PC-Compounds ::= {
  {
    id {
      id cid 3024115
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22
      },
      aid2 {
        2,
        3,
        4,
        8,
        46,
        6,
        8,
        11,
        10,
        23,
        24,
        8,
        9,
        14,
        12,
        25,
        26,
        15,
        16,
        27,
        13,
        17,
        18,
        19,
        28,
        14,
        20,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        21,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        22,
        43,
        22,
        44,
        45
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -20124, 10, -4 },
              { -30904, 10, -4 },
              { -15193, 10, -4 },
              { -25997, 10, -4 },
              { 6338, 10, -4 },
              { 885, 10, -3 },
              { -942, 10, -3 },
              { -6806, 10, -4 },
              { -23363, 10, -4 },
              { 8909, 10, -4 },
              { 17049, 10, -4 },
              { -2769, 10, -3 },
              { 1439, 10, -3 },
              { 1099, 10, -4 },
              { 19038, 10, -4 },
              { -5072, 10, -4 },
              { 30339, 10, -4 },
              { -26051, 10, -4 },
              { -19596, 10, -4 },
              { 25101, 10, -4 },
              { 40859, 10, -4 },
              { 38245, 10, -4 },
              { 4014, 10, -4 },
              { 18894, 10, -4 },
              { -24501, 10, -4 },
              { -3143, 10, -3 },
              { 11666, 10, -4 },
              { -38268, 10, -4 },
              { -393, 10, -4 },
              { 16921, 10, -4 },
              { 2928, 10, -3 },
              { 18717, 10, -4 },
              { -4725, 10, -4 },
              { -7678, 10, -4 },
              { -12404, 10, -4 },
              { 33417, 10, -4 },
              { -15654, 10, -4 },
              { -3207, 10, -3 },
              { -29534, 10, -4 },
              { -25241, 10, -4 },
              { -10046, 10, -4 },
              { -18336, 10, -4 },
              { 23302, 10, -4 },
              { 51105, 10, -4 },
              { 4644, 10, -3 },
              { -2793, 10, -3 }
            },
            y {
              { -14824, 10, -4 },
              { -735, 10, -3 },
              { -26448, 10, -4 },
              { -16116, 10, -4 },
              { -8103, 10, -4 },
              { -22889, 10, -4 },
              { 10182, 10, -4 },
              { -3479, 10, -4 },
              { 15512, 10, -4 },
              { -29832, 10, -4 },
              { 899, 10, -4 },
              { 23751, 10, -4 },
              { 14789, 10, -4 },
              { 19267, 10, -4 },
              { -23469, 10, -4 },
              { -29293, 10, -4 },
              { -3582, 10, -4 },
              { 15814, 10, -4 },
              { 36717, 10, -4 },
              { 23791, 10, -4 },
              { 5502, 10, -4 },
              { 19162, 10, -4 },
              { -2867, 10, -3 },
              { -24526, 10, -4 },
              { 2143, 10, -3 },
              { 8397, 10, -4 },
              { -40356, 10, -4 },
              { 2643, 10, -3 },
              { 29948, 10, -4 },
              { -12989, 10, -4 },
              { -24631, 10, -4 },
              { -28744, 10, -4 },
              { -34989, 10, -4 },
              { -19221, 10, -4 },
              { -34752, 10, -4 },
              { -1393, 10, -3 },
              { 1304, 10, -3 },
              { 668, 10, -3 },
              { 21759, 10, -4 },
              { 43885, 10, -4 },
              { 35633, 10, -4 },
              { 41508, 10, -4 },
              { 34514, 10, -4 },
              { 1924, 10, -4 },
              { 26229, 10, -4 },
              { -5894, 10, -4 }
            },
            z {
              { -6964, 10, -4 },
              { -16677, 10, -4 },
              { -14145, 10, -4 },
              { 625, 10, -3 },
              { -4738, 10, -4 },
              { -5319, 10, -4 },
              { -4933, 10, -4 },
              { -5435, 10, -4 },
              { -5654, 10, -4 },
              { 8479, 10, -4 },
              { -3521, 10, -4 },
              { 6709, 10, -4 },
              { -3007, 10, -4 },
              { -3727, 10, -4 },
              { 18031, 10, -4 },
              { 1469, 10, -3 },
              { -2805, 10, -4 },
              { 19695, 10, -4 },
              { 7541, 10, -4 },
              { -1789, 10, -4 },
              { -1594, 10, -4 },
              { -1087, 10, -4 },
              { -13081, 10, -4 },
              { -9385, 10, -4 },
              { -14823, 10, -4 },
              { -5568, 10, -4 },
              { 7055, 10, -4 },
