PC-Compounds ::= {
  {
    id {
      id cid 16062593
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14
      },
      aid2 {
        15,
        24,
        15,
        16,
        25,
        17,
        26,
        16,
        17,
        9,
        22,
        23,
        9,
        10,
        12,
        15,
        18,
        11,
        19,
        13,
        16,
        14,
        20,
        14,
        17,
        21
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 7,
        top 8,
        bottom 15,
        below 18,
        parity clockwise,
        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,
          21,
          22,
          23,
          24,
          25,
          26
        },
        conformers {
          {
            x {
              { -31981, 10, -4 },
              { -40778, 10, -4 },
              { 17368, 10, -4 },
              { 33482, 10, -4 },
              { 21156, 10, -4 },
              { 37983, 10, -4 },
              { -31119, 10, -4 },
              { -12325, 10, -4 },
              { -27116, 10, -4 },
              { -4959, 10, -4 },
              { 8875, 10, -4 },
              { -5858, 10, -4 },
              { 15342, 10, -4 },
              { 7975, 10, -4 },
              { -34113, 10, -4 },
              { 1629, 10, -3 },
              { 29778, 10, -4 },
              { -31277, 10, -4 },
              { -995, 10, -3 },
              { -11453, 10, -4 },
              { 12725, 10, -4 },
              { -41256, 10, -4 },
              { -27286, 10, -4 },
              { -36468, 10, -4 },
              { 2237, 10, -3 },
              { 4321, 10, -3 }
            },
            y {
              { -5255, 10, -4 },
              { 11198, 10, -4 },
              { 21682, 10, -4 },
              { -19505, 10, -4 },
              { 24113, 10, -4 },
              { 305, 10, -4 },
              { 1784, 10, -4 },
              { -5993, 10, -4 },
              { -5385, 10, -4 },
              { 5778, 10, -4 },
              { 5198, 10, -4 },
              { -18346, 10, -4 },
              { -7155, 10, -4 },
              { -18927, 10, -4 },
              { 936, 10, -4 },
              { 17669, 10, -4 },
              { -8099, 10, -4 },
              { -15509, 10, -4 },
              { 15441, 10, -4 },
              { -27605, 10, -4 },
              { -28702, 10, -4 },
              { 1332, 10, -4 },
              { -3035, 10, -4 },
              { -638, 10, -4 },
              { 30081, 10, -4 },
              { -20061, 10, -4 }
            },
            z {
              { 17899, 10, -4 },
              { 5115, 10, -4 },
              { 13153, 10, -4 },
              { 7405, 10, -4 },
              { -9128, 10, -4 },
              { -2789, 10, -4 },
              { -18196, 10, -4 },
              { -4148, 10, -4 },
              { -5962, 10, -4 },
              { -2836, 10, -4 },
              { -1143, 10, -4 },
              { -3763, 10, -4 },
              { -76, 10, -3 },
              { -207, 10, -3 },
              { 6034, 10, -4 },
              { 2, 10, -2 },
              { 987, 10, -4 },
              { -6807, 10, -4 },
              { -3116, 10, -4 },
              { -4797, 10, -4 },
              { -195, 10, -3 },
              { -1921, 10, -3 },
              { -26325, 10, -4 },
              { 253, 10, -2 },
              { 13968, 10, -4 },
              { 8543, 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 "00F5188100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 518125, 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 { 61076, 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 {
                  "10130415 120 18335976481031594034",
                  "104564 63 18126009260803397216",
                  "11471102 20 18409443657233702815",
                  "12251169 10 18410299111951281995",
                  "124424 183 17968366841242533183",
                  "13132413 78 18200877249327055264",
                  "13140716 1 18339356482490563378",
                  "13380535 21 18119819250804179670",
                  "13922767 16 18341894065270092657",
                  "14289901 80 16081092596979837103",
                  "15375462 189 18335137570865785602",
                  "15653759 3 17530967973234360991",
                  "16945 1 18411695469948289542",
                  "17357990 137 17488764327445641609",
                  "17844478 74 17821731628371170487",
                  "18186145 218 18413106186221141894",
                  "18219364 16 18335136501281655279",
                  "19026448 4 16515684403455092094",
                  "200 152 18271796944142377231",
                  "20511035 2 18197214956741899422",
                  "20671657 1 18267304416318216364",
                  "20715346 28 17749665289880028669",
                  "21029758 27 18261680268555691318",
                  "21501502 16 18267583704919242038",
                  "21639500 275 18341599460615223141",
                  "22094290 62 18343019999367777611",
                  "22854114 111 18335987565925161285",
                  "2334 1 18050842513990749750",
                  "23402539 116 17987789714484897486",
                  "23419403 2 15370566016922278430",
                  "23493267 7 16950834804786378077",
                  "23557571 272 14764344968389706475",
                  "25 1 18410014351187245062",
                  "2748010 2 18194116554296714878",
                  "350125 39 18194405725670294334",
                  "6049 1 17603581941636224157",
                  "7364860 26 18200869703522865468",
                  "74978 22 18272366528949748103",
                  "7615 1 17774430689821043437",
                  "77492 1 17775283880700285711",
                  "81228 2 17186155366959683214"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 30966, 10, -2 },
                  { 633, 10, -2 },
                  { 216, 10, -2 },
                  { 114, 10, -2 },
                  { 261, 10, -2 },
                  { 53, 10, -2 },
                  { -8, 10, -2 },
                  { 3, 10, -1 },
                  { -9, 10, -1 },
                  { -18, 10, -1 },
                  { -1, 10, -1 },
                  { 88, 10, -2 },
                  { 17, 10, -2 },
                  { -3, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 659196, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1714, 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,
              20,
              18,
              4,
              17,
              13,
              5,
              11,
              2,
              10,
              8,
              15,
              9,
              16,
              21,
              19,
              6,
              12,
              3,
              7,
              14
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "25",
          "1 -0.65",
          "10 -0.15",
          "11 0.09",
          "12 -0.15",
          "13 0.09",
          "14 -0.15",
          "15 0.66",
          "16 0.63",
          "17 0.63",
          "19 0.15",
          "2 -0.57",
          "20 0.15",
          "21 0.15",
          "22 0.36",
          "23 0.36",
          "24 0.5",
          "25 0.5",
          "26 0.5",
          "3 -0.65",
          "4 -0.65",
          "5 -0.57",
          "6 -0.57",
          "7 -0.99",
          "8 -0.14",
          "9 0.47"
        }
      },
      {
        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 { 4, 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 {
          "12",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 cation",
          "1 7 donor",
          "3 1 2 15 anion",
          "3 3 5 16 anion",
          "3 4 6 17 anion",
          "6 8 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 17,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}