PC-Compounds ::= {
  {
    id {
      id cid 5316905
    },
    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,
        25,
        26,
        27,
        28,
        29,
        30,
        31
      },
      element {
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 1,
          value -1
        },
        {
          aid 2,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15
      },
      aid2 {
        2,
        4,
        8,
        9,
        10,
        11,
        27,
        5,
        16,
        17,
        6,
        18,
        19,
        7,
        11,
        10,
        12,
        20,
        21,
        22,
        23,
        24,
        25,
        13,
        26,
        14,
        28,
        15,
        29,
        15,
        30,
        31
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          25,
          26,
          27,
          28,
          29,
          30,
          31
        },
        conformers {
          {
            x {
              { -39989, 10, -4 },
              { -34406, 10, -4 },
              { 19768, 10, -4 },
              { -20635, 10, -4 },
              { -11837, 10, -4 },
              { 2009, 10, -4 },
              { 13215, 10, -4 },
              { -43032, 10, -4 },
              { -34188, 10, -4 },
              { 24228, 10, -4 },
              { 6355, 10, -4 },
              { 15052, 10, -4 },
              { 37036, 10, -4 },
              { 27808, 10, -4 },
              { 38616, 10, -4 },
              { -21443, 10, -4 },
              { -16779, 10, -4 },
              { -16432, 10, -4 },
              { -11185, 10, -4 },
              { -53156, 10, -4 },
              { -38775, 10, -4 },
              { -42959, 10, -4 },
              { -30416, 10, -4 },
              { -28079, 10, -4 },
              { -44526, 10, -4 },
              { 1123, 10, -4 },
              { 25565, 10, -4 },
              { 6734, 10, -4 },
              { 45456, 10, -4 },
              { 29284, 10, -4 },
              { 48437, 10, -4 }
            },
            y {
              { -8065, 10, -4 },
              { 2624, 10, -4 },
              { -20227, 10, -4 },
              { -755, 10, -4 },
              { -3827, 10, -4 },
              { -7828, 10, -4 },
              { 823, 10, -4 },
              { 5898, 10, -4 },
              { 14489, 10, -4 },
              { -7207, 10, -4 },
              { -20703, 10, -4 },
              { 14758, 10, -4 },
              { -1979, 10, -4 },
              { 20129, 10, -4 },
              { 1187, 10, -3 },
              { -9477, 10, -4 },
              { 7753, 10, -4 },
              { -11742, 10, -4 },
              { 4882, 10, -4 },
              { 7856, 10, -4 },
              { 14673, 10, -4 },
              { -2824, 10, -4 },
              { 11335, 10, -4 },
              { 22335, 10, -4 },
              { 17866, 10, -4 },
              { -30164, 10, -4 },
              { -28266, 10, -4 },
              { 21344, 10, -4 },
              { -84, 10, -2 },
              { 3087, 10, -3 },
              { 16254, 10, -4 }
            },
            z {
              { 5263, 10, -4 },
              { -1387, 10, -4 },
              { -1642, 10, -4 },
              { -5757, 10, -4 },
              { 6445, 10, -4 },
              { 3211, 10, -4 },
              { 1768, 10, -4 },
              { -13318, 10, -4 },
              { 7919, 10, -4 },
              { -1275, 10, -4 },
              { 1056, 10, -4 },
              { 2763, 10, -4 },
              { -3383, 10, -4 },
              { 68, 10, -3 },
              { -2344, 10, -4 },
              { -12353, 10, -4 },
              { -11493, 10, -4 },
              { 12507, 10, -4 },
              { 13056, 10, -4 },
              { -9682, 10, -4 },
              { -18249, 10, -4 },
              { -19911, 10, -4 },
              { 17669, 10, -4 },
              { 3385, 10, -4 },
              { 9127, 10, -4 },
              { 1191, 10, -4 },
              { -3621, 10, -4 },
              { 5097, 10, -4 },
              { -5739, 10, -4 },
              { 143, 10, -3 },
              { -3924, 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 "0051212900000007"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 344634, 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 { 25463, 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 {
                  "10608611 8 18334011688001427965",
                  "10980938 120 18411418388812468482",
                  "11031198 65 18409453595909344958",
                  "11471102 20 18410571773596773684",
                  "11543360 7 16056596611921698752",
                  "12654215 9 18408322181596777500",
                  "12730499 353 18333453127858199555",
                  "13380535 76 18409167744440275874",
                  "13705890 14 14979961384655806036",
                  "13922767 16 18410289220746789080",
                  "14251717 144 18412540994395057614",
                  "14415576 193 18410296912679905252",
                  "14897335 6 18340484560156684978",
                  "14911166 2 18340780299273504998",
                  "15219456 202 18261396662890216363",
                  "15442244 35 17981611467926278408",
                  "15775835 57 18342176699724391140",
                  "16945 1 18341345443839286730",
                  "18186145 218 18410579465540276853",
                  "20279233 1 17458345213266733851",
                  "20606313 2 18410572877450841436",
                  "20645477 70 18340482266744687839",
                  "21499 59 18411134779057774230",
                  "21524375 3 18335700593627812002",
                  "21639500 275 18411973672043687589",
                  "21730867 7 18333729096048299407",
                  "22289505 5 18264194829910179085",
                  "22854114 111 18410012139009906160",
                  "231179 274 17894622652070179484",
                  "23402539 116 18272363205088088276",
                  "23402655 69 18342737412042244077",
                  "23557571 272 17458347438212709261",
                  "23598291 2 17916023452167564783",
                  "25 1 18410014338365562026",
                  "2748010 2 18124610931532185642",
                  "3060560 45 18343018878808939062",
                  "3082319 5 17989200435021042269",
                  "4028521 119 18187919561124051957",
                  "4072396 5 18336530648219688690",
                  "474 4 18335702779571188125",
                  "4990 188 18060149738491602854",
                  "57096353 35 18131346419177907173",
                  "58051976 378 18272368689497841055",
                  "6333272 397 18336549433557334618",
                  "633830 44 18271817799659339821",
                  "77492 1 17632581513436921715",
                  "81539 233 18259983777732466190",
                  "84936 182 18059853999881536392"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 29286, 10, -2 },
                  { 803, 10, -2 },
                  { 195, 10, -2 },
                  { 87, 10, -2 },
                  { 581, 10, -2 },
                  { 16, 10, -2 },
                  { -11, 10, -2 },
                  { -271, 10, -2 },
                  { -136, 10, -2 },
                  { -125, 10, -2 },
                  { 15, 10, -2 },
                  { 74, 10, -2 },
                  { -12, 10, -2 },
                  { 1, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 618848, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1677, 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 {
              7,
              8,
              12,
              6,
              5,
              11,
              4,
              9,
              10,
              1,
              2,
              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 {
          "20",
          "1 -0.75",
          "10 -0.15",
          "11 -0.3",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "2 -0.02",
          "26 0.15",
          "27 0.27",
          "28 0.15",
          "29 0.15",
          "3 0.03",
          "30 0.15",
          "31 0.15",
          "4 0.26",
          "5 0.18",
          "6 -0.18",
          "8 0.26",
          "9 0.26"
        }
      },
      {
        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 { 3, 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 {
          "5",
          "1 1 anion",
          "1 3 cation",
          "1 3 donor",
          "5 3 6 7 10 11 rings",
          "6 7 10 12 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      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
    }
  }
}