PC-Compound ::= {
  id {
    id cid 3518
  },
  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
    },
    element {
      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,
      h,
      h,
      h,
      h,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      1,
      1,
      2,
      2,
      3,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      8,
      9,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      12,
      12,
      12,
      13,
      13
    },
    aid2 {
      5,
      6,
      12,
      13,
      14,
      14,
      33,
      34,
      14,
      35,
      36,
      7,
      15,
      16,
      8,
      17,
      18,
      10,
      19,
      20,
      9,
      21,
      22,
      11,
      23,
      24,
      11,
      25,
      26,
      27,
      28,
      13,
      29,
      30,
      31,
      32
    },
    order {
      single,
      single,
      single,
      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
    }
  },
  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
      },
      conformers {
        {
          x {
            { 3821, 10, -3 },
            { 39776, 10, -4 },
            { 37516, 10, -4 },
            { 23774, 10, -4 },
            { 2821, 10, -3 },
            { 45281, 10, -4 },
            { 21139, 10, -4 },
            { 45281, 10, -4 },
            { 3821, 10, -3 },
            { 21139, 10, -4 },
            { 2821, 10, -3 },
            { 42037, 10, -4 },
            { 3595, 10, -3 },
            { 33689, 10, -4 },
            { 22841, 10, -4 },
            { 29815, 10, -4 },
            { 48381, 10, -4 },
            { 5127, 10, -3 },
            { 1515, 10, -3 },
            { 18039, 10, -4 },
            { 5127, 10, -3 },
            { 48381, 10, -4 },
            { 4358, 10, -3 },
            { 36606, 10, -4 },
            { 18039, 10, -4 },
            { 1515, 10, -3 },
            { 29815, 10, -4 },
            { 22841, 10, -4 },
            { 46226, 10, -4 },
            { 47266, 10, -4 },
            { 31761, 10, -4 },
            { 3072, 10, -3 },
            { 33741, 10, -4 },
            { 43663, 10, -4 },
            { 2, 10, 0 },
            { 21402, 10, -4 }
          },
          y {
            { 1218, 10, -3 },
            { -14231, 10, -4 },
            { -31403, 10, -4 },
            { -20859, 10, -4 },
            { 1218, 10, -3 },
            { 19251, 10, -4 },
            { 19251, 10, -4 },
            { 29251, 10, -4 },
            { 36322, 10, -4 },
            { 29251, 10, -4 },
            { 36322, 10, -4 },
            { 2941, 10, -4 },
            { -4992, 10, -4 },
            { -22165, 10, -4 },
            { 908, 10, -3 },
            { 6191, 10, -4 },
            { 13882, 10, -4 },
            { 20856, 10, -4 },
            { 20856, 10, -4 },
            { 13882, 10, -4 },
            { 27646, 10, -4 },
            { 3462, 10, -3 },
            { 39422, 10, -4 },
            { 42311, 10, -4 },
            { 3462, 10, -3 },
            { 27646, 10, -4 },
            { 42311, 10, -4 },
            { 39422, 10, -4 },
            { -163, 10, -3 },
            { 6273, 10, -4 },
            { -421, 10, -4 },
            { -8324, 10, -4 },
            { -36322, 10, -4 },
            { -32213, 10, -4 },
            { -25778, 10, -4 },
            { -15131, 10, -4 }
          }
        }
      }
    }
  },
  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 "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 167, 10, 0 }
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Acceptor",
        datatype uint,
        implementation "E_NHACCEPTORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 2
    },
    {
      urn {
        label "Count",
        name "Hydrogen Bond Donor",
        datatype uint,
        implementation "E_NHDONORS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 2
    },
    {
      urn {
        label "Count",
        name "Rotatable Bond",
        datatype uint,
        implementation "E_NROTBONDS",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value ival 3
    },
    {
      urn {
        label "Fingerprint",
        name "SubStructure Keys",
        datatype fingerprint,
        parameters "extended 2",
        implementation "E_SCREEN",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value binary '00000371E0738000000000000000000000000000000000000000000000
000000160000000000001C00100000000800C10004010003400000200000002400000001000000
000000080000004002008000140000000000800001108000000000000000000000000000000000
0000000000000000'H
    },
    {
      urn {
        label "IUPAC Name",
        name "Allowed",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-[2-(azocan-1-yl)ethyl]guanidine"
    },
    {
      urn {
        label "IUPAC Name",
        name "CAS-like Style",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-[2-(1-azocanyl)ethyl]guanidine"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-[2-(azocan-1-yl)ethyl]guanidine"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-[2-(azocan-1-yl)ethyl]guanidine"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-[2-(azocan-1-yl)ethyl]guanidine"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C10H22N4/c11-10(12)13-6-9-14-7-4-2-1-3-5-8-14/h1-9H
2,(H4,11,12,13)"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "ACGDKVXYNVEAGU-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 5, 10, -1 }
    },
    {
      urn {
        label "Mass",
        name "Exact",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 198184447, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C10H22N4"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 19830848, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C1CCCN(CCC1)CCN=C(N)N"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C1CCCN(CCC1)CCN=C(N)N"
    },
    {
      urn {
        label "Topological",
        name "Polar Surface Area",
        datatype double,
        implementation "E_TPSA",
        version "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 676, 10, -1 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 198184447, 10, -6 }
    }
  },
  count {
    heavy-atom 14,
    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 1,
    tautomers 2
  }
}