PC-Compounds ::= {
  {
    id {
      id cid 5779
    },
    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 {
        7,
        9,
        6,
        17,
        8,
        18,
        9,
        19,
        10,
        20,
        7,
        8,
        11,
        10,
        12,
        9,
        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 1,
        top 6,
        bottom 10,
        below 12,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 3,
        top 9,
        bottom 6,
        below 13,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 1,
        top 4,
        bottom 8,
        below 14,
        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
        },
        conformers {
          {
            x {
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              { -3694, 10, -4 },
              { -19163, 10, -4 },
              { -1161, 10, -3 },
              { 30811, 10, -4 },
              { -3233, 10, -4 },
              { 7773, 10, -4 },
              { -15552, 10, -4 },
              { -10281, 10, -4 },
              { 2133, 10, -3 },
              { -1947, 10, -4 },
              { 8733, 10, -4 },
              { -24146, 10, -4 },
              { -15506, 10, -4 },
              { 21138, 10, -4 },
              { 24695, 10, -4 },
              { 4816, 10, -4 },
              { -12331, 10, -4 },
              { -1144, 10, -3 },
              { 2768, 10, -3 }
            },
            y {
              { -10644, 10, -4 },
              { 2262, 10, -3 },
              { 8003, 10, -4 },
              { -20048, 10, -4 },
              { -3229, 10, -4 },
              { 8527, 10, -4 },
              { 2749, 10, -4 },
              { 1816, 10, -4 },
              { -12194, 10, -4 },
              { 2402, 10, -4 },
              { 5521, 10, -4 },
              { 8216, 10, -4 },
              { 2216, 10, -4 },
              { -17124, 10, -4 },
              { -383, 10, -3 },
              { 12444, 10, -4 },
              { 26013, 10, -4 },
              { 6103, 10, -4 },
              { -29371, 10, -4 },
              { -12125, 10, -4 }
            },
            z {
              { -5652, 10, -4 },
              { 5617, 10, -4 },
              { -11734, 10, -4 },
              { 9625, 10, -4 },
              { -4529, 10, -4 },
              { 6308, 10, -4 },
              { -2439, 10, -4 },
              { 575, 10, -4 },
              { -2162, 10, -4 },
              { 4392, 10, -4 },
              { 16781, 10, -4 },
              { -11904, 10, -4 },
              { 7322, 10, -4 },
              { -10426, 10, -4 },
              { 13393, 10, -4 },
              { 7118, 10, -4 },
              { 8869, 10, -4 },
              { -18376, 10, -4 },
              { 6872, 10, -4 },
              { -6903, 10, -4 }
            },
            data {
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                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0000169300000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 240329, 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 { 50803, 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 {
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                  "12716758 59 18334846212931612122",
                  "13024252 1 13479140089904642332",
                  "137420 1 14494468632371253663",
                  "15310529 11 16877662348796664824",
                  "16945 1 18129648695561632180",
                  "20653085 51 17386291986857280900",
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                  "23235685 24 18339925909207083561",
                  "23552423 10 18261957461381357966",
                  "2748010 2 18198900503666700548",
                  "29004967 10 18126287686337217898",
                  "369184 2 17167861967595978272"
                }
              },
              {
                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 },
                  { 282, 10, -2 },
                  { 176, 10, -2 },
                  { 91, 10, -2 },
                  { 229, 10, -2 },
                  { 21, 10, -2 },
                  { -2, 10, -2 },
                  { -36, 10, -2 },
                  { -43, 10, -2 },
                  { -72, 10, -2 },
                  { 41, 10, -2 },
                  { -24, 10, -2 },
                  { -2, 10, -2 },
                  { 38, 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 { 352154, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1045, 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 {
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              8,
              4,
              1,
              6,
              5,
              7,
              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 {
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          "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 { 2, 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 {
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          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "5 1 6 7 8 9 rings"
        }
      }
    },
    count {
      heavy-atom 10,
      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
    }
  }
}