PC-Compounds ::= {
  {
    id {
      id cid 66553422
    },
    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,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41
      },
      element {
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        18,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23
      },
      aid2 {
        16,
        22,
        17,
        23,
        8,
        10,
        18,
        6,
        11,
        6,
        9,
        10,
        7,
        8,
        12,
        13,
        11,
        14,
        24,
        15,
        16,
        25,
        17,
        26,
        20,
        27,
        19,
        28,
        17,
        29,
        30,
        31,
        20,
        21,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41
        },
        conformers {
          {
            x {
              { -37651, 10, -4 },
              { -4991, 10, -3 },
              { -6339, 10, -4 },
              { 13469, 10, -4 },
              { 13903, 10, -4 },
              { 5954, 10, -4 },
              { -8654, 10, -4 },
              { -14576, 10, -4 },
              { 27685, 10, -4 },
              { 7477, 10, -4 },
              { 26845, 10, -4 },
              { -16297, 10, -4 },
              { -28616, 10, -4 },
              { 39771, 10, -4 },
              { 38366, 10, -4 },
              { -30173, 10, -4 },
              { -36309, 10, -4 },
              { -12771, 10, -4 },
              { 50695, 10, -4 },
              { 51386, 10, -4 },
              { 63318, 10, -4 },
              { -41116, 10, -4 },
              { -56454, 10, -4 },
              { 12862, 10, -4 },
              { -11566, 10, -4 },
              { -3388, 10, -3 },
              { 4033, 10, -3 },
              { 37779, 10, -4 },
              { -5397, 10, -4 },
              { -19015, 10, -4 },
              { -18882, 10, -4 },
              { 6105, 10, -3 },
              { 66896, 10, -4 },
              { 6179, 10, -3 },
              { 71124, 10, -4 },
              { -47122, 10, -4 },
              { -47045, 10, -4 },
              { -32107, 10, -4 },
              { -67225, 10, -4 },
              { -5444, 10, -3 },
              { -53225, 10, -4 }
            },
            y {
              { -23351, 10, -4 },
              { 1452, 10, -4 },
              { 23212, 10, -4 },
              { -12865, 10, -4 },
              { 10283, 10, -4 },
              { -2162, 10, -4 },
              { -123, 10, -3 },
              { 11633, 10, -4 },
              { 6033, 10, -4 },
              { 21913, 10, -4 },
              { -7999, 10, -4 },
              { -12904, 10, -4 },
              { 12137, 10, -4 },
              { 12679, 10, -4 },
              { -15648, 10, -4 },
              { -11994, 10, -4 },
              { 469, 10, -4 },
              { 36287, 10, -4 },
              { -9061, 10, -4 },
              { 4955, 10, -4 },
              { -17003, 10, -4 },
              { -29707, 10, -4 },
              { 287, 10, -3 },
              { 31302, 10, -4 },
              { -22656, 10, -4 },
              { 2162, 10, -3 },
              { 23475, 10, -4 },
              { -26457, 10, -4 },
              { 44381, 10, -4 },
              { 38283, 10, -4 },
              { 36952, 10, -4 },
              { 9935, 10, -4 },
              { -19232, 10, -4 },
              { -26448, 10, -4 },
              { -11518, 10, -4 },
              { -38552, 10, -4 },
              { -22983, 10, -4 },
              { -32881, 10, -4 },
              { 3461, 10, -4 },
              { -5783, 10, -4 },
              { 12062, 10, -4 }
            },
            z {
              { -1481, 10, -4 },
              { 481, 10, -4 },
              { 1786, 10, -4 },
              { -1058, 10, -4 },
              { 662, 10, -4 },
              { -206, 10, -4 },
              { -29, 10, -4 },
              { 979, 10, -4 },
              { 243, 10, -4 },
              { 1581, 10, -4 },
              { -794, 10, -4 },
              { -851, 10, -4 },
              { 112, 10, -3 },
              { 65, 10, -3 },
              { -1444, 10, -4 },
              { -681, 10, -4 },
              { 302, 10, -4 },
              { 2809, 10, -4 },
              { -1042, 10, -4 },
              { -8, 10, -4 },
              { -1722, 10, -4 },
              { 10809, 10, -4 },
              { -12106, 10, -4 },
              { 2243, 10, -4 },
              { -1627, 10, -4 },
              { 1883, 10, -4 },
              { 1453, 10, -4 },
              { -2225, 10, -4 },
              { 3358, 10, -4 },
              { -5973, 10, -4 },
              { 1188, 10, -3 },
              { 311, 10, -4 },
              { 8379, 10, -4 },
              { -7054, 10, -4 },
