PC-Compounds ::= {
  {
    id {
      id cid 25162768
    },
    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,
        49,
        50,
        51,
        52,
        53,
        54
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        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,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        27,
        27,
        27,
        30,
        30,
        30,
        31,
        32,
        32,
        32,
        33,
        33,
        33
      },
      aid2 {
        19,
        20,
        14,
        30,
        16,
        32,
        27,
        29,
        28,
        29,
        31,
        13,
        20,
        20,
        28,
        39,
        22,
        31,
        46,
        34,
        13,
        14,
        15,
        19,
        17,
        16,
        35,
        18,
        18,
        36,
        37,
        38,
        23,
        24,
        29,
        25,
        26,
        25,
        40,
        26,
        41,
        42,
        43,
        28,
        44,
        45,
        47,
        48,
        49,
        33,
        50,
        51,
        52,
        34,
        53,
        54
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        triple,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          49,
          50,
          51,
          52,
          53,
          54
        },
        conformers {
          {
            x {
              { -44014, 10, -4 },
              { -45723, 10, -4 },
              { -79829, 10, -4 },
              { 17697, 10, -4 },
              { -4933, 10, -4 },
              { 29843, 10, -4 },
              { 65823, 10, -4 },
              { -35118, 10, -4 },
              { -18662, 10, -4 },
              { 74925, 10, -4 },
              { 91378, 10, -4 },
              { -55899, 10, -4 },
              { -48918, 10, -4 },
              { -54111, 10, -4 },
              { -64545, 10, -4 },
              { -71403, 10, -4 },
              { -60969, 10, -4 },
              { -69615, 10, -4 },
              { -55484, 10, -4 },
              { -31421, 10, -4 },
              { 41175, 10, -4 },
              { 63673, 10, -4 },
              { 53941, 10, -4 },
              { 39659, 10, -4 },
              { 65189, 10, -4 },
              { 50907, 10, -4 },
              { 5594, 10, -4 },
              { -6337, 10, -4 },
              { 29204, 10, -4 },
              { -51351, 10, -4 },
              { 75412, 10, -4 },
              { -86505, 10, -4 },
              { 89768, 10, -4 },
              { 90646, 10, -4 },
              { -66009, 10, -4 },
              { -59614, 10, -4 },
              { -74618, 10, -4 },
              { -66104, 10, -4 },
              { -18161, 10, -4 },
              { 55335, 10, -4 },
              { 29901, 10, -4 },
              { 75077, 10, -4 },
              { 48926, 10, -4 },
              { 5119, 10, -4 },
              { 4916, 10, -4 },
              { 83862, 10, -4 },
              { -43358, 10, -4 },
              { -58979, 10, -4 },
              { -55686, 10, -4 },
              { -92788, 10, -4 },
              { -93182, 10, -4 },
              { -7941, 10, -3 },
              { 94612, 10, -4 },
              { 95015, 10, -4 }
            },
            y {
              { 32959, 10, -4 },
              { -9719, 10, -4 },
              { -23673, 10, -4 },
              { 21365, 10, -4 },
              { 7104, 10, -4 },
              { 40896, 10, -4 },
              { -26467, 10, -4 },
              { 8729, 10, -4 },
              { 26292, 10, -4 },
              { -4801, 10, -4 },
              { -49972, 10, -4 },
              { -4429, 10, -4 },
              { 8124, 10, -4 },
              { -12971, 10, -4 },
              { -8022, 10, -4 },
              { -20155, 10, -4 },
              { -25106, 10, -4 },
              { -28697, 10, -4 },
              { 20232, 10, -4 },
              { 21324, 10, -4 },
              { 19933, 10, -4 },
              { 3444, 10, -4 },
              { 2554, 10, -3 },
              { 6082, 10, -4 },
              { 17295, 10, -4 },
              { -2163, 10, -4 },
              { 2863, 10, -3 },
              { 1927, 10, -3 },
              { 28714, 10, -4 },
              { -2475, 10, -4 },
              { -1883, 10, -3 },
              { -36227, 10, -4 },
              { -2381, 10, -3 },
              { -3842, 10, -3 },
              { -1497, 10, -4 },
              { -31811, 10, -4 },
              { -38262, 10, -4 },
              { 22271, 10, -4 },
              { 36435, 10, -4 },
              { 36306, 10, -4 },
              { 1317, 10, -4 },
              { 218, 10, -2 },
              { -12777, 10, -4 },
              { 3531, 10, -3 },
              { 34505, 10, -4 },
              { 6, 10, -3 },
              { -289, 10, -4 },
              { -8494, 10, -4 },
              { 6987, 10, -4 },
              { -37404, 10, -4 },
              { -36425, 10, -4 },
              { -44571, 10, -4 },
              { -20426, 10, -4 },
              { -19186, 10, -4 }
            },
            z {
              { -1753, 10, -4 },
              { 21583, 10, -4 },
              { -19436, 10, -4 },
              { -1407, 10, -4 },
              { -331, 10, -4 },
              { -2436, 10, -4 },
              { 13, 10, -3 },
              { -339, 10, -4 },
              { -1398, 10, -4 },
              { -981, 10, -4 },
              { 1508, 10, -4 },
              { 454, 10, -4 },
              { -297, 10, -4 },
              { 11336, 10, -4 },
              { -9885, 10, -4 },
              { -9343, 10, -4 },
              { 11878, 10, -4 },
              { 1539, 10, -4 },
              { -993, 10, -4 },
              { -1075, 10, -4 },
              { -1639, 10, -4 },
              { -1209, 10, -4 },
              { -2065, 10, -4 },
              { -997, 10, -4 },
              { -1849, 10, -4 },
              { -783, 10, -4 },
