PC-Compounds ::= {
  {
    id {
      id cid 22330401
    },
    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
      },
      element {
        f,
        f,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19
      },
      aid2 {
        18,
        20,
        11,
        9,
        11,
        23,
        7,
        10,
        7,
        8,
        21,
        22,
        11,
        12,
        13,
        10,
        14,
        15,
        18,
        24,
        19,
        25,
        16,
        26,
        17,
        27,
        17,
        28,
        29,
        20,
        20,
        30
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -43631, 10, -4 },
              { -49864, 10, -4 },
              { 1681, 10, -4 },
              { 2111, 10, -3 },
              { 13303, 10, -4 },
              { -703, 10, -3 },
              { 5797, 10, -4 },
              { -18439, 10, -4 },
              { 29263, 10, -4 },
              { 25246, 10, -4 },
              { 9299, 10, -4 },
              { -25874, 10, -4 },
              { -21618, 10, -4 },
              { 41181, 10, -4 },
              { 33407, 10, -4 },
              { 49221, 10, -4 },
              { 45343, 10, -4 },
              { -36491, 10, -4 },
              { -32235, 10, -4 },
              { -39671, 10, -4 },
              { -9065, 10, -4 },
              { -5855, 10, -4 },
              { 24046, 10, -4 },
              { -23615, 10, -4 },
              { -15895, 10, -4 },
              { 44271, 10, -4 },
              { 30517, 10, -4 },
              { 58508, 10, -4 },
              { 51615, 10, -4 },
              { -34711, 10, -4 }
            },
            y {
              { 12926, 10, -4 },
              { -13695, 10, -4 },
              { 26783, 10, -4 },
              { 16647, 10, -4 },
              { -5787, 10, -4 },
              { 4984, 10, -4 },
              { 477, 10, -3 },
              { 9, 10, -4 },
              { 5282, 10, -4 },
              { -5788, 10, -4 },
              { 17228, 10, -4 },
              { 8961, 10, -4 },
              { -13572, 10, -4 },
              { 5135, 10, -4 },
              { -17145, 10, -4 },
              { -6245, 10, -4 },
              { -17374, 10, -4 },
              { 4332, 10, -4 },
              { -182, 10, -2 },
              { -9249, 10, -4 },
              { 15045, 10, -4 },
              { -1356, 10, -4 },
              { 2469, 10, -3 },
              { 19581, 10, -4 },
              { -20652, 10, -4 },
              { 13767, 10, -4 },
              { -259, 10, -2 },
              { -6449, 10, -4 },
              { -26241, 10, -4 },
              { -28774, 10, -4 }
            },
            z {
              { -13091, 10, -4 },
              { -13254, 10, -4 },
              { 2845, 10, -4 },
              { -455, 10, -3 },
              { 10465, 10, -4 },
              { 1811, 10, -3 },
              { 10295, 10, -4 },
              { 9759, 10, -4 },
              { -4409, 10, -4 },
              { 3102, 10, -4 },
              { 2476, 10, -4 },
              { 2068, 10, -4 },
              { 9676, 10, -4 },
              { -11684, 10, -4 },
              { 3242, 10, -4 },
              { -11458, 10, -4 },
              { -4005, 10, -4 },
              { -5705, 10, -4 },
              { 1903, 10, -4 },
              { -5786, 10, -4 },
              { 21946, 10, -4 },
              { 26992, 10, -4 },
              { -10014, 10, -4 },
              { 2086, 10, -4 },
              { 1561, 10, -3 },
              { -17515, 10, -4 },
              { 9006, 10, -4 },
              { -17085, 10, -4 },
              { -3834, 10, -4 },
              { 1831, 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 "0154BC2100000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 492499, 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 { 30478, 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 {
                  "10498660 4 15719382958635408399",
                  "11046707 91 17632301142293160250",
                  "11578080 2 17917419909165930320",
                  "11796584 16 17560802113036534191",
                  "12363563 72 16773799207640235547",
                  "12390115 104 10374139049461659378",
                  "12553582 1 18339092505500507386",
                  "12644460 14 14620502472277626954",
                  "12670546 177 18186523202435805094",
                  "12788726 201 18123470483901712152",
                  "12892183 10 11671780455546723862",
                  "13544653 18 17346597469610691904",
                  "13675066 3 8070034328974924992",
                  "14178342 30 12103577402443202641",
                  "14289901 80 15554176878538809994",
                  "14341114 328 9943520838631723295",
                  "14576447 43 18342178886321842918",
                  "14848178 5 17703509892101564398",
                  "15209294 21 8286195037540013890",
                  "15210252 30 16732703844050963628",
                  "1798214 20 18342176661333578814",
                  "1813 80 15769784575631129584",
                  "18186145 218 16950290606644165040",
                  "19050596 39 10663820784433491603",
                  "193927 3 17632307786423106886",
                  "19784866 240 17489590091117704495",
                  "19862831 5 18186524289057158778",
                  "200 152 18336273362250797450",
                  "20626108 58 18060132163068747787",
                  "20645477 70 18202005468721654380",
                  "20671657 53 18201442501330167457",
                  "20871999 31 18333734615271341267",
                  "21250096 35 18272653441528966362",
                  "21503847 285 11242236434230548216",
                  "21731228 192 9151173142751509288",
                  "21756936 100 7853272230267299530",
                  "221357 26 18334572469296941391",
                  "221490 88 18192160505909913746",
                  "22393880 68 18334012813262007358",
                  "22646028 28 17846504741804527242",
                  "23402539 116 18335991874552858026",
                  "23402655 69 17968101880604765380",
                  "23559900 14 18342170077333525648",
                  "2838139 119 15287067171906773654",
                  "3004659 81 18187363182454924898",
                  "3009799 131 17821728313363357946",
                  "339767 52 18272645723784342158",
                  "4028521 119 16515400772473104311",
                  "44062 13 18130499821400869503",
                  "46194498 28 17677902416355618655",
                  "463206 1 17703499008728620855",
                  "4921388 177 16878236354201901251",
                  "5161694 15 18333728022559643943",
                  "5281201 14 17967821582106092079",
                  "5283173 99 18187921747146679228",
                  "7226269 152 12540700362211333126",
                  "960060 61 18407762542841524278",
                  "9709674 26 18192146212490848147"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 38121, 10, -2 },
                  { 1013, 10, -2 },
                  { 207, 10, -2 },
                  { 132, 10, -2 },
                  { 6, 10, -2 },
                  { 36, 10, -2 },
                  { 9, 10, -2 },
                  { -426, 10, -2 },
                  { -541, 10, -2 },
                  { 4, 10, -2 },
                  { -4, 10, -2 },
                  { -52, 10, -2 },
                  { 2, 10, -2 },
                  { -13, 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 { 843195, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2035, 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 {
              2,
              22,
              18,
              10,
              7,
              21,
              9,
              1,
              5,
              15,
              16,
              17,
              20,
              13,
              14,
              6,
              11,
              12,
              19,
              3,
              4,
              8
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "28",
          "1 -0.19",
          "10 0.18",
          "11 0.63",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 0.19",
          "19 -0.15",
          "2 -0.19",
          "20 0.19",
          "23 0.37",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "4 -0.55",
          "5 -0.63",
          "6 0.2",
          "7 0.39",
          "8 -0.14",
          "9 0.12"
        }
      },
      {
        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 {
          "6",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "6 4 5 7 9 10 11 rings",
          "6 8 12 13 18 19 20 rings",
          "6 9 10 14 15 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      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 4
    }
  }
}