PC-Compound ::= {
  id {
    id cid 46229155
  },
  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,
      40,
      41,
      42,
      43,
      44,
      45,
      46,
      47,
      48,
      49,
      50,
      51,
      52,
      53,
      54,
      55,
      56,
      57,
      58,
      59,
      60,
      61,
      62,
      63,
      64,
      65,
      66,
      67,
      68,
      69,
      70,
      71,
      72,
      73,
      74,
      75,
      76,
      77,
      78,
      79
    },
    element {
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      o,
      n,
      n,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      c,
      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,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h,
      h
    },
    charge {
      {
        aid 2,
        value -1
      },
      {
        aid 10,
        value 1
      }
    }
  },
  bonds {
    aid1 {
      1,
      1,
      2,
      3,
      3,
      4,
      4,
      5,
      6,
      6,
      7,
      8,
      8,
      9,
      9,
      10,
      10,
      10,
      11,
      11,
      11,
      12,
      12,
      12,
      12,
      13,
      14,
      14,
      15,
      15,
      15,
      16,
      16,
      17,
      17,
      18,
      18,
      18,
      19,
      19,
      20,
      20,
      21,
      21,
      21,
      22,
      23,
      24,
      24,
      26,
      26,
      26,
      27,
      27,
      28,
      28,
      29,
      29,
      30,
      31,
      32,
      32,
      32,
      33,
      34,
      34,
      34,
      35,
      35,
      36,
      36,
      36,
      37,
      37,
      38,
      38,
      39,
      40,
      40,
      42,
      42,
      42,
      43,
      43,
      43
    },
    aid2 {
      13,
      16,
      10,
      24,
      33,
      25,
      34,
      25,
      30,
      36,
      33,
      39,
      42,
      41,
      43,
      14,
      16,
      21,
      13,
      23,
      26,
      13,
      15,
      17,
      20,
      14,
      19,
      44,
      18,
      24,
      25,
      17,
      45,
      46,
      47,
      19,
      22,
      48,
      49,
      50,
      23,
      27,
      22,
      51,
      52,
      28,
      29,
      53,
      54,
      55,
      56,
      57,
      30,
      58,
      32,
      59,
      31,
      60,
      31,
      61,
      62,
      63,
      64,
      35,
      65,
      66,
      67,
      37,
      38,
      68,
      69,
      70,
      39,
      71,
      40,
      72,
      41,
      41,
      73,
      74,
      75,
      76,
      77,
      78,
      79
    },
    order {
      single,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      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,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      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
    }
  },
  stereo {
    tetrahedral {
      center 10,
      above 2,
      top 14,
      bottom 16,
      below 21,
      parity any,
      type tetrahedral
    },
    tetrahedral {
      center 12,
      above 13,
      top 15,
      bottom 17,
      below 20,
      parity clockwise,
      type tetrahedral
    },
    tetrahedral {
      center 13,
      above 1,
      top 12,
      bottom 11,
      below 14,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 14,
      above 10,
      top 19,
      bottom 13,
      below 44,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 15,
      above 12,
      top 24,
      bottom 18,
      below 25,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 16,
      above 1,
      top 17,
      bottom 10,
      below 45,
      parity counterclockwise,
      type tetrahedral
    },
    tetrahedral {
      center 18,
      above 15,
      top 19,
      bottom 22,
      below 48,
      parity clockwise,
      type tetrahedral
    },
    planar {
      left 22,
      ltop 18,
      lbottom 21,
      right 28,
      rtop 32,
      rbottom 59,
      parity same,
      type planar
    }
  },
  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,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79
      },
      conformers {
        {
          x {
            { 68125, 10, -4 },
            { 81623, 10, -4 },
            { 87612, 10, -4 },
            { 88802, 10, -4 },
            { 100082, 10, -4 },
            { 2866, 10, -3 },
