PC-Compounds ::= {
  {
    id {
      id cid 72629
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19
      },
      element {
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        11,
        11
      },
      aid2 {
        5,
        6,
        7,
        18,
        8,
        11,
        19,
        6,
        7,
        12,
        8,
        13,
        9,
        14,
        10,
        10,
        15,
        11,
        16,
        17
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 6,
        bottom 7,
        below 12,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 1,
        top 8,
        bottom 5,
        below 13,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 2,
        top 5,
        bottom 9,
        below 14,
        parity clockwise,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19
        },
        conformers {
          {
            x {
              { 16551, 10, -4 },
              { 25273, 10, -4 },
              { -15941, 10, -4 },
              { -31415, 10, -4 },
              { 18103, 10, -4 },
              { 6464, 10, -4 },
              { 15951, 10, -4 },
              { -6746, 10, -4 },
              { 2075, 10, -4 },
              { -8355, 10, -4 },
              { -21958, 10, -4 },
              { 26158, 10, -4 },
              { 6487, 10, -4 },
              { 18311, 10, -4 },
              { 559, 10, -4 },
              { -22297, 10, -4 },
              { -24997, 10, -4 },
              { 23231, 10, -4 },
              { -28839, 10, -4 }
            },
            y {
              { -129, 10, -2 },
              { 14532, 10, -4 },
              { -17155, 10, -4 },
              { 6329, 10, -4 },
              { -5443, 10, -4 },
              { -14644, 10, -4 },
              { 9275, 10, -4 },
              { -9413, 10, -4 },
              { 13564, 10, -4 },
              { 5394, 10, -4 },
              { 10462, 10, -4 },
              { -829, 10, -3 },
              { -23976, 10, -4 },
              { 13843, 10, -4 },
              { 24308, 10, -4 },
              { 21386, 10, -4 },
              { 6453, 10, -4 },
              { 10667, 10, -4 },
              { 1025, 10, -3 }
            },
            z {
              { 6295, 10, -4 },
              { 4689, 10, -4 },
              { 2591, 10, -4 },
              { -4719, 10, -4 },
              { -5858, 10, -4 },
              { -379, 10, -3 },
              { -4745, 10, -4 },
              { 227, 10, -4 },
              { -945, 10, -4 },
              { 1278, 10, -4 },
              { 4976, 10, -4 },
              { -12474, 10, -4 },
              { -9301, 10, -4 },
              { -14422, 10, -4 },
              { -91, 10, -4 },
              { 5672, 10, -4 },
              { 14701, 10, -4 },
              { 13381, 10, -4 },
              { -13239, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00011BB500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 15062, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 35527, 10, -3 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "12524768 44 18339934713984869135",
                  "13380535 76 18411695508565857374",
                  "16945 1 18267873787004820586",
                  "18185500 45 18336271141257028046",
                  "21040471 1 18410020943766852484",
                  "23552423 10 18261119628751297758",
                  "241688 4 17188702939680357450",
                  "2748010 2 18339372958027139862",
                  "5084963 1 17914895327246032195",
                  "66348 1 18411145709770654413"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 2029, 10, -1 },
                  { 339, 10, -2 },
                  { 185, 10, -2 },
                  { 74, 10, -2 },
                  { 141, 10, -2 },
                  { 27, 10, -2 },
                  { -1, 10, -2 },
                  { -91, 10, -2 },
                  { -4, 10, -2 },
                  { -28, 10, -2 },
                  { 13, 10, -2 },
                  { -8, 10, -2 },
                  { -1, 10, -2 },
                  { 7, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 425454, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1141, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.07.16"
            },
            value ivec {
              1,
              3,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "16",
          "1 -0.3",
          "10 -0.12",
          "11 0.42",
          "12 0.1",
          "13 0.1",
          "15 0.15",
          "18 0.4",
          "19 0.4",
          "2 -0.68",
          "3 -0.57",
          "4 -0.68",
          "5 -0.05",
          "6 0.05",
          "7 0.51",
          "8 0.56",
          "9 -0.29"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 14, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "7",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 donor",
          "7 1 5 6 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 11,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}