PC-Compounds ::= {
  {
    id {
      id cid 58241649
    },
    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 8,
        bottom 7,
        below 12,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 5,
        top 6,
        bottom 11,
        below 13,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 2,
        top 6,
        bottom 9,
        below 14,
        parity clockwise,
        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 {
              { 10893, 10, -4 },
              { -17373, 10, -4 },
              { -2235, 10, -3 },
              { 31877, 10, -4 },
              { 1578, 10, -4 },
              { 3147, 10, -4 },
              { 10028, 10, -4 },
              { -10696, 10, -4 },
              { -19082, 10, -4 },
              { -11428, 10, -4 },
              { 23405, 10, -4 },
              { 2369, 10, -4 },
              { 12176, 10, -4 },
              { -9602, 10, -4 },
              { -28566, 10, -4 },
              { -17187, 10, -4 },
              { -9975, 10, -4 },
              { 37, 10, -4 },
              { 28248, 10, -4 },
              { 2213, 10, -3 },
              { 1197, 10, -3 },
              { -26124, 10, -4 },
              { -2785, 10, -3 },
              { 4031, 10, -3 }
            },
            y {
              { 18515, 10, -4 },
              { 19877, 10, -4 },
              { -5524, 10, -4 },
              { 299, 10, -3 },
              { -17537, 10, -4 },
              { 7239, 10, -4 },
              { -578, 10, -3 },
              { 8583, 10, -4 },
              { -4016, 10, -4 },
              { -16443, 10, -4 },
              { -7904, 10, -4 },
              { 7714, 10, -4 },
              { -5053, 10, -4 },
              { 10507, 10, -4 },
              { -3144, 10, -4 },
              { -25461, 10, -4 },
              { -16312, 10, -4 },
              { -18439, 10, -4 },
              { -17124, 10, -4 },
              { -8399, 10, -4 },
              { 18082, 10, -4 },
              { 20467, 10, -4 },
              { -13497, 10, -4 },
              { 1465, 10, -4 }
            },
            z {
              { -2356, 10, -4 },
              { 909, 10, -4 },
              { 11345, 10, -4 },
              { 1246, 10, -4 },
              { -29, 10, -3 },
              { 1753, 10, -4 },
              { -281, 10, -3 },
              { -4667, 10, -4 },
              { -2478, 10, -4 },
              { -6983, 10, -4 },
              { 4331, 10, -4 },
              { 12681, 10, -4 },
              { -13564, 10, -4 },
              { -15415, 10, -4 },
              { -7897, 10, -4 },
              { -4617, 10, -4 },
              { -1785, 10, -3 },
              { 9758, 10, -4 },
              { 93, 10, -3 },
              { 15203, 10, -4 },
              { -12011, 10, -4 },
              { -3291, 10, -4 },
              { 12209, 10, -4 },
              { 5842, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "0378B27100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 178333, 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 { 55857, 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 10053149629843593379",
                  "13024252 1 11169908360005380087",
                  "16945 1 18411701014719283686",
                  "18185500 45 17836080452576784127",
                  "20871998 184 18201438120479382359",
                  "21040471 1 18196929963875496534",
                  "23552423 10 18046057435217964044",
                  "2748010 2 18196093231195050486",
                  "29004967 10 18260552220785418506",
                  "369184 2 18342166761307360890",
                  "5084963 1 18059567035588123291",
                  "66348 1 17907860595985297966"
                }
              },
              {
                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 },
                  { 333, 10, -2 },
                  { 192, 10, -2 },
                  { 78, 10, -2 },
                  { 186, 10, -2 },
                  { 35, 10, -2 },
                  { 8, 10, -2 },
                  { 3, 10, -2 },
                  { 5, 10, -1 },
                  { -46, 10, -2 },
                  { -19, 10, -2 },
                  { -27, 10, -2 },
                  { -12, 10, -2 },
                  { -11, 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 { 39074, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1167, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              6,
              5,
              4,
              3,
              7,
              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 3,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}