PC-Compounds ::= {
  {
    id {
      id cid 49778418
    },
    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,
        45,
        46,
        47,
        48
      },
      element {
        s,
        f,
        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,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        27,
        27,
        28,
        28,
        30,
        30,
        30
      },
      aid2 {
        3,
        4,
        20,
        25,
        29,
        26,
        9,
        10,
        14,
        10,
        16,
        12,
        26,
        38,
        11,
        16,
        12,
        18,
        19,
        15,
        14,
        15,
        17,
        31,
        32,
        33,
        23,
        24,
        21,
        34,
        22,
        35,
        21,
        22,
        36,
        37,
        27,
        39,
        28,
        40,
        41,
        42,
        43,
        30,
        29,
        44,
        29,
        45,
        46,
        47,
        48
      },
      order {
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          42,
          43,
          44,
          45,
          46,
          47,
          48
        },
        conformers {
          {
            x {
              { 62379, 10, -4 },
              { -27205, 10, -4 },
              { 66027, 10, -4 },
              { 71228, 10, -4 },
              { -5531, 10, -3 },
              { -3678, 10, -4 },
              { -8863, 10, -4 },
              { -37413, 10, -4 },
              { 8212, 10, -4 },
              { -13819, 10, -4 },
              { 21293, 10, -4 },
              { -27223, 10, -4 },
              { -18574, 10, -4 },
              { -5926, 10, -4 },
              { -29499, 10, -4 },
              { 4753, 10, -4 },
              { -20857, 10, -4 },
              { 30175, 10, -4 },
              { 25046, 10, -4 },
              { 46564, 10, -4 },
              { 42809, 10, -4 },
              { 37682, 10, -4 },
              { -32229, 10, -4 },
              { -11631, 10, -4 },
              { 60072, 10, -4 },
              { -5082, 10, -3 },
              { -34375, 10, -4 },
              { -13776, 10, -4 },
              { -25148, 10, -4 },
              { -59896, 10, -4 },
              { 2831, 10, -4 },
              { -39139, 10, -4 },
              { 11349, 10, -4 },
              { 27407, 10, -4 },
              { 18312, 10, -4 },
              { 49533, 10, -4 },
              { 40383, 10, -4 },
              { -34908, 10, -4 },
              { -39512, 10, -4 },
              { -2791, 10, -4 },
              { 52817, 10, -4 },
              { 56566, 10, -4 },
              { 69697, 10, -4 },
              { -43197, 10, -4 },
              { -6629, 10, -4 },
              { -70045, 10, -4 },
              { -56444, 10, -4 },
              { -59991, 10, -4 }
            },
            y {
              { 5053, 10, -4 },
              { 60384, 10, -4 },
              { 8509, 10, -4 },
              { -3357, 10, -4 },
              { -122, 10, -2 },
              { -13441, 10, -4 },
              { -3518, 10, -3 },
              { -27155, 10, -4 },
              { -20278, 10, -4 },
              { -22961, 10, -4 },
              { -14162, 10, -4 },
              { -18085, 10, -4 },
              { 5015, 10, -4 },
              { 301, 10, -4 },
              { -4796, 10, -4 },
              { -33579, 10, -4 },
              { 1959, 10, -3 },
              { -16781, 10, -4 },
              { -5633, 10, -4 },
              { -2343, 10, -4 },
              { -10871, 10, -4 },
              { 275, 10, -4 },
              { 24773, 10, -4 },
              { 28189, 10, -4 },
              { 20357, 10, -4 },
              { -23639, 10, -4 },
              { 38553, 10, -4 },
              { 41971, 10, -4 },
              { 47153, 10, -4 },
              { -3566, 10, -3 },
              { 6647, 10, -4 },
              { -64, 10, -4 },
              { -42142, 10, -4 },
              { -23368, 10, -4 },
              { -3526, 10, -4 },
              { -12991, 10, -4 },
              { 6918, 10, -4 },
              { -37013, 10, -4 },
              { 18431, 10, -4 },
              { 24585, 10, -4 },
              { 2648, 10, -3 },
              { 18167, 10, -4 },
              { 25498, 10, -4 },
              { 426, 10, -2 },
              { 48669, 10, -4 },
              { -32626, 10, -4 },
              { -43121, 10, -4 },
              { -40047, 10, -4 }
            },
            z {
              { 114, 10, -4 },
              { -839, 10, -4 },
              { 13787, 10, -4 },
              { -782, 10, -3 },
              { 465, 10, -4 },
              { 276, 10, -4 },
              { 476, 10, -4 },
              { 375, 10, -4 },
              { 334, 10, -4 },
              { 358, 10, -4 },
              { 281, 10, -4 },
              { 298, 10, -4 },
              { 103, 10, -4 },
              { 14, 10, -3 },
              { 173, 10, -4 },
              { 464, 10, -4 },
              { -129, 10, -4 },
              { -10152, 10, -4 },
              { 1066, 10, -3 },
              { 177, 10, -4 },
              { -10204, 10, -4 },
              { 10609, 10, -4 },
              { -6324, 10, -4 },
              { 583, 10, -3 },
              { -865, 10, -3 },
              { 329, 10, -4 },
              { -6559, 10, -4 },
              { 5594, 10, -4 },
              { -601, 10, -4 },
              { 435, 10, -4 },
