PC-Compounds ::= {
  {
    id {
      id cid 59567451
    },
    atoms {
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        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15
      },
      element {
        o,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        10
      },
      aid2 {
        9,
        7,
        10,
        8,
        10,
        6,
        8,
        9,
        12,
        13,
        14,
        15,
        8,
        9,
        11
      },
      order {
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 4,
        ltop -1,
        lbottom 6,
        right 8,
        rtop 7,
        rbottom 3,
        parity opposite,
        type planar
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15
        },
        conformers {
          {
            x {
              { -25849, 10, -4 },
              { -4207, 10, -4 },
              { 17446, 10, -4 },
              { 1193, 10, -3 },
              { -19829, 10, -4 },
              { 25258, 10, -4 },
              { -5018, 10, -4 },
              { 8811, 10, -4 },
              { -17939, 10, -4 },
              { 9398, 10, -4 },
              { 12961, 10, -4 },
              { -12828, 10, -4 },
              { -28399, 10, -4 },
              { 30027, 10, -4 },
              { 27243, 10, -4 }
            },
            y {
              { 689, 10, -4 },
              { -16406, 10, -4 },
              { -9024, 10, -4 },
              { 13905, 10, -4 },
              { 12663, 10, -4 },
              { 1593, 10, -3 },
              { -3528, 10, -4 },
              { 1515, 10, -4 },
              { 344, 10, -3 },
              { -19184, 10, -4 },
              { -29546, 10, -4 },
              { 1442, 10, -3 },
              { 18063, 10, -4 },
              { 10286, 10, -4 },
              { 25713, 10, -4 }
            },
            z {
              { -9312, 10, -4 },
              { 1478, 10, -4 },
              { 557, 10, -4 },
              { -1622, 10, -4 },
              { 9701, 10, -4 },
              { -1943, 10, -4 },
              { 234, 10, -4 },
              { -385, 10, -4 },
              { -329, 10, -4 },
              { 1621, 10, -4 },
              { 2595, 10, -4 },
              { 16837, 10, -4 },
              { 10287, 10, -4 },
              { 5076, 10, -4 },
              { 57, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "038CED5B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 24953, 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 { 30866, 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 {
                  "16945 1 18263926544550966234",
                  "18185500 45 18053943944350707795",
                  "21040471 1 18337391672602294332",
                  "23552423 10 18341327778269617591",
                  "2748010 2 18336553836136384638",
                  "29004967 10 17900552176518526563",
                  "5084963 1 18270951354521428331"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 17502, 10, -2 },
                  { 306, 10, -2 },
                  { 187, 10, -2 },
                  { 73, 10, -2 },
                  { 8, 10, -1 },
                  { 23, 10, -2 },
                  { 2, 10, -2 },
                  { -121, 10, -2 },
                  { -27, 10, -2 },
                  { -103, 10, -2 },
                  { 13, 10, -2 },
                  { 35, 10, -2 },
                  { -8, 10, -2 },
                  { -34, 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 { 367453, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1009, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              3,
              2,
              4,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "15",
          "1 -0.57",
          "10 0.6",
          "11 0.06",
          "12 0.37",
          "13 0.37",
          "14 0.36",
          "15 0.36",
          "2 -0.66",
          "3 -0.66",
          "4 -0.5",
          "5 -0.8",
          "6 -0.67",
          "7 0.45",
          "8 0.66",
          "9 0.63"
        }
      },
      {
        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 { 1, 10, 0 }
      },
      {
        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 {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 5 donor",
          "3 2 3 10 cation",
          "3 3 4 8 cation",
          "5 2 3 7 8 10 rings"
        }
      }
    },
    count {
      heavy-atom 10,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 9
    }
  }
}