PC-Compound ::= {
  id {
    id cid 5282453
  },
  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,
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      46,
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      49,
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      55,
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      57,
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      59,
      60,
      61,
      62,
      63,
      64,
      65,
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      68,
      69,
      70,
      71,
      72,
      73,
      74,
      75,
      76,
      77,
      78,
      79,
      80,
      81,
      82
    },
    element {
      cl,
      cl,
      cl,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
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      h,
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      h,
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      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
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      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    },
    charge {
      {
        aid 1,
        value -1
      },
      {
        aid 2,
        value -1
      },
      {
        aid 3,
        value -1
      },
      {
        aid 10,
        value 1
      },
      {
        aid 11,
        value 1
      },
      {
        aid 12,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      10,
      10,
      11,
      11,
      11,
      11,
      12,
      12,
      12,
      12,
      13,
      13,
      13,
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      14,
      14,
      15,
      15,
      15,
      16,
      16,
      16,
      17,
      17,
      17,
      18,
      18,
      18,
      19,
      19,
      19,
      20,
      20,
      20,
      21,
      21,
      21,
      22,
      22,
      22,
      23,
      23,
      24,
      24,
      25,
      25,
      26,
      26,
      27,
      27,
      28,
      28,
      29,
      29,
      30,
      30,
      31,
      32,
      33,
      33,
      33,
      34,
      34,
      34
    },
    aid2 {
      25,
      82,
      26,
      81,
      27,
      80,
      28,
      79,
      29,
      78,
      30,
      77,
      13,
      15,
      16,
      17,
      14,
      18,
      19,
      20,
      21,
      22,
      33,
      34,
      23,
      35,
      36,
      24,
      37,
      38,
      26,
      43,
      44,
      25,
      45,
      46,
      27,
      41,
      42,
      28,
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      40,
      30,
      47,
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      29,
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      50,
      31,
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      32,
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      32,
      55,
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      65,
      66,
      63,
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      61,
      62,
      59,
      60,
      57,
      58,
      70,
      69,
      71,
      72,
      73,
      74,
      75,
      76
    },
    order {
      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,
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      single,
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      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
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      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 23,
      ltop 13,
      lbottom 56,
      right 31,
      rtop 70,
      rbottom 21,
      parity opposite,
      type planar
    },
    planar {
      left 24,
      ltop 14,
      lbottom 55,
      right 32,
      rtop 69,
      rbottom 22,
      parity opposite,
      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,
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        24,
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        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,
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        62,
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        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79,
        80,
        81,
        82
      },
      conformers {
        {
          x {
            { 72151, 10, -4 },
            { 72151, 10, -4 },
            { 72151, 10, -4 },
            { 2635, 10, -3 },
            { 5369, 10, -4 },
            { 3635, 10, -3 },
            { 143933, 10, -4 },
            { 112953, 10, -4 },
            { 122953, 10, -4 },
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            { 117953, 10, -4 },
            { 74651, 10, -4 },
            { 4001, 10, -3 },
            { 109292, 10, -4 },
            { 2269, 10, -3 },
            { 2635, 10, -3 },
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            { 122953, 10, -4 },
            { 112953, 10, -4 },
            { 65991, 10, -4 },
            { 83312, 10, -4 },
            { 48671, 10, -4 },
            { 100632, 10, -4 },
            { 3135, 10, -3 },
            { 1403, 10, -3 },
            { 3135, 10, -3 },
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            { 117953, 10, -4 },
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          y {
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            { 12538, 10, -3 },
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            { 85, 10, -1 },
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            { 75, 10, -1 },
            { 10445, 10, -3 },
            { 1377, 10, -2 }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2011.04.04"
      },
      value ival 1
    },
    {
      urn {
        label "Compound Complexity",
        datatype double,
        implementation "E_COMPLEXITY",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 424, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 9
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 6
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value ival 20
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value binary '00000371F07B3800060000000000000000000000000000000000000000
000000000000000000001E00000800000800E18006020003000200800020420000800000000000
080800080000021000000100000000000000900000000000000000000000000000000000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "dimethyl-bis[(E)-4-[tris(2-hydroxyethyl)ammonio]but-2-enyl]a
mmonium;trichloride"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "dimethyl-bis[(E)-4-[tris(2-hydroxyethyl)ammonio]but-2-enyl]a
mmonium;trichloride"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "dimethyl-bis[(E)-4-[tris(2-hydroxyethyl)azaniumyl]but-2-enyl
]azanium;trichloride"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "dimethyl-bis[(E)-4-[tris(2-hydroxyethyl)azaniumyl]but-2-enyl
]azanium;trichloride"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "dimethyl-bis[(E)-4-[tris(2-hydroxyethyl)ammonio]but-2-enyl]a
mmonium;trichloride"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C22H48N3O6.3ClH/c1-23(2,7-3-5-9-24(11-17-26,12-18-2
7)13-19-28)8-4-6-10-25(14-20-29,15-21-30)16-22-31;;;/h3-6,26-31H,7-22H2,1-2H3;
3*1H/q+3;;;/p-3/b5-3+,6-4+;;;"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "OTIWYSKRSMXGNK-VHJGTCNUSA-K"
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 555260869, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C22H48Cl3N3O6"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 55699202, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "C[N+](C)(CC=CC[N+](CCO)(CCO)CCO)CC=CC[N+](CCO)(CCO)CCO.[Cl-]
.[Cl-].[Cl-]"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "C[N+](C/C=C/C[N+](CCO)(CCO)CCO)(C/C=C/C[N+](CCO)(CCO)CCO)C.[
Cl-].[Cl-].[Cl-]"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.408",
        software "Cactvs",
        source "xemistry.com",
        release "2012.11.26"
      },
      value fval { 121, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 555260869, 10, -6 }
    }
  },
  count {
    heavy-atom 34,
    atom-chiral 0,
    atom-chiral-def 0,
    atom-chiral-undef 0,
    bond-chiral 2,
    bond-chiral-def 2,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 4,
    tautomers 1
  }
}