PC-Compounds ::= {
  {
    id {
      id cid 1280844
    },
    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,
        42
      },
      element {
        s,
        s,
        o,
        o,
        o,
        n,
        n,
        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,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        11,
        16,
        18,
        8,
        12,
        17,
        36,
        17,
        16,
        18,
        35,
        18,
        19,
        37,
        9,
        13,
        14,
        10,
        25,
        26,
        11,
        15,
        12,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        16,
        17,
        20,
        21,
        22,
        38,
        23,
        39,
        24,
        40,
        24,
        41,
        42
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        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,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42
        },
        conformers {
          {
            x {
              { -2926, 10, -4 },
              { 32756, 10, -4 },
              { -37234, 10, -4 },
              { -27859, 10, -4 },
              { -14501, 10, -4 },
              { 7375, 10, -4 },
              { 24318, 10, -4 },
              { -45959, 10, -4 },
              { -38546, 10, -4 },
              { -24676, 10, -4 },
              { -18749, 10, -4 },
              { -25423, 10, -4 },
              { -51376, 10, -4 },
              { -57779, 10, -4 },
              { -15933, 10, -4 },
              { -3755, 10, -4 },
              { -19047, 10, -4 },
              { 20683, 10, -4 },
              { 37241, 10, -4 },
              { 3924, 10, -3 },
              { 47526, 10, -4 },
              { 51948, 10, -4 },
              { 60232, 10, -4 },
              { 62443, 10, -4 },
              { -37667, 10, -4 },
              { -44295, 10, -4 },
              { -28194, 10, -4 },
              { -18902, 10, -4 },
              { -43514, 10, -4 },
              { -55765, 10, -4 },
              { -59035, 10, -4 },
              { -5431, 10, -3 },
              { -64903, 10, -4 },
              { -63095, 10, -4 },
              { 5656, 10, -4 },
              { -29861, 10, -4 },
              { 16851, 10, -4 },
              { 31126, 10, -4 },
              { 46145, 10, -4 },
              { 53665, 10, -4 },
              { 68335, 10, -4 },
              { 72319, 10, -4 }
            },
            y {
              { 7093, 10, -4 },
              { -24649, 10, -4 },
              { 24052, 10, -4 },
              { -24357, 10, -4 },
              { -35813, 10, -4 },
              { -16825, 10, -4 },
              { -78, 10, -3 },
              { 12547, 10, -4 },
              { 108, 10, -4 },
              { -731, 10, -4 },
              { 10252, 10, -4 },
              { 23419, 10, -4 },
              { 10221, 10, -4 },
              { 1587, 10, -3 },
              { -11979, 10, -4 },
              { -9102, 10, -4 },
              { -24944, 10, -4 },
              { -1331, 10, -3 },
              { 4598, 10, -4 },
              { 12961, 10, -4 },
              { 1355, 10, -4 },
              { 18257, 10, -4 },
              { 6652, 10, -4 },
              { 15103, 10, -4 },
              { 943, 10, -4 },
              { -8951, 10, -4 },
              { 2502, 10, -3 },
              { 31649, 10, -4 },
              { 721, 10, -3 },
              { 19427, 10, -4 },
              { 2391, 10, -4 },
              { 18206, 10, -4 },
              { 7576, 10, -4 },
              { 24776, 10, -4 },
              { -2683, 10, -3 },
              { -33271, 10, -4 },
              { 4498, 10, -4 },
              { 15471, 10, -4 },
              { -3931, 10, -4 },
              { 24851, 10, -4 },
              { 4466, 10, -4 },
              { 19289, 10, -4 }
            },
            z {
              { 10628, 10, -4 },
              { 8368, 10, -4 },
              { -988, 10, -4 },
              { -1662, 10, -3 },
              { -2233, 10, -4 },
              { 7027, 10, -4 },
              { 116, 10, -3 },
              { -51, 10, -3 },
              { -6054, 10, -4 },
              { -582, 10, -4 },
              { 5266, 10, -4 },
              { 7203, 10, -4 },
              { 13686, 10, -4 },
              { -9721, 10, -4 },
              { -721, 10, -4 },
              { 5072, 10, -4 },
              { -6195, 10, -4 },
              { 531, 10, -3 },
              { -1133, 10, -4 },
              { -1197, 10, -3 },
              { 7531, 10, -4 },
              { -14218, 10, -4 },
              { 5285, 10, -4 },
              { -5591, 10, -4 },
              { -16968, 10, -4 },
              { -3822, 10, -4 },
              { 17674, 10, -4 },
              { 4112, 10, -4 },
              { 20683, 10, -4 },
              { 17699, 10, -4 },
              { 13784, 10, -4 },
              { -19854, 10, -4 },
              { -10316, 10, -4 },
              { -6171, 10, -4 },
              { 7653, 10, -4 },
              { -20194, 10, -4 },
              { -3305, 10, -4 },
              { -18743, 10, -4 },
              { 16894, 10, -4 },
