PC-Compounds ::= {
  {
    id {
      id cid 38383404
    },
    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,
        43,
        44
      },
      element {
        s,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        11,
        11,
        12,
        12,
        13,
        13,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        14,
        18,
        13,
        23,
        10,
        27,
        8,
        10,
        28,
        14,
        20,
        27,
        43,
        44,
        11,
        12,
        10,
        14,
        17,
        15,
        29,
        16,
        30,
        15,
        16,
        31,
        32,
        19,
        33,
        21,
        22,
        20,
        34,
        35,
        24,
        36,
        25,
        37,
        27,
        38,
        39,
        26,
        40,
        26,
        41,
        42
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        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,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44
        },
        conformers {
          {
            x {
              { 35431, 10, -4 },
              { -47119, 10, -4 },
              { 14105, 10, -4 },
              { -71078, 10, -4 },
              { 8328, 10, -4 },
              { 5379, 10, -3 },
              { -73263, 10, -4 },
              { -5618, 10, -4 },
              { 31576, 10, -4 },
              { 17128, 10, -4 },
              { -12401, 10, -4 },
              { -12782, 10, -4 },
              { -3351, 10, -3 },
              { 40628, 10, -4 },
              { -26346, 10, -4 },
              { -26727, 10, -4 },
              { 36338, 10, -4 },
              { 2337, 10, -3 },
              { 49816, 10, -4 },
              { 58052, 10, -4 },
              { 27169, 10, -4 },
              { 1015, 10, -3 },
              { -5337, 10, -3 },
              { 17748, 10, -4 },
              { 729, 10, -4 },
              { 4528, 10, -4 },
              { -66672, 10, -4 },
              { 1252, 10, -3 },
              { -7577, 10, -4 },
              { -7626, 10, -4 },
              { -31254, 10, -4 },
              { -32257, 10, -4 },
              { 29698, 10, -4 },
              { 53753, 10, -4 },
              { 68643, 10, -4 },
              { 37425, 10, -4 },
              { 6998, 10, -4 },
              { -5507, 10, -3 },
              { -47414, 10, -4 },
              { 20705, 10, -4 },
              { -9569, 10, -4 },
              { -2811, 10, -4 },
              { -69384, 10, -4 },
              { -82332, 10, -4 }
            },
            y {
              { 12551, 10, -4 },
              { -10014, 10, -4 },
              { -11111, 10, -4 },
              { 1334, 10, -4 },
              { -10529, 10, -4 },
              { -1716, 10, -4 },
              { 8021, 10, -4 },
              { -104, 10, -2 },
              { -11218, 10, -4 },
              { -10866, 10, -4 },
              { -10616, 10, -4 },
              { -10053, 10, -4 },
              { -10143, 10, -4 },
              { -1496, 10, -4 },
              { -10488, 10, -4 },
              { -9926, 10, -4 },
              { -2185, 10, -3 },
              { 20008, 10, -4 },
              { -22427, 10, -4 },
              { -12204, 10, -4 },
              { 24403, 10, -4 },
              { 21446, 10, -4 },
              { -3856, 10, -4 },
              { 30238, 10, -4 },
              { 27278, 10, -4 },
              { 31675, 10, -4 },
              { 196, 10, -3 },
              { -10319, 10, -4 },
              { -1094, 10, -3 },
              { -9872, 10, -4 },
              { -10941, 10, -4 },
              { -9651, 10, -4 },
              { -29788, 10, -4 },
              { -30626, 10, -4 },
              { -12188, 10, -4 },
              { 23433, 10, -4 },
              { 18097, 10, -4 },
              { -11374, 10, -4 },
              { 4479, 10, -4 },
              { 33665, 10, -4 },
              { 28381, 10, -4 },
              { 36207, 10, -4 },
              { 8388, 10, -4 },
              { 12363, 10, -4 }
            },
            z {
              { 16391, 10, -4 },
              { -3884, 10, -4 },
              { 18018, 10, -4 },
              { -8244, 10, -4 },
              { -4768, 10, -4 },
              { 3522, 10, -4 },
              { 13667, 10, -4 },
              { -455, 10, -3 },
              { 2658, 10, -4 },
              { 6135, 10, -4 },
              { 7637, 10, -4 },
              { -16514, 10, -4 },
              { -4103, 10, -4 },
              { 6601, 10, -4 },
              { 7861, 10, -4 },
              { -1629, 10, -3 },
              { -4932, 10, -4 },
              { 554, 10, -3 },
              { -8301, 10, -4 },
              { -3869, 10, -4 },
              { -7142, 10, -4 },
              { 9749, 10, -4 },
              { 7367, 10, -4 },
              { -15615, 10, -4 },
              { 1276, 10, -4 },
              { -11405, 10, -4 },
              { 3197, 10, -4 },
              { -14043, 10, -4 },
              { 17303, 10, -4 },
              { -26082, 10, -4 },
              { 1754, 10, -3 },
              { -2564, 10, -3 },
              { -8252, 10, -4 },
              { -14199, 10, -4 },
              { -6225, 10, -4 },
              { -10616, 10, -4 },
              { 196, 10, -2 },
