PC-Compounds ::= {
  {
    id {
      id cid 11243996
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19,
        20,
        21,
        22
      },
      element {
        s,
        s,
        s,
        s,
        p,
        p,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16
      },
      aid2 {
        5,
        6,
        5,
        6,
        5,
        6,
        8,
        9,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        17,
        16,
        18,
        15,
        19,
        16,
        20,
        21,
        22
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -23747, 10, -4 },
              { -23748, 10, -4 },
              { -27281, 10, -4 },
              { -27277, 10, -4 },
              { -18221, 10, -4 },
              { -18218, 10, -4 },
              { 6368, 10, -4 },
              { -285, 10, -4 },
              { -282, 10, -4 },
              { 20604, 10, -4 },
              { 7213, 10, -4 },
              { 7218, 10, -4 },
              { 27731, 10, -4 },
              { 27735, 10, -4 },
              { 21091, 10, -4 },
              { 21098, 10, -4 },
              { 2317, 10, -4 },
              { 2323, 10, -4 },
              { 38616, 10, -4 },
              { 3862, 10, -3 },
              { 26731, 10, -4 },
              { 26739, 10, -4 }
            },
            y {
              { 6, 10, -4 },
              { -2, 10, -4 },
              { -3137, 10, -3 },
              { 31374, 10, -4 },
              { -14002, 10, -4 },
              { 14004, 10, -4 },
              { -1, 10, -4 },
              { -12648, 10, -4 },
              { 12648, 10, -4 },
              { -1, 10, -4 },
              { -24526, 10, -4 },
              { 24526, 10, -4 },
              { -1206, 10, -3 },
              { 12055, 10, -4 },
              { -24244, 10, -4 },
              { 2424, 10, -3 },
              { -34211, 10, -4 },
              { 34212, 10, -4 },
              { -12087, 10, -4 },
              { 12079, 10, -4 },
              { -33524, 10, -4 },
              { 33518, 10, -4 }
            },
            z {
              { 15081, 10, -4 },
              { -15081, 10, -4 },
              { 11, 10, -4 },
              { -8, 10, -4 },
              { 3, 10, -4 },
              { -3, 10, -4 },
              { 0, 10, 0 },
              { -1, 10, -4 },
              { -1, 10, -4 },
              { 2, 10, -4 },
              { -6, 10, -4 },
              { 1, 10, -4 },
              { -2, 10, -4 },
              { 5, 10, -4 },
              { -7, 10, -4 },
              { 6, 10, -4 },
              { -8, 10, -4 },
              { 1, 10, -4 },
              { -2, 10, -4 },
              { 7, 10, -4 },
              { -1, 10, -3 },
              { 1, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00AB91DC00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 386181, 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 { 15257, 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 {
                  "10967382 1 17689997830034479909",
                  "12423570 1 16959835707524085061",
                  "12553582 1 18195248810903218678",
                  "13140716 1 18266455597446279451",
                  "14178342 30 18411690006786598224",
                  "14223421 5 18339366365305165843",
                  "14790565 3 17691984661080165236",
                  "16945 1 18410856563998053892",
                  "193761 8 18410573989451693189",
                  "19591789 44 17402895522974890239",
                  "20510252 161 17982452899301609096",
                  "20511035 2 18129648712894443292",
                  "21160774 45 17616528896863420540",
                  "21501502 16 18409449193351445638",
                  "2334 1 17978228592854450687",
                  "23402539 116 17624413482003796630",
                  "23558518 356 18261111897873669960",
                  "23559900 14 18198627628159041830",
                  "238 59 17043967013209225703",
                  "25 1 17468194445028540893",
                  "2748010 2 18410292506249064388",
                  "34934 24 17977379443687192000",
                  "589210 1 18409730664143971781",
                  "74978 22 18338515240115249855",
                  "7832392 63 18125433116520298285",
                  "81228 2 17257941386268437328",
                  "8809292 202 17756439157374554064"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 35237, 10, -2 },
                  { 465, 10, -2 },
                  { 403, 10, -2 },
                  { 96, 10, -2 },
                  { 27, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { -135, 10, -2 },
                  { 0, 10, 0 },
                  { -77, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 700152, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2087, 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 "2010.07.16"
            },
            value ivec {
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "20",
          "1 -0.5",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 0.15",
          "18 0.15",
          "19 0.15",
          "2 -0.5",
          "20 0.15",
          "21 0.15",
          "22 0.15",
          "3 -0.68",
          "4 -0.68",
          "5 1.31",
          "6 1.31",
          "8 -0.14",
          "9 -0.14"
        }
      },
      {
        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 { 4, 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 {
          "3",
          "6 7 8 10 11 13 15 rings",
          "6 7 9 10 12 14 16 rings",
          "7 1 2 5 6 7 8 9 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      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
    }
  }
}