PC-Compound ::= {
  id {
    id cid 4076
  },
  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 {
      o,
      o,
      o,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      11,
      13,
      13,
      13,
      14,
      14,
      14,
      15,
      15,
      15
    },
    aid2 {
      10,
      13,
      11,
      14,
      12,
      15,
      9,
      22,
      23,
      6,
      7,
      8,
      9,
      16,
      17,
      11,
      18,
      10,
      19,
      20,
      21,
      12,
      12,
      24,
      25,
      26,
      27,
      28,
      29,
      30,
      31,
      32
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      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
      },
      conformers {
        {
          x {
            { 2866, 10, -3 },
            { 63301, 10, -4 },
            { 45981, 10, -4 },
            { 3732, 10, -3 },
            { 45981, 10, -4 },
            { 45981, 10, -4 },
            { 54641, 10, -4 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 54641, 10, -4 },
            { 45981, 10, -4 },
            { 2, 10, 0 },
            { 71962, 10, -4 },
            { 54641, 10, -4 },
            { 48101, 10, -4 },
            { 52087, 10, -4 },
            { 6001, 10, -3 },
            { 31951, 10, -4 },
            { 352, 10, -2 },
            { 31215, 10, -4 },
            { 31951, 10, -4 },
            { 4269, 10, -3 },
            { 169, 10, -2 },
            { 14631, 10, -4 },
            { 231, 10, -2 },
            { 68862, 10, -4 },
            { 77331, 10, -4 },
            { 75062, 10, -4 },
            { 57741, 10, -4 },
            { 6001, 10, -3 },
            { 51541, 10, -4 }
          },
          y {
            { 1655, 10, -3 },
            { 1655, 10, -3 },
            { 2655, 10, -3 },
            { -2845, 10, -3 },
            { -345, 10, -3 },
            { -1345, 10, -3 },
            { 155, 10, -3 },
            { 155, 10, -3 },
            { -1845, 10, -3 },
            { 1155, 10, -3 },
            { 1155, 10, -3 },
            { 1655, 10, -3 },
            { 1155, 10, -3 },
            { 1155, 10, -3 },
            { 3155, 10, -3 },
            { -19276, 10, -4 },
            { -12373, 10, -4 },
            { -155, 10, -3 },
            { -155, 10, -3 },
            { -12624, 10, -4 },
            { -19527, 10, -4 },
            { -3155, 10, -3 },
            { -3155, 10, -3 },
            { 16919, 10, -4 },
            { 845, 10, -3 },
            { 6181, 10, -4 },
            { 6181, 10, -4 },
            { 845, 10, -3 },
            { 16919, 10, -4 },
            { 26181, 10, -4 },
            { 3465, 10, -3 },
            { 36919, 10, -4 }
          },
          style {
            annotation {
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              5,
              5,
              7,
              8,
              10,
              11
            },
            aid2 {
              7,
              8,
              11,
              10,
              12,
              12
            }
          }
        }
      }
    }
  },
  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 { 163, 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 4
    },
    {
      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 1
    },
    {
      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 5
    },
    {
      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 '00000371E0723000000000000000000000000000000000000000300000
000000000000010000001E00100000000C04C19806320680400400800220420000020800202000
0088800688880D272284B11B80302225D0150AA80790F0BC0E2000010800004000400002100000
8000000000000000'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-(3,4,5-trimethoxyphenyl)ethanamine"
    },
    {
      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-(3,4,5-trimethoxyphenyl)ethanamine"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-(3,4,5-trimethoxyphenyl)ethanamine"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-(3,4,5-trimethoxyphenyl)ethanamine"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "2-(3,4,5-trimethoxyphenyl)ethylamine"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C11H17NO3/c1-13-9-6-8(4-5-12)7-10(14-2)11(9)15-3/h6
-7H,4-5,12H2,1-3H3"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "RHCSKNNOAZULRK-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 7, 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 { 211120843, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C11H17NO3"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 21125758, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "COC1=CC(=CC(=C1OC)OC)CCN"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "COC1=CC(=CC(=C1OC)OC)CCN"
    },
    {
      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 { 537, 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 { 211120843, 10, -6 }
    }
  },
  count {
    heavy-atom 15,
    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 1
  }
}