PC-Compounds ::= {
  {
    id {
      id cid 12288376
    },
    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
      },
      element {
        cl,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15
      },
      aid2 {
        11,
        8,
        11,
        16,
        5,
        6,
        7,
        9,
        10,
        8,
        17,
        11,
        16,
        12,
        13,
        18,
        14,
        19,
        20,
        21,
        22,
        15,
        23,
        15,
        24,
        25
      },
      order {
        single,
        single,
        double,
        triple,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        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,
          25
        },
        conformers {
          {
            x {
              { 33582, 10, -4 },
              { 299, 10, -2 },
              { -2441, 10, -4 },
              { 1917, 10, -4 },
              { -12552, 10, -4 },
              { 8542, 10, -4 },
              { 9336, 10, -4 },
              { 22397, 10, -4 },
              { -19525, 10, -4 },
              { -19529, 10, -4 },
              { 23156, 10, -4 },
              { 29796, 10, -4 },
              { -33474, 10, -4 },
              { -33478, 10, -4 },
              { -4045, 10, -3 },
              { 2822, 10, -4 },
              { 3068, 10, -4 },
              { -14244, 10, -4 },
              { -14251, 10, -4 },
              { 40621, 10, -4 },
              { 27269, 10, -4 },
              { 27274, 10, -4 },
              { -38904, 10, -4 },
              { -38912, 10, -4 },
              { -5131, 10, -3 }
            },
            y {
              { -20989, 10, -4 },
              { 4458, 10, -4 },
              { -31356, 10, -4 },
              { 3534, 10, -4 },
              { 3497, 10, -4 },
              { 15784, 10, -4 },
              { -8254, 10, -4 },
              { 15706, 10, -4 },
              { 3479, 10, -4 },
              { 3474, 10, -4 },
              { -7258, 10, -4 },
              { 28663, 10, -4 },
              { 344, 10, -3 },
              { 3434, 10, -4 },
              { 3417, 10, -4 },
              { -2103, 10, -3 },
              { 25169, 10, -4 },
              { 3494, 10, -4 },
              { 3484, 10, -4 },
              { 27014, 10, -4 },
              { 34491, 10, -4 },
              { 34486, 10, -4 },
              { 3425, 10, -4 },
              { 3414, 10, -4 },
              { 3385, 10, -4 }
            },
            z {
              { -5, 10, -4 },
              { -2, 10, -4 },
              { 3, 10, -4 },
              { 2, 10, -4 },
              { 2, 10, -4 },
              { 3, 10, -4 },
              { 1, 10, -4 },
              { 1, 10, -4 },
              { -12079, 10, -4 },
              { 12082, 10, -4 },
              { -2, 10, -4 },
              { 2, 10, -4 },
              { -12081, 10, -4 },
              { 12077, 10, -4 },
              { -5, 10, -4 },
              { 1, 10, -4 },
              { 4, 10, -4 },
              { -21585, 10, -4 },
              { 2159, 10, -3 },
              { -1, 10, -4 },
              { -8913, 10, -4 },
              { 8921, 10, -4 },
              { -21488, 10, -4 },
              { 2148, 10, -3 },
              { -7, 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 "00BB817800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 444204, 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 { 20297, 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 18410573998384655556",
                  "11471102 20 18337669724395235085",
                  "11680986 33 18337677511482367562",
                  "11725454 13 16809778569770479685",
                  "12236239 1 17703789206624997281",
                  "12390115 104 17691702490292703696",
                  "13140716 1 18409450310101407002",
                  "13380535 21 18264778842519869364",
                  "13380536 305 18410858750447760966",
                  "13583140 156 16662305490236930144",
                  "14251717 144 18411696561012251471",
                  "15219456 202 18113336410119798133",
                  "15309172 13 18336549403730070153",
                  "15342168 16 18263652933992184349",
                  "16945 1 18338517443501959942",
                  "1813 80 17914629254475940542",
                  "18175812 5 17822014207223054279",
                  "18186145 218 18342461447424126164",
                  "19049666 15 17678167196937101453",
                  "19422 9 17917710201857340887",
                  "200 152 18200583710361859365",
                  "204376 136 18192995039699473072",
                  "20510252 161 17333653177110504296",
                  "20645477 70 18335974290582130695",
                  "20671657 1 18411706521331489772",
                  "20715346 28 17894351102815689261",
                  "21061003 4 18191876625661631839",
                  "21501502 16 18194958763208318678",
                  "21639500 275 18411973684997336645",
                  "22112679 90 17274818030677190473",
                  "2255824 54 18341615897587030982",
                  "2334 1 18266739271393861534",
                  "23402539 116 18127125265511953830",
                  "23526113 38 17610044690759097599",
                  "23557571 272 17023194790829590847",
                  "23598291 2 18060135410602334381",
                  "25 1 18339924917243925940",
                  "2748010 2 18263656202145343538",
                  "3060560 45 18338508647298395783",
                  "3286 77 18261115123457230799",
                  "350125 39 17545045261028630360",
                  "474 4 18342176695456154857",
                  "495365 180 18265028311490493701",
                  "6049 1 17894353246088928725",
                  "633830 44 18130522876357877149",
                  "7364860 26 18413670214844512816",
                  "77492 1 17703790314700231361",
                  "81228 2 17541941330896777690",
                  "8272917 22 18269844121106904573",
                  "84936 182 18131063874448963232",
                  "9981440 41 16768137994342023912"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 32118, 10, -2 },
                  { 625, 10, -2 },
                  { 266, 10, -2 },
                  { 98, 10, -2 },
                  { 258, 10, -2 },
                  { 73, 10, -2 },
                  { 0, 10, 0 },
                  { -115, 10, -2 },
                  { 0, 10, 0 },
                  { -32, 10, -1 },
                  { 0, 10, 0 },
                  { 99, 10, -2 },
                  { -11, 10, -2 },
                  { 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 { 688868, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 176, 10, 0 }
              }
            }
          }
        },
        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 "2010.05.05"
            },
            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 -0.18",
          "10 -0.15",
          "11 0.49",
          "12 0.14",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 0.48",
          "17 0.15",
          "18 0.15",
          "19 0.15",
          "2 -0.62",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "3 -0.56",
          "6 -0.15",
          "7 0.07",
          "8 0.17",
          "9 -0.15"
        }
      },
      {
        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 { 1, 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 {
          "4",
          "1 2 acceptor",
          "1 3 acceptor",
          "6 2 4 6 7 8 11 rings",
          "6 5 9 10 13 14 15 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
    }
  }
}