PC-Compounds ::= {
  {
    id {
      id cid 7533
    },
    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 {
        s,
        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,
        1,
        1,
        2,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11
      },
      aid2 {
        2,
        3,
        4,
        5,
        24,
        6,
        23,
        7,
        8,
        12,
        9,
        13,
        14,
        10,
        15,
        16,
        11,
        17,
        18,
        11,
        19,
        20,
        21,
        22
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    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 {
              { 21745, 10, -4 },
              { 22227, 10, -4 },
              { 29676, 10, -4 },
              { 24882, 10, -4 },
              { 528, 10, -3 },
              { -4152, 10, -4 },
              { -9599, 10, -4 },
              { -15337, 10, -4 },
              { -19271, 10, -4 },
              { -24979, 10, -4 },
              { -30472, 10, -4 },
              { 1088, 10, -4 },
              { -1498, 10, -4 },
              { -14947, 10, -4 },
              { -21022, 10, -4 },
              { -11102, 10, -4 },
              { -13848, 10, -4 },
              { -23603, 10, -4 },
              { -33281, 10, -4 },
              { -19903, 10, -4 },
              { -36832, 10, -4 },
              { -36832, 10, -4 },
              { 1424, 10, -4 },
              { 18898, 10, -4 }
            },
            y {
              { 826, 10, -4 },
              { -15464, 10, -4 },
              { 501, 10, -3 },
              { 5824, 10, -4 },
              { 4426, 10, -4 },
              { 3767, 10, -4 },
              { -1047, 10, -3 },
              { 14019, 10, -4 },
              { -14185, 10, -4 },
              { 10176, 10, -4 },
              { -393, 10, -3 },
              { 6474, 10, -4 },
              { -17819, 10, -4 },
              { -11266, 10, -4 },
              { 14913, 10, -4 },
              { 23917, 10, -4 },
              { -15067, 10, -4 },
              { -24044, 10, -4 },
              { 17326, 10, -4 },
              { 10887, 10, -4 },
              { -4212, 10, -4 },
              { -6571, 10, -4 },
              { 1476, 10, -4 },
              { -20111, 10, -4 }
            },
            z {
              { 135, 10, -3 },
              { 678, 10, -4 },
              { 12762, 10, -4 },
              { -11911, 10, -4 },
              { 4422, 10, -4 },
              { -7065, 10, -4 },
              { -8394, 10, -4 },
              { -5088, 10, -4 },
              { 2846, 10, -4 },
              { 6134, 10, -4 },
              { 4266, 10, -4 },
              { -1629, 10, -3 },
              { -8795, 10, -4 },
              { -17949, 10, -4 },
              { -14434, 10, -4 },
              { -2995, 10, -4 },
              { 12332, 10, -4 },
              { 799, 10, -4 },
              { 6412, 10, -4 },
              { 15828, 10, -4 },
              { -4668, 10, -4 },
              { 12789, 10, -4 },
              { 13476, 10, -4 },
              { 8712, 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 "00001D6D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 79453, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 30505, 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 {
                  "10857977 72 18411420648033948377",
                  "12932764 1 17988925578230180214",
                  "13024252 1 15285350705021517421",
                  "14325111 11 18342459201430484817",
                  "15775835 57 18272091590897327290",
                  "16945 1 18410858797676485917",
                  "20645464 45 17704348883575780338",
                  "20653085 51 15410623540688638625",
                  "20871998 184 18200881789497845015",
                  "21028194 46 18200593571163743669",
                  "23235687 12 17748821908558423196",
                  "23552423 10 18113620053733265866",
                  "3248919 1 18259699003888303038",
                  "369184 2 17704065196791139023",
                  "5084963 1 18336268925043230377"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 20764, 10, -2 },
                  { 479, 10, -2 },
                  { 145, 10, -2 },
                  { 103, 10, -2 },
                  { 163, 10, -2 },
                  { 25, 10, -2 },
                  { 3, 10, -2 },
                  { -4, 10, -2 },
                  { -11, 10, -1 },
                  { -49, 10, -2 },
                  { 6, 10, -2 },
                  { 36, 10, -2 },
                  { -12, 10, -2 },
                  { 1, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 391093, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1292, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              6,
              4,
              7,
              5,
              2,
              8,
              3,
              9
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "8",
          "1 1.62",
          "2 -0.68",
          "23 0.42",
          "24 0.5",
          "3 -0.65",
          "4 -0.65",
          "5 -0.91",
          "6 0.36"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 32, 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 {
          "6",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "4 1 2 3 4 anion",
          "6 6 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 11,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}