              { 549, 10, -3 },
              { -4611, 10, -4 },
              { 20302, 10, -4 },
              { 14425, 10, -4 },
              { 2765, 10, -3 },
              { 24095, 10, -4 },
              { 17939, 10, -4 },
              { 8775, 10, -4 },
              { -3485, 10, -4 },
              { 21688, 10, -4 },
              { 1944, 10, -3 },
              { 28215, 10, -4 },
              { 13654, 10, -4 },
              { 12756, 10, -4 },
              { -222, 10, -3 },
              { -137, 10, -3 },
              { -1127, 10, -4 },
              { -162, 10, -4 },
              { -25967, 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 "002E24F300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1016882, 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 { 40678, 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 {
                  "108231 29 17833547182086558751",
                  "10967382 1 18122624955428397652",
                  "1100329 8 18047752598997131898",
                  "12035759 4 18340469111169682813",
                  "12553582 1 17835809968532400644",
                  "12633257 1 17180550082799570185",
                  "12788726 201 18266739280247533984",
                  "13027679 85 17328311749279500133",
                  "13140716 1 18265897036838820489",
                  "13172582 1 17475507283795120335",
                  "13544592 271 16974189866237439944",
                  "13583140 156 17680435442328288657",
                  "13965767 371 16831195621549333227",
                  "14178342 30 18339629058695930856",
                  "14787075 74 17903350760123897487",
                  "14955137 171 17761222007423628258",
                  "15420108 30 17838888235870396408",
                  "16945 1 18193554471979408852",
                  "18981168 100 16486959696422839450",
                  "19591789 44 18051143484182531276",
                  "20510252 161 18268709600631369968",
                  "20600515 1 17542470153314793704",
                  "20775438 99 15678545232865300598",
                  "21524375 3 18341338803187175652",
                  "21731228 192 18338248110577325312",
                  "2334 1 18338234980904603428",
                  "23419403 2 15604473225981376556",
                  "23558518 356 18410018770819388452",
                  "2748010 2 18410291449697893348",
                  "283562 15 18266454484954823405",
                  "352729 6 18119248613128252550",
                  "394222 165 17387381688710986130",
                  "57003041 12 18411428327256262240",
                  "58807428 26 18336540534933957576",
                  "5939293 188 17402340269608300489",
                  "6438718 38 17843991318527001297",
                  "81228 2 18122065570324387452",
                  "8809292 202 17828762086408548278",
                  "9709674 26 18123189263108228460"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 43899, 10, -2 },
                  { 535, 10, -2 },
                  { 432, 10, -2 },
                  { 141, 10, -2 },
                  { 15, 10, -1 },
                  { 68, 10, -2 },
                  { -42, 10, -2 },
                  { -338, 10, -2 },
                  { -41, 10, -2 },
                  { -44, 10, -2 },
                  { -106, 10, -2 },
                  { -8, 10, -1 },
                  { 75, 10, -2 },
                  { -157, 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 { 922376, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2495, 10, -1 }
              }
            }
          }
        },
        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 "2010.05.05"
            },
            value ivec {
              1,
              4,
              2,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "20",
          "1 1.49",
          "14 -0.15",
          "17 -0.15",
          "2 -0.68",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "29 0.15",
          "3 -0.65",
          "36 0.15",
          "4 -0.65",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.5",
          "5 -0.14",
          "6 0.14",
          "7 -0.14",
          "8 -0.01",
          "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 { 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 {
          "8",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 10 15 16 hydrophobe",
          "3 12 18 19 hydrophobe",
          "4 1 2 3 4 anion",
          "6 11 13 17 20 21 22 rings",
          "6 5 7 8 11 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      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
    }
  }
}