PC-Compounds ::= {
  {
    id {
      id cid 122903
    },
    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,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12
      },
      aid2 {
        7,
        10,
        6,
        7,
        8,
        6,
        7,
        8,
        13,
        9,
        11,
        10,
        14,
        12,
        15,
        16,
        17,
        18,
        19,
        20
      },
      order {
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 7,
        bottom 8,
        below 13,
        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 {
              { -14755, 10, -4 },
              { 5061, 10, -4 },
              { 4483, 10, -4 },
              { 22757, 10, -4 },
              { 6271, 10, -4 },
              { -833, 10, -4 },
              { -1203, 10, -4 },
              { 20248, 10, -4 },
              { -15506, 10, -4 },
              { -21584, 10, -4 },
              { 31511, 10, -4 },
              { -3645, 10, -3 },
              { 697, 10, -3 },
              { -20922, 10, -4 },
              { 30774, 10, -4 },
              { 30992, 10, -4 },
              { 41115, 10, -4 },
              { -40106, 10, -4 },
              { -41542, 10, -4 },
              { -39298, 10, -4 }
            },
            y {
              { 11745, 10, -4 },
              { -23533, 10, -4 },
              { 23482, 10, -4 },
              { 169, 10, -4 },
              { 9, 10, -4 },
              { -12847, 10, -4 },
              { 12665, 10, -4 },
              { 166, 10, -4 },
              { -12478, 10, -4 },
              { -578, 10, -4 },
              { 326, 10, -4 },
              { 874, 10, -4 },
              { 47, 10, -4 },
              { -2185, 10, -3 },
              { 93, 10, -2 },
              { -8634, 10, -4 },
              { 43, 10, -3 },
              { 6355, 10, -4 },
              { -8816, 10, -4 },
              { 6423, 10, -4 }
            },
            z {
              { 69, 10, -4 },
              { -474, 10, -4 },
              { -358, 10, -4 },
              { -13161, 10, -4 },
              { 4401, 10, -4 },
              { 996, 10, -4 },
              { 943, 10, -4 },
              { -1054, 10, -4 },
              { 217, 10, -4 },
              { 68, 10, -4 },
              { 8969, 10, -4 },
              { -616, 10, -4 },
              { 15375, 10, -4 },
              { -194, 10, -4 },
              { 15161, 10, -4 },
              { 15203, 10, -4 },
              { 374, 10, -3 },
              { 8126, 10, -4 },
              { -885, 10, -4 },
              { -9612, 10, -4 }
            },
            data {
              {
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                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0001E01700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 211103, 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 { 25373, 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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                  "13380536 305 18337961206746043573",
                  "15775835 57 18040719215965413748",
                  "161256 15 18126852590284727742",
                  "16945 1 18410862061814681683",
                  "193761 8 17690277114699078563",
                  "20645476 183 17677346029154780606",
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                  "21501502 16 17979068615348256181",
                  "23235685 24 18410004438423675331",
                  "2334 1 17978229692677308353",
                  "23380061 330 18341882030650344931",
                  "23402539 116 18272354383019430022",
                  "23402655 69 18195507226970540621",
                  "23463225 33 18262231132107261762",
                  "23552423 10 17973450901357511459",
                  "23559900 14 18342182189763363668",
                  "241688 4 17905614302382976987",
                  "2748010 2 18121499326241358605",
                  "5084963 1 18059298797980232867",
                  "528886 8 18411695500081463483",
                  "53812653 166 18343013389650525169"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 79, 10, -2 },
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                  { 0, 10, 0 },
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                  { -1, 10, -2 },
                  { 0, 10, 0 }
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              },
              {
                urn {
                  label "Shape",
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                  datatype double,
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                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 460029, 10, -3 }
              },
              {
                urn {
                  label "Shape",
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                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1268, 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 "2012.02.08"
            },
            value ivec {
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              4,
              5,
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              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 {
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          "1 -0.23",
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          "11 0.06",
          "12 0.14",
          "14 0.15",
          "2 -0.57",
          "3 -0.57",
          "4 -0.57",
          "5 0.18",
          "6 0.49",
          "7 0.66",
          "8 0.45",
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      },
      {
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          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 14, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
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          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 anion",
          "6 1 5 6 7 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 12,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 19
    }
  }
}