PC-Compounds ::= {
  {
    id {
      id cid 68197422
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11
      },
      aid2 {
        6,
        21,
        8,
        22,
        9,
        23,
        11,
        24,
        7,
        10,
        18,
        7,
        8,
        12,
        11,
        13,
        9,
        14,
        10,
        15,
        16,
        17,
        19,
        20
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 1,
        top 7,
        bottom 8,
        below 12,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 5,
        top 6,
        bottom 11,
        below 13,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 2,
        top 9,
        bottom 6,
        below 14,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 3,
        top 8,
        bottom 10,
        below 15,
        parity any,
        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,
          20,
          21,
          22,
          23,
          24
        },
        conformers {
          {
            x {
              { 4362, 10, -4 },
              { -22202, 10, -4 },
              { -28516, 10, -4 },
              { 34513, 10, -4 },
              { 7982, 10, -4 },
              { 1177, 10, -4 },
              { 11513, 10, -4 },
              { -13012, 10, -4 },
              { -16151, 10, -4 },
              { -5181, 10, -4 },
              { 25518, 10, -4 },
              { 1675, 10, -4 },
              { 12016, 10, -4 },
              { -14494, 10, -4 },
              { -17504, 10, -4 },
              { -5141, 10, -4 },
              { -7429, 10, -4 },
              { 1498, 10, -3 },
              { 28813, 10, -4 },
              { 25845, 10, -4 },
              { 4092, 10, -4 },
              { -2121, 10, -3 },
              { -30391, 10, -4 },
              { 43338, 10, -4 }
            },
            y {
              { -2271, 10, -3 },
              { -15297, 10, -4 },
              { 11982, 10, -4 },
              { 6633, 10, -4 },
              { 13496, 10, -4 },
              { -10354, 10, -4 },
              { 233, 10, -4 },
              { -6257, 10, -4 },
              { 7978, 10, -4 },
              { 177, 10, -2 },
              { -3404, 10, -4 },
              { -12181, 10, -4 },
              { 815, 10, -4 },
              { -7285, 10, -4 },
              { 8252, 10, -4 },
              { 18885, 10, -4 },
              { 27648, 10, -4 },
              { 20297, 10, -4 },
              { -12984, 10, -4 },
              { -4011, 10, -4 },
              { -21262, 10, -4 },
              { -14514, 10, -4 },
              { 21037, 10, -4 },
              { 4156, 10, -4 }
            },
            z {
              { -4355, 10, -4 },
              { 4187, 10, -4 },
              { -3265, 10, -4 },
              { -1412, 10, -4 },
              { 3084, 10, -4 },
              { 2062, 10, -4 },
              { -2139, 10, -4 },
              { -1971, 10, -4 },
              { 2615, 10, -4 },
              { -167, 10, -3 },
              { 2865, 10, -4 },
              { 12869, 10, -4 },
              { -13105, 10, -4 },
              { -12786, 10, -4 },
              { 13499, 10, -4 },
              { -12585, 10, -4 },
              { 2356, 10, -4 },
              { 123, 10, -4 },
              { -1282, 10, -4 },
              { 138, 10, -2 },
              { -13967, 10, -4 },
              { 13829, 10, -4 },
              { -254, 10, -4 },
              { 1832, 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 "04109C2E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 153327, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 55836, 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 {
                  "12423570 1 12108084257244612769",
                  "12897270 3 18340206289130560204",
                  "13380535 76 18338229354397023703",
                  "14325111 11 18410292506259665768",
                  "16945 1 18266745688016804072",
                  "193761 8 17474950926453071960",
                  "20588541 1 18338518534571398165",
                  "20871998 184 18342461490405493127",
                  "21040471 1 18266179418101077265",
                  "23235685 24 18338509746931303397",
                  "23402655 69 18196635325779410389",
                  "23552423 10 18115306812118406548",
                  "241688 4 16538766158840812650",
                  "2748010 2 18339356495391302269",
                  "369184 2 16877940516664427280",
                  "5084963 1 17987800855102334611",
                  "528886 8 18411694370320396304",
                  "6333449 129 18341046406393214496",
                  "66348 1 18410851100757494401"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 19792, 10, -2 },
                  { 379, 10, -2 },
                  { 197, 10, -2 },
                  { 65, 10, -2 },
                  { 156, 10, -2 },
                  { 44, 10, -2 },
                  { -1, 10, -2 },
                  { -75, 10, -2 },
                  { 0, 10, 0 },
                  { -53, 10, -2 },
                  { 1, 10, -1 },
                  { -2, 10, -2 },
                  { 3, 10, -2 },
                  { 16, 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 { 389283, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1175, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              6,
              11,
              9,
              13,
              10,
              7,
              3,
              4,
              5,
              8,
              12,
              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 -0.68",
          "10 0.27",
          "11 0.28",
          "18 0.36",
          "2 -0.68",
          "21 0.4",
          "22 0.4",
          "23 0.4",
          "24 0.4",
          "3 -0.68",
          "4 -0.68",
          "5 -0.9",
          "6 0.28",
          "7 0.27",
          "8 0.28",
          "9 0.28"
        }
      },
      {
        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 { 22, 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 {
          "11",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 cation",
          "1 5 donor",
          "6 5 6 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 11,
      atom-chiral 4,
      atom-chiral-def 2,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}