PC-Compounds ::= {
  {
    id {
      id cid 65711057
    },
    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,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 3,
          value -1
        },
        {
          aid 7,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15
      },
      aid2 {
        16,
        17,
        7,
        7,
        9,
        16,
        20,
        16,
        17,
        24,
        13,
        9,
        10,
        11,
        12,
        14,
        18,
        15,
        19,
        17,
        21,
        14,
        15,
        22,
        23
      },
      order {
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        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,
          23,
          24
        },
        conformers {
          {
            x {
              { -41158, 10, -4 },
              { -40421, 10, -4 },
              { 50388, 10, -4 },
              { 50038, 10, -4 },
              { -1947, 10, -3 },
              { -40067, 10, -4 },
              { 44136, 10, -4 },
              { 2052, 10, -4 },
              { -12695, 10, -4 },
              { 9212, 10, -4 },
              { 8838, 10, -4 },
              { -19333, 10, -4 },
              { 2994, 10, -3 },
              { 23155, 10, -4 },
              { 22782, 10, -4 },
              { -33215, 10, -4 },
              { -34182, 10, -4 },
              { 4101, 10, -4 },
              { 342, 10, -3 },
              { -14047, 10, -4 },
              { -14333, 10, -4 },
              { 28402, 10, -4 },
              { 27731, 10, -4 },
              { -50219, 10, -4 }
            },
            y {
              { 25882, 10, -4 },
              { -22628, 10, -4 },
              { -6958, 10, -4 },
              { 8207, 10, -4 },
              { 10701, 10, -4 },
              { -127, 10, -4 },
              { 469, 10, -4 },
              { -598, 10, -4 },
              { -979, 10, -4 },
              { -8767, 10, -4 },
              { 7924, 10, -4 },
              { -12318, 10, -4 },
              { 106, 10, -4 },
              { -8415, 10, -4 },
              { 8275, 10, -4 },
              { 11573, 10, -4 },
              { -12347, 10, -4 },
              { -15438, 10, -4 },
              { 14333, 10, -4 },
              { 19052, 10, -4 },
              { -21669, 10, -4 },
              { -14909, 10, -4 },
              { 15029, 10, -4 },
              { 269, 10, -4 }
            },
            z {
              { -6105, 10, -4 },
              { 5403, 10, -4 },
              { -7988, 10, -4 },
              { 7881, 10, -4 },
              { -26, 10, -2 },
              { 59, 10, -4 },
              { -39, 10, -4 },
              { 72, 10, -4 },
              { 124, 10, -4 },
              { -868, 10, -3 },
              { 8784, 10, -4 },
              { 2876, 10, -4 },
              { -5, 10, -4 },
              { -8719, 10, -4 },
              { 8746, 10, -4 },
              { -2744, 10, -4 },
              { 2935, 10, -4 },
              { -15582, 10, -4 },
              { 15699, 10, -4 },
              { -4626, 10, -4 },
              { 5159, 10, -4 },
              { -1568, 10, -3 },
              { 15678, 10, -4 },
              { 6, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "03EAABD100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 474478, 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 { 45795, 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 {
                  "10014705 185 18334574620748944277",
                  "10608611 8 18341889701726017569",
                  "10646746 165 18409165497940076436",
                  "10680689 15 18261399948613836513",
                  "10912923 1 17313103068695713288",
                  "11471102 20 17632574942548382736",
                  "11796584 16 18336829663664156850",
                  "12236239 1 16732701649374837131",
                  "12403259 415 18201999954041863504",
                  "12500047 106 18336542729530071399",
                  "13167823 11 18186798071964161898",
                  "13214271 11 18413384341467863509",
                  "13675066 3 18202560709377454346",
                  "13760787 19 18114462266934439298",
                  "13760787 5 16343705435111113416",
                  "14508225 48 18264194985304104613",
                  "15219456 202 18273215287543943271",
                  "15375358 24 18273210863685430420",
                  "15653759 3 18410292531686519899",
                  "17844677 252 18336553789050123288",
                  "18186145 218 18200604609092479351",
                  "19026448 4 18342176665718028422",
                  "19026448 5 17603585227412565354",
                  "1986462 14 18408042918143082999",
                  "200 152 16630521826239980553",
                  "20279233 1 18272092686377764351",
                  "20645477 56 18335423409798372101",
                  "20645477 70 17346037753736204198",
                  "21065201 7 18335135388779552802",
                  "21426921 1 18334295379582034103",
                  "22094290 60 18334859445731164699",
                  "2306618 200 18343310262575674137",
                  "23175994 123 17632582651471574945",
                  "23402539 116 18186514410547916942",
                  "23402655 69 17702938124474814981",
                  "23493267 7 18410286978557621993",
                  "23557571 272 18410301289256939293",
                  "23559900 14 18268712710646602374",
                  "3545911 37 18339646646286184541",
                  "4214541 1 18408886217681149961",
                  "474 4 16155410890526220124",
                  "5104073 3 18341612594736101634",
                  "573450 72 18040704853605267210",
                  "77492 1 16805323292809261859",
                  "77779 3 18408041818805534960"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 32115, 10, -2 },
                  { 999, 10, -2 },
                  { 189, 10, -2 },
                  { 9, 10, -1 },
                  { 535, 10, -2 },
                  { 24, 10, -2 },
                  { -2, 10, -2 },
                  { 145, 10, -2 },
                  { -35, 10, -2 },
                  { -322, 10, -2 },
                  { -3, 10, -2 },
                  { 41, 10, -2 },
                  { 4, 10, -2 },
                  { 145, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 683192, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1808, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              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 {
          "24",
          "1 -0.38",
          "10 -0.15",
          "11 -0.15",
          "12 -0.14",
          "13 0.13",
          "14 -0.15",
          "15 -0.15",
          "16 0.5",
          "17 0.62",
          "18 0.15",
          "19 0.15",
          "2 -0.57",
          "20 0.37",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "24 0.37",
          "3 -0.52",
          "4 -0.52",
          "5 -0.54",
          "6 -0.49",
          "7 0.91",
          "8 0.03",
          "9 0.08"
        }
      },
      {
        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 { 2, 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 {
          "9",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 anion",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 donor",
          "6 5 6 9 12 16 17 rings",
          "6 8 10 11 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 17,
      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 9
    }
  }
}