PC-Compound ::= {
  id {
    id cid 13266
  },
  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
    },
    element {
      cl,
      n,
      n,
      n,
      n,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14
    },
    aid2 {
      32,
      9,
      15,
      15,
      16,
      15,
      26,
      27,
      16,
      28,
      29,
      16,
      30,
      31,
      8,
      9,
      17,
      18,
      10,
      11,
      19,
      20,
      12,
      21,
      13,
      22,
      14,
      23,
      14,
      24,
      25
    },
    order {
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { 7404, 10, -3 },
            { 2269, 10, -3 },
            { 3135, 10, -3 },
            { 4001, 10, -3 },
            { 4001, 10, -3 },
            { 48671, 10, -4 },
            { 1403, 10, -3 },
            { 1403, 10, -3 },
            { 2269, 10, -3 },
            { 5369, 10, -4 },
            { 2269, 10, -3 },
            { 5369, 10, -4 },
            { 2269, 10, -3 },
            { 1403, 10, -3 },
            { 3135, 10, -3 },
            { 4001, 10, -3 },
            { 11909, 10, -4 },
            { 7924, 10, -4 },
            { 2481, 10, -3 },
            { 28796, 10, -4 },
            { 0, 10, 0 },
            { 28059, 10, -4 },
            { 0, 10, 0 },
            { 28059, 10, -4 },
            { 1403, 10, -3 },
            { 4001, 10, -3 },
            { 4538, 10, -3 },
            { 4538, 10, -3 },
            { 34641, 10, -4 },
            { 5404, 10, -3 },
            { 48671, 10, -4 },
            { 8404, 10, -3 }
          },
          y {
            { 3965, 10, -3 },
            { 512, 10, -2 },
            { 662, 10, -2 },
            { 512, 10, -2 },
            { 812, 10, -2 },
            { 662, 10, -2 },
            { 362, 10, -2 },
            { 262, 10, -2 },
            { 412, 10, -2 },
            { 212, 10, -2 },
            { 212, 10, -2 },
            { 112, 10, -2 },
            { 112, 10, -2 },
            { 62, 10, -2 },
            { 562, 10, -2 },
            { 712, 10, -2 },
            { 42026, 10, -4 },
            { 35123, 10, -4 },
            { 35374, 10, -4 },
            { 42277, 10, -4 },
            { 243, 10, -2 },
            { 243, 10, -2 },
            { 81, 10, -2 },
            { 81, 10, -2 },
            { 0, 10, 0 },
            { 45, 10, -1 },
            { 543, 10, -2 },
            { 843, 10, -2 },
            { 843, 10, -2 },
            { 693, 10, -2 },
            { 6, 10, 0 },
            { 3965, 10, -3 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              8,
              8,
              10,
              11,
              12,
              13
            },
            aid2 {
              10,
              11,
              12,
              13,
              14,
              14
            }
          }
        }
      }
    }
  },
  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 { 236, 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 1
    },
    {
      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 4
    },
    {
      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 4
    },
    {
      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 '00000371E0738000040000000000000000000000000000000000300000
000000000000010000001C00100000000C00C11804310082400000A00220422400020001200000
0888000000880820228091118020002080000888071080800E0000000000000000000000000000
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 "1-(diaminomethylene)-2-(2-phenylethyl)guanidine;hydrochloride"
    },
    {
      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 "1-(diaminomethylidene)-2-(2-phenylethyl)guanidine;hydrochlor
ide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "1-(diaminomethylidene)-2-(2-phenylethyl)guanidine;hydrochlor
ide"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "1-[bis(azanyl)methylidene]-2-(2-phenylethyl)guanidine;hydroc
hloride"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.2.0",
        software "LexiChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "1-(diaminomethylene)-2-phenethyl-guanidine;hydrochloride"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "InChI=1S/C10H15N5.ClH/c11-9(12)15-10(13)14-7-6-8-4-2-1-3-5-8
;/h1-5H,6-7H2,(H6,11,12,13,14,15);1H"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.4",
        software "InChI",
        source "iupac.org",
        release "2012.11.26"
      },
      value sval "YSUCWSWKRIOILX-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 241109423, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value sval "C10H16ClN5"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2012.11.26"
      },
      value fval { 24172054, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "C1=CC=C(C=C1)CCN=C(N)N=C(N)N.Cl"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.9.0",
        software "OEChem",
        source "openeye.com",
        release "2012.11.26"
      },
      value sval "C1=CC=C(C=C1)CCN=C(N)N=C(N)N.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 { 103, 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 { 241109423, 10, -6 }
    }
  },
  count {
    heavy-atom 16,
    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 5
  }
}