            { 104548, 10, -4 },
            { 7181, 10, -3 },
            { 8665, 10, -3 },
            { 77555, 10, -4 },
            { 60426, 10, -4 },
            { 60426, 10, -4 },
            { 65488, 10, -4 },
            { 74053, 10, -4 },
            { 82287, 10, -4 },
            { 72494, 10, -4 },
            { 63929, 10, -4 },
            { 87679, 10, -4 },
            { 79114, 10, -4 },
            { 52236, 10, -4 },
            { 8612, 10, -3 },
            { 91182, 10, -4 },
            { 52236, 10, -4 },
            { 89707, 10, -4 },
            { 90177, 10, -4 },
            { 63517, 10, -4 },
            { 44778, 10, -4 },
            { 101127, 10, -4 },
            { 44778, 10, -4 },
            { 3732, 10, -3 },
            { 3732, 10, -3 },
            { 107005, 10, -4 },
            { 95032, 10, -4 },
            { 96692, 10, -4 },
            { 92936, 10, -4 },
            { 2, 10, 0 },
            { 83421, 10, -4 },
            { 100357, 10, -4 },
            { 81325, 10, -4 },
            { 98261, 10, -4 },
            { 88746, 10, -4 },
            { 69714, 10, -4 },
            { 9407, 10, -3 },
            { 70595, 10, -4 },
            { 76514, 10, -4 },
            { 64361, 10, -4 },
            { 57913, 10, -4 },
            { 95444, 10, -4 },
            { 73542, 10, -4 },
            { 80823, 10, -4 },
            { 91692, 10, -4 },
            { 84411, 10, -4 },
            { 95452, 10, -4 },
            { 93001, 10, -4 },
            { 5762, 10, -3 },
            { 65432, 10, -4 },
            { 69413, 10, -4 },
            { 44778, 10, -4 },
            { 106143, 10, -4 },
            { 44778, 10, -4 },
            { 31951, 10, -4 },
            { 101989, 10, -4 },
            { 110649, 10, -4 },
            { 112021, 10, -4 },
            { 100501, 10, -4 },
            { 101584, 10, -4 },
            { 92883, 10, -4 },
            { 169, 10, -2 },
            { 14631, 10, -4 },
            { 231, 10, -2 },
            { 7882, 10, -3 },
            { 106256, 10, -4 },
            { 102862, 10, -4 },
            { 63652, 10, -4 },
            { 68415, 10, -4 },
            { 75776, 10, -4 },
            { 89914, 10, -4 },
            { 98671, 10, -4 },
            { 98227, 10, -4 }
          },
          y {
            { 41776, 10, -4 },
            { 35566, 10, -4 },
            { 6923, 10, -4 },
            { 39453, 10, -4 },
            { 30923, 10, -4 },
            { 26969, 10, -4 },
            { 3293, 10, -4 },
            { -25485, 10, -4 },
            { -38893, 10, -4 },
            { 26431, 10, -4 },
            { 10697, 10, -4 },
            { 2463, 10, -3 },
            { 17664, 10, -4 },
            { 18564, 10, -4 },
            { 23405, 10, -4 },
            { 33398, 10, -4 },
            { 32498, 10, -4 },
            { 12497, 10, -4 },
            { 11597, 10, -4 },
            { 21969, 10, -4 },
            { 27331, 10, -4 },
            { 20364, 10, -4 },
            { 13358, 10, -4 },
            { 16701, 10, -4 },
            { 29548, 10, -4 },
            { 1186, 10, -4 },
            { 26275, 10, -4 },
            { 21409, 10, -4 },
            { 9052, 10, -4 },
            { 21969, 10, -4 },
            { 13358, 10, -4 },
            { 13319, 10, -4 },
            { 219, 10, -4 },
            { 45597, 10, -4 },
            { -9559, 10, -4 },
            { 21969, 10, -4 },
            { -12633, 10, -4 },
            { -16262, 10, -4 },
            { -22411, 10, -4 },
            { -2604, 10, -3 },
            { -29115, 10, -4 },
            { -35263, 10, -4 },
            { -45597, 10, -4 },
            { 10798, 10, -4 },
            { 40887, 10, -4 },
            { 38682, 10, -4 },
            { 33998, 10, -4 },
            { 904, 10, -3 },
            { 8879, 10, -4 },
            { 5637, 10, -4 },
            { 30049, 10, -4 },
            { 33291, 10, -4 },
            { 14369, 10, -4 },
            { 21953, 10, -4 },
            { -73, 10, -3 },
            { -4711, 10, -4 },
            { 3102, 10, -4 },
            { 32475, 10, -4 },
            { 25054, 10, -4 },
            { 2852, 10, -4 },
            { 10258, 10, -4 },
            { 9675, 10, -4 },
            { 8303, 10, -4 },
            { 16963, 10, -4 },
            { 40704, 10, -4 },
            { 49405, 10, -4 },
            { 50488, 10, -4 },
            { 27339, 10, -4 },
            { 18869, 10, -4 },
