PC-Compounds ::= {
  {
    id {
      id cid 58631841
    },
    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 {
        o,
        o,
        o,
        o,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28
      },
      aid2 {
        7,
        8,
        14,
        20,
        48,
        18,
        9,
        18,
        32,
        14,
        15,
        35,
        10,
        12,
        11,
        13,
        11,
        14,
        16,
        17,
        29,
        13,
        30,
        31,
        20,
        33,
        34,
        21,
        36,
        22,
        37,
        19,
        24,
        25,
        38,
        39,
        23,
        40,
        23,
        41,
        42,
        26,
        43,
        27,
        44,
        28,
        45,
        28,
        46,
        47
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 9,
        ltop 5,
        lbottom 14,
        right 11,
        rtop 8,
        rbottom 29,
        parity same,
        type planar
      }
    },
    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 {
              { -1414, 10, -3 },
              { 35494, 10, -4 },
              { 54152, 10, -4 },
              { 2997, 10, -3 },
              { 10107, 10, -4 },
              { 37125, 10, -4 },
              { -26973, 10, -4 },
              { -6476, 10, -4 },
              { 15412, 10, -4 },
              { -36769, 10, -4 },
              { 811, 10, -3 },
              { -27589, 10, -4 },
              { -14278, 10, -4 },
              { 30243, 10, -4 },
              { 51506, 10, -4 },
              { -49793, 10, -4 },
              { -33266, 10, -4 },
              { 17759, 10, -4 },
              { 10237, 10, -4 },
              { 58301, 10, -4 },
              { -59313, 10, -4 },
              { -42784, 10, -4 },
              { -55808, 10, -4 },
              { 16548, 10, -4 },
              { -3143, 10, -4 },
              { 948, 10, -3 },
              { -10211, 10, -4 },
              { -39, 10, -2 },
              { 13183, 10, -4 },
              { -36462, 10, -4 },
              { -1088, 10, -3 },
              { 93, 10, -4 },
              { 53687, 10, -4 },
              { 55049, 10, -4 },
              { 31982, 10, -4 },
              { -52756, 10, -4 },
              { -23216, 10, -4 },
              { 69168, 10, -4 },
              { 55758, 10, -4 },
              { -69451, 10, -4 },
              { -40059, 10, -4 },
              { -63219, 10, -4 },
              { 26951, 10, -4 },
              { -8355, 10, -4 },
              { 14391, 10, -4 },
              { -20609, 10, -4 },
              { -9401, 10, -4 },
              { 58717, 10, -4 }
            },
            y {
              { 14905, 10, -4 },
              { 16265, 10, -4 },
              { -3511, 10, -4 },
              { -10344, 10, -4 },
              { 1546, 10, -4 },
              { 1609, 10, -3 },
              { 19133, 10, -4 },
              { 26068, 10, -4 },
              { 14139, 10, -4 },
              { 8735, 10, -4 },
              { 25397, 10, -4 },
              { 32874, 10, -4 },
              { 37378, 10, -4 },
              { 15646, 10, -4 },
              { 17356, 10, -4 },
              { 10761, 10, -4 },
              { -3392, 10, -4 },
              { -9978, 10, -4 },
              { -22763, 10, -4 },
              { 3784, 10, -4 },
              { 657, 10, -4 },
              { -13496, 10, -4 },
              { -11471, 10, -4 },
              { -3425, 10, -3 },
              { -2327, 10, -3 },
              { -46246, 10, -4 },
              { -35263, 10, -4 },
              { -46752, 10, -4 },
              { 35016, 10, -4 },
              { 38975, 10, -4 },
              { 47623, 10, -4 },
              { 887, 10, -4 },
              { 22751, 10, -4 },
              { 23329, 10, -4 },
              { 15372, 10, -4 },
              { 20108, 10, -4 },
              { -5213, 10, -4 },
              { 5009, 10, -4 },
              { -2005, 10, -4 },
              { 2227, 10, -4 },
              { -22936, 10, -4 },
              { -19338, 10, -4 },
              { -34047, 10, -4 },
              { -14677, 10, -4 },
              { -5519, 10, -3 },
              { -35679, 10, -4 },
              { -56093, 10, -4 },
              { -12092, 10, -4 }
            },
            z {
              { -366, 10, -4 },
              { -16796, 10, -4 },
              { 18553, 10, -4 },
              { -5913, 10, -4 },
              { -3686, 10, -4 },
              { 6305, 10, -4 },
              { 1067, 10, -4 },
              { -1523, 10, -4 },
              { -4121, 10, -4 },
              { 2472, 10, -4 },
              { -3234, 10, -4 },
              { 838, 10, -4 },
              { -846, 10, -4 },
              { -5698, 10, -4 },
              { 7002, 10, -4 },
              { -2095, 10, -4 },
              { 8404, 10, -4 },
              { -4614, 10, -4 },
              { -3708, 10, -4 },
              { 7078, 10, -4 },
              { -73, 10, -3 },
              { 9769, 10, -4 },
              { 5202, 10, -4 },
              { 1064, 10, -4 },
              { -7616, 10, -4 },
              { 1927, 10, -4 },
              { -6753, 10, -4 },
              { -1982, 10, -4 },
              { -374, 10, -3 },
              { 1787, 10, -4 },
              { -1469, 10, -4 },
              { -2206, 10, -4 },
              { 16277, 10, -4 },
              { -146, 10, -3 },
              { 1504, 10, -3 },
              { -6795, 10, -4 },
              { 12137, 10, -4 },
              { 751, 10, -3 },
              { -1853, 10, -4 },
              { -4294, 10, -4 },
              { 14399, 10, -4 },
              { 6265, 10, -4 },
              { 4204, 10, -4 },
