PC-Compound ::= {
  id {
    id cid 4137285
  },
  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
    },
    element {
      o,
      n,
      c,
      c,
      c,
      c,
      c,
      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,
      h,
      h,
      h
    },
    charge {
      {
        aid 2,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      2,
      2,
      2,
      3,
      3,
      3,
      4,
      4,
      5,
      5,
      6,
      6,
      6,
      7,
      7,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      18,
      19
    },
    aid2 {
      4,
      5,
      3,
      4,
      6,
      20,
      5,
      7,
      21,
      8,
      22,
      9,
      23,
      24,
      25,
      26,
      27,
      28,
      29,
      10,
      11,
      12,
      13,
      14,
      30,
      15,
      31,
      16,
      32,
      17,
      33,
      18,
      34,
      18,
      35,
      19,
      36,
      19,
      37,
      38,
      39
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    tetrahedral {
      center 3,
      above 2,
      top 5,
      bottom 7,
      below 21,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 4,
      above 1,
      top 2,
      bottom 8,
      below 22,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 5,
      above 1,
      top 3,
      bottom 9,
      below 23,
      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,
        33,
        34,
        35,
        36,
        37,
        38,
        39
      },
      conformers {
        {
          x {
            { 45691, 10, -4 },
            { 29511, 10, -4 },
            { 32601, 10, -4 },
            { 37601, 10, -4 },
            { 42601, 10, -4 },
            { 2, 10, 0 },
            { 26723, 10, -4 },
            { 37601, 10, -4 },
            { 48479, 10, -4 },
            { 2894, 10, -3 },
            { 46261, 10, -4 },
            { 58424, 10, -4 },
            { 44411, 10, -4 },
            { 2894, 10, -3 },
            { 46261, 10, -4 },
            { 64302, 10, -4 },
            { 50289, 10, -4 },
            { 37601, 10, -4 },
            { 60234, 10, -4 },
            { 25866, 10, -4 },
            { 26477, 10, -4 },
            { 43125, 10, -4 },
            { 48724, 10, -4 },
            { 21916, 10, -4 },
            { 14103, 10, -4 },
            { 18084, 10, -4 },
            { 31739, 10, -4 },
            { 23079, 10, -4 },
            { 21707, 10, -4 },
            { 23571, 10, -4 },
            { 5163, 10, -3 },
            { 60946, 10, -4 },
            { 38245, 10, -4 },
            { 23571, 10, -4 },
            { 5163, 10, -3 },
            { 70468, 10, -4 },
            { 47767, 10, -4 },
            { 37601, 10, -4 },
            { 63879, 10, -4 }
          },
          y {
            { 526, 10, -4 },
            { 526, 10, -4 },
            { 10036, 10, -4 },
            { -5352, 10, -4 },
            { 10036, 10, -4 },
            { 3616, 10, -4 },
            { 18126, 10, -4 },
            { -15352, 10, -4 },
            { 18126, 10, -4 },
            { -20352, 10, -4 },
            { -20352, 10, -4 },
            { 17081, 10, -4 },
            { 27262, 10, -4 },
            { -30352, 10, -4 },
            { -30352, 10, -4 },
            { 25171, 10, -4 },
            { 35352, 10, -4 },
            { -35352, 10, -4 },
            { 34307, 10, -4 },
            { -449, 10, -3 },
            { 9066, 10, -4 },
            { -8167, 10, -4 },
            { 9066, 10, -4 },
            { 9512, 10, -4 },
            { 5532, 10, -4 },
            { -2281, 10, -4 },
            { 21771, 10, -4 },
            { 23142, 10, -4 },
            { 14482, 10, -4 },
            { -17252, 10, -4 },
            { -17252, 10, -4 },
            { 11417, 10, -4 },
            { 2791, 10, -3 },
            { -33452, 10, -4 },
            { -33452, 10, -4 },
            { 24523, 10, -4 },
            { 41016, 10, -4 },
            { -41552, 10, -4 },
            { 39323, 10, -4 }
          },
          style {
            annotation {
              wavy,
              wavy,
              wavy,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              3,
              4,
              5,
              8,
              8,
              9,
              9,
              10,
              11,
              12,
              13,
              14,
              15,
              16,
              17
            },
            aid2 {
              7,
              8,
              9,
              10,
              11,
              12,
              13,
              14,
              15,
              16,
              17,
              18,
              18,
              19,
              19
            }
          }
        }
      }
    }
  },
  charge 1,
  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 { 281, 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 1
    },
    {
      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 2
    },
    {
      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 '00000371E07A2000000000000000000000000000000160000000306000
000000000000014000001E00100000000C3CE19806320083C00400800220420000820000200000
088880080C890A262280B1198F300864D00198A80790C0A00E0000000000000000000000000000
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 "3,4-dimethyl-2,5-diphenyl-oxazolidin-3-ium"
    },
    {
      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 "3,4-dimethyl-2,5-diphenyloxazolidin-3-ium"
    },
    {
      urn {
        label "IUPAC Name",
        name "Preferred",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "3,4-dimethyl-2,5-diphenyl-1,3-oxazolidin-3-ium"
    },
    {
      urn {
        label "IUPAC Name",
        name "Systematic",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "3,4-dimethyl-2,5-diphenyl-1,3-oxazolidin-3-ium"
    },
    {
      urn {
        label "IUPAC Name",
        name "Traditional",
        datatype string,
        version "2.0.2",
        software "LexiChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "3,4-dimethyl-2,5-diphenyl-oxazolidin-3-ium"
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C17H19NO/c1-13-16(14-9-5-3-6-10-14)19-17(18(13)2)15
-11-7-4-8-12-15/h3-13,16-17H,1-2H3/p+1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "UYHFNMAZLZQLFT-UHFFFAOYSA-O"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 35, 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 { 254154489, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C17H20NO+"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 2543468, 10, -4 }
    },
    {
      urn {
        label "SMILES",
        name "Canonical",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC1C(OC([NH+]1C)C2=CC=CC=C2)C3=CC=CC=C3"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "CC1C(OC([NH+]1C)C2=CC=CC=C2)C3=CC=CC=C3"
    },
    {
      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 { 137, 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 { 254154489, 10, -6 }
    }
  },
  count {
    heavy-atom 19,
    atom-chiral 3,
    atom-chiral-def 0,
    atom-chiral-undef 3,
    bond-chiral 0,
    bond-chiral-def 0,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}