PC-Compound ::= {
  id {
    id cid 551630
  },
  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,
      n,
      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
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      3,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      5,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      13,
      14,
      15,
      15
    },
    aid2 {
      10,
      15,
      13,
      15,
      4,
      11,
      12,
      5,
      7,
      16,
      6,
      17,
      18,
      8,
      9,
      19,
      20,
      21,
      10,
      22,
      14,
      23,
      13,
      24,
      25,
      26,
      27,
      28,
      29,
      14,
      30,
      31,
      32
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 4,
      above 3,
      top 5,
      bottom 7,
      below 16,
      parity any,
      type tetrahedral
    }
  },
  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 {
            { 81424, 10, -4 },
            { 81424, 10, -4 },
            { 2866, 10, -3 },
            { 3732, 10, -3 },
            { 45981, 10, -4 },
            { 54641, 10, -4 },
            { 3732, 10, -3 },
            { 63301, 10, -4 },
            { 54641, 10, -4 },
            { 71962, 10, -4 },
            { 2, 10, 0 },
            { 2866, 10, -3 },
            { 71962, 10, -4 },
            { 63301, 10, -4 },
            { 8726, 10, -3 },
            { 3732, 10, -3 },
            { 49966, 10, -4 },
            { 41996, 10, -4 },
            { 3112, 10, -3 },
            { 3732, 10, -3 },
            { 4352, 10, -3 },
            { 63301, 10, -4 },
            { 49272, 10, -4 },
            { 169, 10, -2 },
            { 14631, 10, -4 },
            { 231, 10, -2 },
            { 3486, 10, -3 },
            { 2866, 10, -3 },
            { 2246, 10, -3 },
            { 63301, 10, -4 },
            { 91868, 10, -4 },
            { 91868, 10, -4 }
          },
          y {
            { 3047, 10, -4 },
            { -13047, 10, -4 },
            { 5, 10, -1 },
            { 0, 10, 0 },
            { 5, 10, -1 },
            { 0, 10, 0 },
            { -1, 10, 0 },
            { 5, 10, -1 },
            { -1, 10, 0 },
            { 0, 10, 0 },
            { 0, 10, 0 },
            { 15, 10, -1 },
            { -1, 10, 0 },
            { -15, 10, -1 },
            { -5, 10, -1 },
            { 85, 10, -2 },
            { 9749, 10, -4 },
            { 9749, 10, -4 },
            { -1, 10, 0 },
            { -162, 10, -2 },
            { -1, 10, 0 },
            { 112, 10, -2 },
            { -131, 10, -2 },
            { 5369, 10, -4 },
            { -31, 10, -2 },
            { -5369, 10, -4 },
            { 15, 10, -1 },
            { 212, 10, -2 },
            { 15, 10, -1 },
            { -212, 10, -2 },
            { -9147, 10, -4 },
            { -853, 10, -4 }
          },
          style {
            annotation {
              wavy,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              4,
              6,
              6,
              8,
              9,
              10,
              13
            },
            aid2 {
              16,
              8,
              9,
              10,
              14,
              13,
              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 "3.384",
        software "Cactvs",
        source "xemistry.com",
        release "2011.09.13"
      },
      value fval { 208, 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 3
    },
    {
      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 0
    },
    {
      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 '00000371E0723000000000000000000000000000000120000000300000
000000000048010000001E00000000000C2CC19807320E83000400800220420000020800202000
0888000E88881D262284B11BA4302224C0110EA80790D0B30E2000010000004000400002000000
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 "1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-propan-2-amine"
    },
    {
      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 "1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-2-propanamine"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "1-(1,3-benzodioxol-5-yl)-N,N-dimethylpropan-2-amine"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "1-(1,3-benzodioxol-5-yl)-N,N-dimethyl-propan-2-amine"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "[2-(1,3-benzodioxol-5-yl)-1-methyl-ethyl]-dimethyl-amine"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C12H17NO2/c1-9(13(2)3)6-10-4-5-11-12(7-10)15-8-14-1
1/h4-5,7,9H,6,8H2,1-3H3"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "JEJGUIDNYBAPGN-UHFFFAOYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 26, 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 { 207125929, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C12H17NO2"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 20726888, 10, -5 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC(CC1=CC2=C(C=C1)OCO2)N(C)C"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC(CC1=CC2=C(C=C1)OCO2)N(C)C"
    },
    {
      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 { 217, 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 { 207125929, 10, -6 }
    }
  },
  count {
    heavy-atom 15,
    atom-chiral 1,
    atom-chiral-def 0,
    atom-chiral-undef 1,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}