              { -11726, 10, -4 },
              { 565, 10, -3 },
              { -9866, 10, -4 },
              { -1325, 10, -4 },
              { 1828, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "037EA6A100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 682649, 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 { 50752, 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 {
                  "10074138 170 17980734328826332842",
                  "10616163 171 18266751177507163557",
                  "10939801 23 18263640831291153176",
                  "1100329 8 18123190374898323757",
                  "11719270 70 18409443683045658925",
                  "12788726 201 17975138957360638006",
                  "12838863 1 18338220678837853627",
                  "12839892 36 18337101281358211304",
                  "12930653 34 18268147569679942581",
                  "12969540 37 17975977562040521222",
                  "13140716 1 17981042238852372636",
                  "13402501 40 18410577305614942713",
                  "1361 2 18267306620327477259",
                  "13773456 30 17975112276628747885",
                  "138480 1 18121787123399710943",
                  "13911987 19 18262811794917619757",
                  "14117953 113 18410294713999664941",
                  "14178342 30 18338522915243686244",
                  "14790565 3 18266192805894765853",
                  "14863182 85 18336000717257739165",
                  "14866123 147 18339631331113711322",
                  "15328829 1 17677622028902926684",
                  "15403338 16 17168966937805675491",
                  "15475509 84 17541667548222961739",
                  "16728300 4 17896015703274939034",
                  "17818456 19 18264484160824957902",
                  "18681886 176 18261117421793125476",
                  "19591789 44 18339090293634638758",
                  "19930381 70 18409453562230263843",
                  "20028762 73 18271806860398866118",
                  "20775438 99 17540215824118715725",
                  "21304304 249 18408602565546403862",
                  "21796203 349 17830210082882369497",
                  "22113638 7 18193560188754946589",
                  "22393880 68 18197230139118968844",
                  "22956985 138 17974285426773511914",
                  "23559900 14 17978786805659579957",
                  "238918 7 18343306980793651470",
                  "338550 245 18335704983274065476",
                  "373842 8 18335415712731954218",
                  "3882209 13 17613684078838058511",
                  "392239 28 18342741840364496929",
                  "4403749 210 18336529565746375464",
                  "463206 1 18125725836560166511",
                  "5309563 4 18338812169339203587",
                  "5486654 2 18339931518540244276",
                  "9709674 26 18050012086917918735",
                  "9896288 288 18128820737921975784",
                  "9981440 41 18408327683481812171"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 54279, 10, -2 },
                  { 1127, 10, -2 },
                  { 59, 10, -1 },
                  { 99, 10, -2 },
                  { 38, 10, -2 },
                  { 57, 10, -1 },
                  { 1, 10, -1 },
                  { -409, 10, -2 },
                  { 374, 10, -2 },
                  { -23, 10, -2 },
                  { -61, 10, -2 },
                  { -82, 10, -2 },
                  { 1, 10, -2 },
                  { 24, 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 { 1172703, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2954, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              21,
              40,
              24,
              41,
              45,
              26,
              47,
              35,
              51,
              33,
              23,
              12,
              49,
              25,
              53,
              27,
              10,
              50,
              13,
              37,
              31,
              48,
              8,
              43,
              46,
              34,
              38,
              36,
              9,
              54,
              3,
              44,
              52,
              20,
              32,
              17,
              19,
              16,
              11,
              18,
              29,
              4,
              39,
              42,
              14,
              28,
              30,
              7,
              5,
              15,
              22,
              6,
              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 {
          "44",
          "1 -0.28",
          "10 0.05",
          "11 -0.11",
          "12 -0.15",
          "13 -0.15",
          "14 0.62",
          "15 0.3",
          "16 -0.15",
          "17 -0.15",
          "18 0.54",
          "19 0.09",
          "2 -0.57",
          "20 0.28",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.15",
          "3 -0.68",
          "30 0.15",
          "31 0.15",
          "32 0.37",
          "35 0.37",
          "36 0.15",
          "37 0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.4",
          "5 -0.54",
          "6 -0.73",
          "7 0.09",
          "8 0.09",
          "9 0.12"
        }
      },
      {
        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 { 9, 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 {
          "10",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 donor",
          "5 1 7 8 12 13 rings",
          "6 10 16 17 21 22 23 rings",
          "6 19 24 25 26 27 28 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}