600080000000000000000000000000000003060
00000000000000014000001C0210000000080AC1102431C082C00000A000244264008200012107
00098800006688882022C19B9184200860900248C8271000000000004000000000000000800000
000000000000000000'H
      },
      {
        urn {
          label "IUPAC Name",
          name "Allowed",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "calcium;2-[6-[[amino-[[amino-(4-chloroanilino)methylene]am
ino]methylene]amino]hexyl]-1-[amino-(4-chloroanilino)methylene]guanidine;diflu
oride"
      },
      {
        urn {
          label "IUPAC Name",
          name "CAS-like Style",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "calcium;2-[amino-[6-[[amino-[[amino-(4-chloroanilino)methy
lidene]amino]methylidene]amino]hexylimino]methyl]-1-(4-chlorophenyl)guanidine;
difluoride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Markup",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "calcium;2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]
amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine
;difluoride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Preferred",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "calcium;2-[6-[[amino-[[amino-(4-chloroanilino)methylidene]
amino]methylidene]amino]hexyl]-1-[amino-(4-chloroanilino)methylidene]guanidine
;difluoride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Systematic",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "calcium;2-[6-[[azanyl-[[azanyl-[(4-chlorophenyl)amino]meth
ylidene]amino]methylidene]amino]hexyl]-1-[azanyl-[(4-chlorophenyl)amino]methyl
idene]guanidine;difluoride"
      },
      {
        urn {
          label "IUPAC Name",
          name "Traditional",
          datatype string,
          version "2.6.6",
          software "LexiChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "calcium;2-[6-[[amino-[[amino-(4-chloroanilino)methylene]am
ino]methylene]amino]hexyl]-1-[amino-(4-chloroanilino)methylene]guanidine;diflu
oride"
      },
      {
        urn {
          label "InChI",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "InChI=1S/C22H30Cl2N10.Ca.2FH/c23-15-5-9-17(10-6-15)31-21(2
7)33-19(25)29-13-3-1-2-4-14-30-20(26)34-22(28)32-18-11-7-16(24)8-12-18;;;/h5-1
2H,1-4,13-14H2,(H5,25,27,29,31,33)(H5,26,28,30,32,34);;2*1H/q;+2;;/p-2"
      },
      {
        urn {
          label "InChIKey",
          name "Standard",
          datatype string,
          version "1.0.5",
          software "InChI",
          source "iupac.org",
          release "2019.06.18"
        },
        value sval "VBQVZEUIDCFODH-UHFFFAOYSA-L"
      },
      {
        urn {
          label "Mass",
          name "Exact",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "582.1625936"
      },
      {
        urn {
          label "Molecular Formula",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2019.06.18"
        },
        value sval "C22H30CaCl2F2N10"
      },
      {
        urn {
          label "Molecular Weight",
          datatype string,
          version "2.1",
          software "PubChem",
          source "ncbi.nlm.nih.gov",
          release "2021.05.07"
        },
        value sval "583.5"
      },
      {
        urn {
          label "SMILES",
          name "Canonical",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)
N)Cl.[F-].[F-].[Ca+2]"
      },
      {
        urn {
          label "SMILES",
          name "Isomeric",
          datatype string,
          version "2.1.5",
          software "OEChem",
          source "openeye.com",
          release "2019.06.18"
        },
        value sval "C1=CC(=CC=C1NC(=NC(=NCCCCCCN=C(N)N=C(N)NC2=CC=C(C=C2)Cl)N)
N)Cl.[F-].[F-].[Ca+2]"
      },
      {
        urn {
          label "Topological",
          name "Polar Surface Area",
          datatype double,
          implementation "E_TPSA",
          version "3.4.6.11",
          software "Cactvs",
          source "xemistry.com",
          release "2019.06.18"
        },
        value fval { 178, 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 "582.1625936"
      }
    },
    count {
      heavy-atom 37,
      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 4,
      tautomers -1
    }
  }
}