              { 15153, 10, -4 },
              { 11315, 10, -4 },
              { -25487, 10, -4 },
              { 4546, 10, -4 },
              { -18004, 10, -4 },
              { 2304, 10, -3 },
              { 12311, 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 "0249AF2C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 876951, 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 { 4568, 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 {
                  "10688039 33 18188208706790917100",
                  "11045977 3 18041001773980972763",
                  "11421498 54 16588578700182535088",
                  "11578080 2 15937839508247314140",
                  "12107698 1 18410855430575191281",
                  "12156800 1 17838932276728768660",
                  "12166972 35 18131069333921549945",
                  "12236239 1 17704068521022473311",
                  "12422481 6 18271810095058034585",
                  "12617007 42 18334579066493373476",
                  "12633257 1 17532633832245641729",
                  "14464042 87 18059861657860836073",
                  "15081414 286 18336537335099354556",
                  "15420108 30 17625235878911856904",
                  "15840311 113 18059855074013451377",
                  "15849732 13 18060138734527200399",
                  "17357779 13 18339627980949043052",
                  "17818456 19 17989492913725226953",
                  "1813 80 18409730647565515446",
                  "18335252 114 18201428156999079357",
                  "19377110 9 11602813576300365279",
                  "21503847 285 18408038533018423243",
                  "21641784 216 18189352212417592084",
                  "21774942 28 15697452005704000057",
                  "21792961 116 17823125749397637446",
                  "23559900 14 18413105091485127011",
                  "249057 3 18413388752658245959",
                  "2838139 119 17917991668856267641",
                  "338550 245 18408045100419843433",
                  "397830 11 17969515973402908027",
                  "4144715 1 18338807805552503123",
                  "4340502 62 8718823189093485570",
                  "513532 50 17417820586005625020",
                  "5283268 108 18334570239945599284",
                  "57724786 102 18115027540539365389",
                  "70251023 43 18195813960444638386"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 52695, 10, -2 },
                  { 1431, 10, -2 },
                  { 319, 10, -2 },
                  { 149, 10, -2 },
                  { 2468, 10, -2 },
                  { 276, 10, -2 },
                  { 5, 10, -2 },
                  { -41, 10, -1 },
                  { -193, 10, -2 },
                  { -352, 10, -2 },
                  { 103, 10, -2 },
                  { 1, 10, -1 },
                  { 31, 10, -2 },
                  { -8, 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 { 1124867, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2926, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              19,
              48,
              4,
              69,
              27,
              62,
              44,
              23,
              58,
              46,
              41,
              9,
              61,
              5,
              28,
              50,
              66,
              43,
              67,
              60,
              38,
              2,
              34,
              30,
              40,
              51,
              56,
              16,
              35,
              37,
              18,
              31,
              63,
              45,
              6,
              24,
              33,
              54,
              3,
              47,
              70,
              64,
              32,
              10,
              52,
              17,
              13,
              8,
              49,
              55,
              59,
              57,
              65,
              29,
              7,
              36,
              42,
              25,
              68,
              14,
              21,
              22,
              53,
              71,
              12,
              20,
              11,
              15,
              26,
              39
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "42",
          "1 -0.2",
          "10 0.54",
          "11 -0.15",
          "12 -0.15",
          "13 0.08",
          "14 0.41",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 0.1",
          "19 -0.15",
          "2 -0.36",
          "20 0.16",
          "21 -0.15",
          "22 -0.15",
          "23 0.34",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 0.57",
          "28 0.37",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.37",
          "44 0.37",
          "5 -0.55",
          "6 -0.62",
          "7 -0.8",
          "8 0.12",
          "9 0.09"
        }
      },
      {
        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 { 8, 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 {
          "9",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 7 donor",
          "6 18 21 22 24 25 26 rings",
          "6 6 9 14 17 19 20 rings",
          "6 8 11 12 13 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}