              { -296, 10, -4 },
              { 485, 10, -4 },
              { 556, 10, -4 },
              { -1835, 10, -3 },
              { 18935, 10, -4 },
              { -18468, 10, -4 },
              { 1877, 10, -3 },
              { 452, 10, -4 },
              { -11301, 10, -4 },
              { 1102, 10, -3 },
              { -3261, 10, -4 },
              { -18754, 10, -4 },
              { -9083, 10, -4 },
              { -11432, 10, -4 },
              { 10285, 10, -4 },
              { -228, 10, -3 },
              { -678, 10, -3 },
              { 10449, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "02F78EF200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 836346, 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 { 45803, 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 {
                  "10050765 1 18266178327644361278",
                  "102385 1 18122623856038868435",
                  "10411042 1 18266459987499474187",
                  "10670039 82 18409454687490317380",
                  "10937287 8 18050285873349502308",
                  "11059845 2 17903888112768171466",
                  "11621639 148 17907572880310466866",
                  "12236239 1 17531238513441367498",
                  "12788726 201 18261386763011919491",
                  "13383665 225 18265638553154309972",
                  "13402501 40 18201155563534806034",
                  "13617811 41 18337674238406077830",
                  "138480 1 15744724094884620811",
                  "13965767 371 17680147370392315068",
                  "14068700 675 18262238940241664348",
                  "14394314 77 18122635108768547565",
                  "14848178 96 17835234550225907608",
                  "14955137 171 18120658191394020779",
                  "15198563 99 18411698790485602133",
                  "15320467 1 18122064204936841620",
                  "15439362 3 17690274233730915485",
                  "16087824 20 18410573947963483957",
                  "18608769 82 18413671309486199577",
                  "19427546 62 17689434884951493585",
                  "19611394 137 17827087508472435043",
                  "20238998 120 18339922731864974145",
                  "21033650 10 18190203264308304606",
                  "21049683 271 18044378468668415487",
                  "21133410 127 17393334204985530492",
                  "21133410 221 17412984968881066160",
                  "21796203 349 17901700329394852395",
                  "21927370 108 18265069083826265763",
                  "22122407 14 15430325728286145302",
                  "24771293 8 17985541393531275747",
                  "249057 25 17822016415585259614",
                  "283562 15 18334857208322813619",
                  "350125 39 18411420652144351448",
                  "4197921 191 18187929525948974638",
                  "46194498 28 17917440847779376350",
                  "469060 322 18339092548513458195",
                  "550186 72 18409730668713960405",
                  "6677587 24 15293464925036174719",
                  "7808743 9 18337671893628266608",
                  "9849439 229 17978219470386911280",
                  "9981440 41 18263926535981910474"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 58141, 10, -2 },
                  { 1413, 10, -2 },
                  { 654, 10, -2 },
                  { 89, 10, -2 },
                  { 1903, 10, -2 },
                  { 888, 10, -2 },
                  { 4, 10, -2 },
                  { -207, 10, -2 },
                  { -96, 10, -2 },
                  { -1191, 10, -2 },
                  { -22, 10, -2 },
                  { 98, 10, -2 },
                  { 15, 10, -2 },
                  { 59, 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 { 1274131, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3197, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.09.21"
            },
            value ivec {
              1,
              10,
              7,
              8,
              3,
              4,
              9,
              5,
              2,
              6
            }
          }
        }
      }
    },
    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 1.2",
          "10 0.14",
          "11 0.05",
          "12 0.15",
          "13 -0.03",
          "14 -0.18",
          "15 -0.15",
          "16 0.08",
          "17 0.03",
          "18 -0.15",
          "19 -0.15",
          "2 -0.19",
          "20 -0.01",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 0.11",
          "26 0.57",
          "27 -0.15",
          "28 -0.15",
          "29 0.19",
          "3 -0.65",
          "30 0.06",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.37",
          "39 0.15",
          "4 -0.65",
          "40 0.15",
          "44 0.15",
          "45 0.15",
          "5 -0.57",
          "6 0.33",
          "7 -0.57",
          "8 -0.54",
          "9 -0.2"
        }
      },
      {
        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 { 5, 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 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 8 donor",
          "3 6 7 10 cation",
          "5 6 7 9 10 16 rings",
          "6 11 18 19 20 21 22 rings",
          "6 17 23 24 27 28 29 rings",
          "6 6 10 12 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      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 2
    }
  }
}