            { 166, 10, -2 },
            { -8477, 10, -4 },
            { -14356, 10, -4 },
            { -30197, 10, -4 },
            { -33964, 10, -4 },
            { -41326, 10, -4 },
            { -36562, 10, -4 },
            { -50197, 10, -4 },
            { -49753, 10, -4 },
            { -40996, 10, -4 }
          },
          style {
            annotation {
              wavy,
              wedge-up,
              wedge-down,
              wedge-down,
              wedge-up,
              wedge-up,
              wedge-up,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic,
              aromatic
            },
            aid1 {
              10,
              12,
              13,
              14,
              15,
              16,
              18,
              20,
              20,
              23,
              27,
              29,
              30,
              35,
              35,
              37,
              38,
              39,
              40
            },
            aid2 {
              2,
              20,
              11,
              44,
              24,
              45,
              48,
              23,
              27,
              29,
              30,
              31,
              31,
              37,
              38,
              39,
              40,
              41,
              41
            }
          }
        }
      }
    }
  },
  charge 0,
  props {
    {
      urn {
        label "Compound",
        name "Canonicalized",
        datatype uint,
        release "2010.05.05"
      },
      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 { 12, 10, 2 }
    },
    {
      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 10
    },
    {
      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 9
    },
    {
      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 '00000371F07F3C00000000000000000000000000000162C480003C60C1
000000162C58014000001E00040000000F2CE1980632CE83100400880224D24800820800252200
2888010EECC80F6636C4B59B9F312A65E011DAE987FEFDFFDFA040010000024000508006800034
A040000000000000'H
    },
    {
      urn {
        label "InChI",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "InChI=1S/C32H36N2O9/c1-7-18-16-34(37)26-14-21(18)30(29(36)41
-6,17-42-28(35)19-8-11-24(39-4)25(12-19)40-5)31-15-27(34)43-32(26,31)33(2)23-1
0-9-20(38-3)13-22(23)31/h7-13,21,26-27H,14-17H2,1-6H3/b18-7-/t21-,26-,27-,30-,
31-,32-,34?/m0/s1"
    },
    {
      urn {
        label "InChIKey",
        name "Standard",
        datatype string,
        version "1.0.3",
        software "InChI",
        source "nist.gov",
        release "2011.09.13"
      },
      value sval "CAQVRIQAFXXBGM-GSDABDDYSA-N"
    },
    {
      urn {
        label "Log P",
        name "XLogP3-AA",
        datatype double,
        version "3.0",
        source "sioc-ccbg.ac.cn",
        release "2011.09.13"
      },
      value fval { 29, 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 { 592242081, 10, -6 }
    },
    {
      urn {
        label "Molecular Formula",
        datatype string,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value sval "C32H36N2O9"
    },
    {
      urn {
        label "Molecular Weight",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 59263624, 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=C1C[N+]2(C3CC1C(C45C3(N(C6=C4C=C(C=C6)OC)C)OC2C5)(COC(=O)
C7=CC(=C(C=C7)OC)OC)C(=O)OC)[O-]"
    },
    {
      urn {
        label "SMILES",
        name "Isomeric",
        datatype string,
        version "1.7.4",
        software "OEChem",
        source "openeye.com",
        release "2011.09.13"
      },
      value sval "C/C=C\1/C[N+]2([C@H]3C[C@@H]1[C@@]([C@@]45[C@@]3(N(C6=C4C=C(
C=C6)OC)C)O[C@H]2C5)(COC(=O)C7=CC(=C(C=C7)OC)OC)C(=O)OC)[O-]"
    },
    {
      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 { 111, 10, 0 }
    },
    {
      urn {
        label "Weight",
        name "MonoIsotopic",
        datatype double,
        version "2.1",
        software "PubChem",
        source "ncbi.nlm.nih.gov",
        release "2011.09.13"
      },
      value fval { 592242081, 10, -6 }
    }
  },
  count {
    heavy-atom 43,
    atom-chiral 7,
    atom-chiral-def 6,
    atom-chiral-undef 1,
    bond-chiral 1,
    bond-chiral-def 1,
    bond-chiral-undef 0,
    isotope-atom 0,
    covalent-unit 1,
    tautomers 1
  }
}