              { -7102, 10, -4 },
              { 8516, 10, -4 },
              { 1709, 10, -3 },
              { 16156, 10, -4 },
              { -1032, 10, -3 },
              { -18499, 10, -4 },
              { -17095, 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 "03F7864E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 108451, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 40818, 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 {
                  "10 15 18200578273592535898",
                  "10319926 262 18125702519378168826",
                  "10411042 1 18339082713007116779",
                  "10616163 171 18340770338801571470",
                  "10622 236 16910299389275038023",
                  "10906281 52 18200046057813550621",
                  "11045515 52 18113336414061844804",
                  "12107183 9 17471571032616101786",
                  "12236239 1 17822011995198936710",
                  "12403259 226 18413385441359747536",
                  "12760667 363 18271524212800845293",
                  "12788726 201 18264482897603316193",
                  "13140716 1 18341057388566678857",
                  "13288520 33 18412545388072696454",
                  "13540713 4 18118955039750934273",
                  "13544653 18 18335990847485838736",
                  "138480 1 15312663282103844041",
                  "13862211 1 18342172254433259167",
                  "14341114 176 18409173216122829914",
                  "14790565 3 17836371445529077345",
                  "15042514 8 18410862057461750651",
                  "15196674 1 18410856602784738794",
                  "15352361 1 18411701014634699106",
                  "16087824 20 18266459794590540461",
                  "17492 89 18051409862497480415",
                  "18927931 339 18341058444912414294",
                  "19141452 34 18131069355106294223",
                  "19591789 44 18339642355703740874",
                  "200 152 17917706907617424637",
                  "21029758 11 18341889701847427753",
                  "21236236 1 18271806753320426609",
                  "21267235 1 18411426093809906054",
                  "21682296 61 17487909908607348950",
                  "221490 88 18192153913277285683",
                  "23402539 116 18343295972554906775",
                  "23557571 272 18201442415800034532",
                  "23559900 14 18410568526406624480",
                  "26918003 58 18408601465618031694",
                  "2871803 45 18408318861460411672",
                  "3004659 81 18187361030538704798",
                  "335352 9 18411136927279965725",
                  "34934 24 18411973693597554359",
                  "350125 39 18413108351776553080",
                  "3545911 37 18408040706382800535",
                  "3886686 26 17255934808034849074",
                  "4073 2 18114186375753135642",
                  "4214541 1 18339644434636593768",
                  "5104073 3 18342176674418746698",
                  "5283173 99 18188762843334758309",
                  "59755656 215 18336827485709452230",
                  "9709674 26 18198629839191434398"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 45163, 10, -2 },
                  { 1228, 10, -2 },
                  { 298, 10, -2 },
                  { 73, 10, -2 },
                  { 562, 10, -2 },
                  { 93, 10, -2 },
                  { -2, 10, -2 },
                  { -639, 10, -2 },
                  { -145, 10, -2 },
                  { -193, 10, -2 },
                  { 62, 10, -2 },
                  { -56, 10, -2 },
                  { -12, 10, -2 },
                  { 71, 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 { 1007125, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2442, 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 {
          "29",
          "1 -0.36",
          "10 -0.05",
          "11 0.18",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 0.08",
          "17 0.08",
          "18 0.37",
          "19 -0.14",
          "2 -0.36",
          "20 -0.15",
          "21 0.14",
          "22 0.28",
          "23 0.28",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "3 -0.57",
          "32 0.15",
          "4 -0.63",
          "5 -0.01",
          "6 0.35",
          "7 0.09",
          "8 0.1",
          "9 0.03"
        }
      },
      {
        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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 cation",
          "1 4 acceptor",
          "5 4 5 6 9 11 rings",
          "6 3 5 6 7 8 10 rings",
          "6 7 8 12 13 16 17 rings",
          "6 9 11 14 15 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}