PC-Compounds ::= {
  {
    id {
      id cid 5322246
    },
    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
      },
      element {
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        14,
        14
      },
      aid2 {
        8,
        13,
        15,
        27,
        13,
        5,
        7,
        16,
        17,
        6,
        9,
        8,
        10,
        11,
        18,
        19,
        12,
        13,
        20,
        14,
        21,
        22,
        23,
        24,
        15,
        25,
        15,
        26
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 6983, 10, -4 },
              { 41603, 10, -4 },
              { -9496, 10, -4 },
              { -23461, 10, -4 },
              { -12957, 10, -4 },
              { 1102, 10, -4 },
              { -29294, 10, -4 },
              { 10648, 10, -4 },
              { -16153, 10, -4 },
              { 5557, 10, -4 },
              { -40095, 10, -4 },
              { 2421, 10, -3 },
              { -6198, 10, -4 },
              { 1912, 10, -3 },
              { 28431, 10, -4 },
              { -31618, 10, -4 },
              { -19795, 10, -4 },
              { -21435, 10, -4 },
              { -33606, 10, -4 },
              { -2645, 10, -3 },
              { -1273, 10, -4 },
              { -36061, 10, -4 },
              { -48328, 10, -4 },
              { -4418, 10, -3 },
              { 31384, 10, -4 },
              { 22273, 10, -4 },
              { 42711, 10, -4 }
            },
            y {
              { -20604, 10, -4 },
              { 12221, 10, -4 },
              { -36457, 10, -4 },
              { 9121, 10, -4 },
              { -1231, 10, -4 },
              { 2795, 10, -4 },
              { 14784, 10, -4 },
              { -7052, 10, -4 },
              { -14191, 10, -4 },
              { 16036, 10, -4 },
              { 25081, 10, -4 },
              { -4088, 10, -4 },
              { -24696, 10, -4 },
              { 19163, 10, -4 },
              { 9117, 10, -4 },
              { 4462, 10, -4 },
              { 1707, 10, -3 },
              { 19507, 10, -4 },
              { 6749, 10, -4 },
              { -17502, 10, -4 },
              { 24265, 10, -4 },
              { 33464, 10, -4 },
              { 20634, 10, -4 },
              { 29051, 10, -4 },
              { -11996, 10, -4 },
              { 29529, 10, -4 },
              { 21823, 10, -4 }
            },
            z {
              { -1705, 10, -4 },
              { -2214, 10, -4 },
              { -1489, 10, -4 },
              { 6312, 10, -4 },
              { 3534, 10, -4 },
              { 2123, 10, -4 },
              { -6581, 10, -4 },
              { -461, 10, -4 },
              { 2299, 10, -4 },
              { 3226, 10, -4 },
              { -3647, 10, -4 },
              { -1937, 10, -4 },
              { -422, 10, -4 },
              { 177, 10, -3 },
              { -809, 10, -4 },
              { 1203, 10, -3 },
              { 12895, 10, -4 },
              { -12593, 10, -4 },
              { -12677, 10, -4 },
              { 3264, 10, -4 },
              { 5113, 10, -4 },
              { 2123, 10, -4 },
              { 2035, 10, -4 },
              { -12993, 10, -4 },
              { -3944, 10, -4 },
              { 2653, 10, -4 },
              { -1122, 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 "0051360600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 395975, 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 { 25398, 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 {
                  "1 1 18265331699210493863",
                  "10608611 8 18197779019155387712",
                  "10693767 8 17626657207532751943",
                  "10967382 1 18194966231797503464",
                  "11206711 2 18196939000555285270",
                  "11471102 20 18122058711377653821",
                  "12138202 97 18410858793165253940",
                  "12500047 106 18411415142033899328",
                  "12654215 9 18047470032692383629",
                  "12730499 353 18264493880520837905",
                  "13140716 1 18266184937176510979",
                  "13380535 76 18411979143837154443",
                  "14817 1 8803655935883681771",
                  "15279308 100 18410298012291876772",
                  "16945 1 18195244648926440898",
                  "17134986 127 18336546019111322229",
                  "18186145 218 18271817765320882041",
                  "18219364 16 18338532845513393609",
                  "20645477 70 18048027477183566293",
                  "20820808 20 18267861684024539393",
                  "21499 59 18337948987769957861",
                  "21524375 3 18260542308185450609",
                  "21639500 275 18193544572364719125",
                  "2334 1 18411985758108214203",
                  "23402539 116 18126842927088554767",
                  "23402655 69 18271236106996737573",
                  "23559900 14 18201167616025480268",
                  "238 59 17394410677922615397",
                  "25 1 18265331712095759453",
                  "2748010 2 18339378378191627107",
                  "298252 57 18335419049794442505",
                  "3060560 45 18267018349852362709",
                  "3071541 12 17979641126141516977",
                  "3091708 16 9195502161880874139",
                  "7364860 26 17978789013246220939",
                  "81228 2 17906445885651037891",
                  "8272917 22 18052821343448656213",
                  "84936 182 17985536763272129457"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 29109, 10, -2 },
                  { 536, 10, -2 },
                  { 333, 10, -2 },
                  { 7, 10, -1 },
                  { 88, 10, -2 },
                  { 282, 10, -2 },
                  { 1, 10, -2 },
                  { -521, 10, -2 },
                  { -84, 10, -2 },
                  { 113, 10, -2 },
                  { -25, 10, -2 },
                  { 2, 10, -1 },
                  { -1, 10, -1 },
                  { 33, 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 { 621357, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1621, 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,
              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 {
          "18",
          "1 -0.23",
          "10 -0.15",
          "12 -0.15",
          "13 0.71",
          "14 -0.15",
          "15 0.08",
          "2 -0.53",
          "20 0.15",
          "21 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.45",
          "3 -0.57",
          "4 0.14",
          "5 -0.17",
          "6 0.03",
          "8 0.08",
          "9 -0.14"
        }
      },
      {
        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 { 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 {
          "5",
          "1 11 hydrophobe",
          "1 2 donor",
          "1 3 acceptor",
          "6 1 5 6 8 9 13 rings",
          "6 6 8 10 12 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      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 3
    }
  }
}