PC-Compounds ::= {
  {
    id {
      id cid 1342
    },
    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,
        32
      },
      element {
        n,
        n,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16
      },
      aid2 {
        3,
        4,
        7,
        5,
        6,
        25,
        5,
        17,
        18,
        6,
        19,
        20,
        21,
        22,
        23,
        24,
        8,
        9,
        10,
        11,
        12,
        26,
        13,
        14,
        15,
        27,
        13,
        29,
        28,
        16,
        30,
        16,
        31,
        32
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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,
          32
        },
        conformers {
          {
            x {
              { -14066, 10, -4 },
              { -41607, 10, -4 },
              { -20589, 10, -4 },
              { -23018, 10, -4 },
              { -32336, 10, -4 },
              { -3469, 10, -3 },
              { -898, 10, -4 },
              { 10074, 10, -4 },
              { 103, 10, -3 },
              { 23186, 10, -4 },
              { 8321, 10, -4 },
              { 13925, 10, -4 },
              { 24941, 10, -4 },
              { 34159, 10, -4 },
              { 19337, 10, -4 },
              { 32232, 10, -4 },
              { -24071, 10, -4 },
              { -13495, 10, -4 },
              { -17567, 10, -4 },
              { -26827, 10, -4 },
              { -28672, 10, -4 },
              { -37691, 10, -4 },
              { -41782, 10, -4 },
              { -31099, 10, -4 },
              { -49255, 10, -4 },
              { -7408, 10, -4 },
              { -1575, 10, -4 },
              { 34929, 10, -4 },
              { 15421, 10, -4 },
              { 44327, 10, -4 },
              { 17847, 10, -4 },
              { 40804, 10, -4 }
            },
            y {
              { 2404, 10, -4 },
              { -5082, 10, -4 },
              { -666, 10, -4 },
              { 6473, 10, -4 },
              { -10206, 10, -4 },
              { -3312, 10, -4 },
              { 7135, 10, -4 },
              { -162, 10, -3 },
              { 20931, 10, -4 },
              { 3696, 10, -4 },
              { -15532, 10, -4 },
              { 26158, 10, -4 },
              { 17609, 10, -4 },
              { -5056, 10, -4 },
              { -24079, 10, -4 },
              { -18852, 10, -4 },
              { 8653, 10, -4 },
              { -5328, 10, -4 },
              { 6709, 10, -4 },
              { 16586, 10, -4 },
              { -20109, 10, -4 },
              { -11492, 10, -4 },
              { 498, 10, -4 },
              { -1301, 10, -3 },
              { -11714, 10, -4 },
              { 27771, 10, -4 },
              { -20032, 10, -4 },
              { 21915, 10, -4 },
              { 36898, 10, -4 },
              { -1192, 10, -4 },
              { -34821, 10, -4 },
              { -25513, 10, -4 }
            },
            z {
              { -46, 10, -4 },
              { 544, 10, -4 },
              { 12755, 10, -4 },
              { -10932, 10, -4 },
              { 10623, 10, -4 },
              { -12213, 10, -4 },
              { 242, 10, -4 },
              { -234, 10, -4 },
              { 1028, 10, -4 },
              { 88, 10, -4 },
              { -1024, 10, -4 },
              { 134, 10, -3 },
              { 875, 10, -4 },
              { -39, 10, -3 },
              { -1486, 10, -4 },
              { -1169, 10, -4 },
              { 17389, 10, -4 },
              { 19702, 10, -4 },
              { -20448, 10, -4 },
              { -9028, 10, -4 },
              { 7636, 10, -4 },
              { 20091, 10, -4 },
              { -19641, 10, -4 },
              { -15884, 10, -4 },
              { -67, 10, -3 },
              { 1478, 10, -4 },
              { -1336, 10, -4 },
              { 1137, 10, -4 },
              { 1966, 10, -4 },
              { -157, 10, -4 },
              { -2104, 10, -4 },
              { -1532, 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 "0000053E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 567572, 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 { 30475, 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 18411419557244039524",
                  "11471102 20 18410853291280616093",
                  "11582403 64 16529687968562636325",
                  "116883 192 18195243308738726877",
                  "12236239 1 17561367305142082245",
                  "12553582 1 18194973945685932866",
                  "13140716 1 18196085780022676632",
                  "13296908 3 18334857203779393587",
                  "13862211 1 18411976945658385454",
                  "14251717 144 18412541045882034503",
                  "15219456 202 18187925127190488741",
                  "15375462 189 17917711353003651459",
                  "16945 1 18412265064416473712",
                  "19049666 15 18115017520480584757",
                  "200 152 18201994426587498599",
                  "20201158 50 18333732403289389259",
                  "20361792 2 18272366421596463479",
                  "204376 136 18051691350142750328",
                  "20645477 70 18337662101086760719",
                  "20671657 53 18339362959248374566",
                  "20871998 22 18128263289778884398",
                  "21639500 275 18268704077234608669",
                  "21730867 7 18335139838159825881",
                  "22112679 90 17132119060811974865",
                  "221490 88 18336269045218425362",
                  "2255824 54 18270403909516243572",
                  "22721475 48 18261962859685705114",
                  "22802520 49 18187356610928160973",
                  "2334 1 17907295808102359030",
                  "23388829 49 18201438051854616960",
                  "23526113 38 18115295683836998307",
                  "23559900 14 17676481718779035274",
                  "23728640 28 16390986289951819755",
                  "2748010 2 18196363724536425612",
                  "33824 294 18338234993446347507",
                  "458136 41 18048335610230985768",
                  "474 4 17128158761409946296",
                  "54173680 148 17546730353113958242",
                  "581208 293 18341326794500398304",
                  "6049 1 18040436598891503141",
                  "7364860 26 18341048609584791328",
                  "77492 1 17489310823453328145",
                  "81228 2 17691123738837355368",
                  "8272917 22 18341338863727778213",
                  "8809292 202 18117278055893623269",
                  "9709674 26 18261391200124488363"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 31931, 10, -2 },
                  { 625, 10, -2 },
                  { 246, 10, -2 },
                  { 96, 10, -2 },
                  { 393, 10, -2 },
                  { 51, 10, -2 },
                  { -1, 10, -2 },
                  { -237, 10, -2 },
                  { 31, 10, -2 },
                  { -228, 10, -2 },
                  { -5, 10, -2 },
                  { 95, 10, -2 },
                  { -7, 10, -2 },
                  { 42, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 693185, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1708, 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 "2010.05.05"
            },
            value ivec {
              1,
              3,
              2,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "22",
          "1 -0.84",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "2 -0.9",
          "25 0.36",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 0.37",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "4 0.37",
          "5 0.27",
          "6 0.27",
          "7 0.1",
          "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 { 22, 10, -1 }
      },
      {
        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 1 cation",
          "1 2 cation",
          "1 2 donor",
          "6 1 2 3 4 5 6 rings",
          "6 7 8 9 10 12 13 rings",
          "6 8 10 11 14 15 16 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
    }
  }
}