              { -1593, 10, -4 },
              { -1028, 10, -4 },
              { -1876, 10, -4 },
              { 32497, 10, -4 },
              { -358, 10, -4 },
              { -18242, 10, -4 },
              { -315, 10, -4 },
              { 703, 10, -4 },
              { -1847, 10, -3 },
              { 20323, 10, -4 },
              { 2598, 10, -4 },
              { -1071, 10, -4 },
              { -1988, 10, -4 },
              { -2567, 10, -4 },
              { -65, 10, -3 },
              { -2185, 10, -4 },
              { -28, 10, -3 },
              { 7086, 10, -4 },
              { -10824, 10, -4 },
              { -1324, 10, -4 },
              { 39632, 10, -4 },
              { 37538, 10, -4 },
              { 29118, 10, -4 },
              { -27132, 10, -4 },
              { -9563, 10, -4 },
              { -18216, 10, -4 },
              { -9544, 10, -4 },
              { 8123, 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 "017FF41000000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1054442, 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 { 55825, 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 {
                  "10 15 12031527509672383885",
                  "10669705 251 18129947759469268054",
                  "11463208 1 18116444806680308874",
                  "11672396 167 18411412899665091895",
                  "117089 54 18335426772256377946",
                  "12120059 9 18261938688443668088",
                  "12895837 130 11602810321057948473",
                  "13165053 103 18271236132644585935",
                  "1361 4 18407761447931331664",
                  "13782708 43 18410296938381793200",
                  "13974486 7 18191576468775735034",
                  "14931854 50 17604416523149997841",
                  "15152005 304 18339372847118509366",
                  "15347591 1 18410573985500962132",
                  "16067689 68 17845385361768713114",
                  "16994733 274 10879985848971086596",
                  "19301676 85 18263361563669526963",
                  "19841028 212 18336827482337170440",
                  "20165401 70 18412823590996627198",
                  "2026 5 18410854365117872799",
                  "20721686 56 18335984259412649859",
                  "20982279 24 17895206545292030395",
                  "21130935 74 18413388731399875744",
                  "212700 22 18334287712501688114",
                  "21585483 132 18334845117715581922",
                  "22002106 203 18411127040418679258",
                  "23559900 14 17681546272023564765",
                  "23569943 247 18412546474699565667",
                  "25025965 108 18201988959274356511",
                  "3504750 166 18412267208038424777",
                  "4046055 25 18186240615132384388",
                  "406291 66 18413388735324960702",
                  "437795 150 17386019367987181643",
                  "5718773 13 18409729552211990652",
                  "5937810 71 8214140776354769711",
                  "6289498 60 11023830539938711526",
                  "9555976 147 17988376883590914585"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 64841, 10, -2 },
                  { 3376, 10, -2 },
                  { 582, 10, -2 },
                  { 138, 10, -2 },
                  { 3415, 10, -2 },
                  { 292, 10, -2 },
                  { -97, 10, -2 },
                  { 4548, 10, -2 },
                  { 455, 10, -2 },
                  { 615, 10, -2 },
                  { 103, 10, -2 },
                  { -466, 10, -2 },
                  { 99, 10, -2 },
                  { -236, 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 { 1373216, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3623, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              20,
              32,
              19,
              5,
              14,
              21,
              10,
              42,
              39,
              41,
              38,
              33,
              15,
              18,
              25,
              40,
              9,
              6,
              13,
              26,
              29,
              27,
              37,
              35,
              11,
              23,
              12,
              22,
              4,
              17,
              43,
              34,
              28,
              16,
              7,
              44,
              30,
              8,
              1,
              36,
              31,
              3,
              24
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "44",
          "1 -0.08",
          "10 -0.55",
          "11 -0.56",
          "12 0.05",
          "13 0.17",
          "14 0.08",
          "15 -0.15",
          "16 0.08",
          "17 -0.15",
          "18 -0.15",
          "19 -0.11",
          "2 -0.36",
          "20 0.44",
          "21 0.09",
          "22 0.12",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 0.34",
          "28 0.57",
          "29 0.63",
          "3 -0.36",
          "30 0.28",
          "31 0.57",
          "32 0.28",
          "33 0.26",
          "34 0.36",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.37",
          "4 -0.43",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "46 0.37",
          "5 -0.57",
          "6 -0.57",
          "7 -0.57",
          "8 -0.57",
          "9 -0.49"
        }
      },
      {
        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 { 12, 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 {
          "11",
          "1 10 donor",
          "1 11 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 9 donor",
          "5 1 8 13 19 20 rings",
          "6 12 14 15 16 17 18 rings",
          "6 21 22 23 24 25 26 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      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 9
    }
  }
}