              { -22675, 10, -4 },
              { 12181, 10, -4 },
              { -7296, 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 "00138B4C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 989265, 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 { 5597, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10411042 1 17763742496249819335",
                  "12236239 1 18260544537479088744",
                  "12390115 104 18201450172632206203",
                  "12596602 18 17022905652972523744",
                  "12616971 3 17894622678520283384",
                  "12788726 201 17703513177324278273",
                  "12839892 36 11314303936452430585",
                  "13383661 66 14259636235827482853",
                  "13911987 19 18341322302756333029",
                  "14739800 52 18200013115540926688",
                  "14767858 380 18341877607619936349",
                  "14790565 3 18128542570212443241",
                  "15342168 16 17822017522943140238",
                  "16087824 20 18341046403248591639",
                  "17492 54 18341883079308238933",
                  "19319366 153 18334008363533666034",
                  "19427546 20 18338514273979950935",
                  "20157964 124 18114461158648254000",
                  "20511986 3 18261660554693044012",
                  "20642791 239 18271246113795680304",
                  "20871999 31 18201713002881740519",
                  "21033648 29 15936975107402904013",
                  "21033650 10 16486705657755179762",
                  "21781055 127 17202209495251169922",
                  "22393880 68 18271245032075441184",
                  "22620623 9 17488733609882271607",
                  "22950370 63 10303548208171505808",
                  "23198884 109 17060346205699107801",
                  "23227448 37 18410577322372831885",
                  "235170 7 17203062880089294316",
                  "23557571 272 18059299880327815702",
                  "23559900 14 17916866790730226358",
                  "249057 3 18340487751966804086",
                  "25147074 1 18335967719277451778",
                  "3004659 81 18269552746172905322",
                  "3472631 163 18410015455083660668",
                  "34797466 226 16199855250242968753",
                  "350125 39 18339924913703001443",
                  "394222 165 18117272554378582923",
                  "397830 11 17458924673195916961",
                  "4340502 62 17023192587226538609",
                  "474 4 18040435482257879242",
                  "5104073 3 17823145527574200361",
                  "59755656 215 18270970042768217478",
                  "6034566 193 17532674514191628836",
                  "633830 44 17967535692678883394",
                  "7237137 82 18271520992097794823",
                  "7288768 16 17603589650897026314",
                  "7808743 9 18411418423050900698",
                  "9981440 41 18261393407864507226"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 47404, 10, -2 },
                  { 1411, 10, -2 },
                  { 31, 10, -1 },
                  { 122, 10, -2 },
                  { 914, 10, -2 },
                  { 211, 10, -2 },
                  { 15, 10, -2 },
                  { -1002, 10, -2 },
                  { 19, 10, -1 },
                  { -107, 10, -2 },
                  { 53, 10, -2 },
                  { -12, 10, -2 },
                  { -7, 10, -2 },
                  { -205, 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 { 998794, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 269, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              20,
              18,
              16,
              24,
              6,
              2,
              13,
              21,
              17,
              10,
              23,
              5,
              15,
              8,
              7,
              22,
              3,
              19,
              14,
              4,
              12,
              11,
              9
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "30",
          "1 -0.08",
          "10 -0.18",
          "11 -0.14",
          "12 0.46",
          "15 -0.09",
          "16 0.1",
          "17 0.81",
          "18 0.5",
          "19 0.12",
          "2 -0.38",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "3 -0.56",
          "35 0.37",
          "36 0.5",
          "37 0.37",
          "38 0.15",
          "39 0.15",
          "4 -0.65",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "5 -0.57",
          "6 -0.49",
          "7 -0.55",
          "8 0.28",
          "9 0.18"
        }
      },
      {
        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 { 58, 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 {
          "11",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "1 7 donor",
          "3 4 5 17 anion",
          "3 8 13 14 hydrophobe",
          "5 1 10 11 15 16 rings",
          "6 19 20 21 22 23 24 rings",
          "6 3 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      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 7
    }
  }
}