PC-Compounds ::= {
  {
    id {
      id cid 6027
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20
      },
      element {
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10
      },
      aid2 {
        9,
        10,
        6,
        17,
        7,
        18,
        8,
        19,
        9,
        20,
        7,
        8,
        11,
        9,
        12,
        10,
        13,
        14,
        15,
        16
      },
      order {
        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 2,
        top 8,
        bottom 7,
        below 11,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 3,
        top 9,
        bottom 6,
        below 12,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 4,
        top 6,
        bottom 10,
        below 13,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 1,
        top 7,
        bottom 5,
        below 14,
        parity counterclockwise,
        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
        },
        conformers {
          {
            x {
              { -6204, 10, -4 },
              { 12279, 10, -4 },
              { -1642, 10, -3 },
              { 25933, 10, -4 },
              { -19031, 10, -4 },
              { 5783, 10, -4 },
              { -8016, 10, -4 },
              { 14116, 10, -4 },
              { -14729, 10, -4 },
              { 6289, 10, -4 },
              { 4881, 10, -4 },
              { -6891, 10, -4 },
              { 1721, 10, -3 },
              { -2379, 10, -3 },
              { 4639, 10, -4 },
              { 12074, 10, -4 },
              { 21166, 10, -4 },
              { -1182, 10, -3 },
              { 2328, 10, -3 },
              { -26618, 10, -4 }
            },
            y {
              { -16154, 10, -4 },
              { 20399, 10, -4 },
              { 18056, 10, -4 },
              { -458, 10, -3 },
              { -7992, 10, -4 },
              { 8389, 10, -4 },
              { 7927, 10, -4 },
              { -3677, 10, -4 },
              { -5712, 10, -4 },
              { -16654, 10, -4 },
              { 8953, 10, -4 },
              { 9994, 10, -4 },
              { -2429, 10, -4 },
              { -5839, 10, -4 },
              { -19088, 10, -4 },
              { -24995, 10, -4 },
              { 20415, 10, -4 },
              { 26552, 10, -4 },
              { -5475, 10, -4 },
              { -14057, 10, -4 }
            },
            z {
              { 7459, 10, -4 },
              { 2078, 10, -4 },
              { -968, 10, -4 },
              { -5668, 10, -4 },
              { -1073, 10, -3 },
              { -2127, 10, -4 },
              { 4451, 10, -4 },
              { 2217, 10, -4 },
              { 2681, 10, -4 },
              { 608, 10, -4 },
              { -1304, 10, -3 },
              { 15174, 10, -4 },
              { 1266, 10, -3 },
              { 8851, 10, -4 },
              { -9963, 10, -4 },
              { 4737, 10, -4 },
              { -1872, 10, -4 },
              { 132, 10, -4 },
              { -14981, 10, -4 },
              { -10322, 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 "0000178B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 220104, 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 { 508, 10, -1 }
              },
              {
                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 11591920903023295466",
                  "137420 1 12953381491018266547",
                  "16945 1 18410289220293329219",
                  "18185500 45 18122055403872683419",
                  "21040471 1 18121218675550235288",
                  "21922407 69 15911102700615157866",
                  "23552423 10 18336546109236771142",
                  "241688 4 18195521493801715186",
                  "2748010 2 17977390760630825634",
                  "29004967 10 17832994123442755337",
                  "5084963 1 18131633412897397258"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 17645, 10, -2 },
                  { 246, 10, -2 },
                  { 2, 10, 0 },
                  { 78, 10, -2 },
                  { 56, 10, -2 },
                  { 44, 10, -2 },
                  { -7, 10, -2 },
                  { 0, 10, 0 },
                  { -5, 10, -1 },
                  { -1, 10, -1 },
                  { 16, 10, -2 },
                  { -16, 10, -2 },
                  { -15, 10, -2 },
                  { -3, 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 { 350273, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1021, 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 "2010.05.05"
            },
            value ivec {
              1,
              2,
              4,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "14",
          "1 -0.56",
          "10 0.28",
          "17 0.4",
          "18 0.4",
          "19 0.4",
          "2 -0.68",
          "20 0.4",
          "3 -0.68",
          "4 -0.68",
          "5 -0.68",
          "6 0.28",
          "7 0.28",
          "8 0.28",
          "9 0.56"
        }
      },
      {
        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 { 12, 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 {
          "10",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "6 1 6 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 10,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}