PC-Compounds ::= {
  {
    id {
      id cid 56642872
    },
    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
      },
      element {
        s,
        f,
        o,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        7,
        7,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21
      },
      aid2 {
        5,
        6,
        7,
        12,
        22,
        9,
        16,
        10,
        16,
        8,
        31,
        19,
        10,
        13,
        14,
        13,
        15,
        19,
        17,
        18,
        23,
        15,
        24,
        25,
        26,
        27,
        20,
        28,
        21,
        29,
        30,
        22,
        32,
        22,
        33
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 8,
        ltop -1,
        lbottom 7,
        right 19,
        rtop 30,
        rbottom 11,
        parity opposite,
        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
        },
        conformers {
          {
            x {
              { -30243, 10, -4 },
              { 10829, 10, -4 },
              { 31535, 10, -4 },
              { 36051, 10, -4 },
              { -33908, 10, -4 },
              { -40352, 10, -4 },
              { -21396, 10, -4 },
              { -20384, 10, -4 },
              { 224, 10, -2 },
              { 24979, 10, -4 },
              { 3316, 10, -4 },
              { -1793, 10, -3 },
              { 11626, 10, -4 },
              { 16928, 10, -4 },
              { 5952, 10, -4 },
              { 40151, 10, -4 },
              { -10049, 10, -4 },
              { -16099, 10, -4 },
              { -8172, 10, -4 },
              { -338, 10, -4 },
              { -6387, 10, -4 },
              { 1493, 10, -4 },
              { 9711, 10, -4 },
              { 19024, 10, -4 },
              { -354, 10, -4 },
              { 40216, 10, -4 },
              { 50325, 10, -4 },
              { -11266, 10, -4 },
              { -2208, 10, -3 },
              { -644, 10, -3 },
              { -23357, 10, -4 },
              { 5823, 10, -4 },
              { -4941, 10, -4 }
            },
            y {
              { 2014, 10, -4 },
              { -40302, 10, -4 },
              { 2004, 10, -4 },
              { 148, 10, -4 },
              { 466, 10, -3 },
              { -1781, 10, -4 },
              { 15224, 10, -4 },
              { 2681, 10, -3 },
              { 8691, 10, -4 },
              { 7631, 10, -4 },
              { 22089, 10, -4 },
              { -10677, 10, -4 },
              { 1586, 10, -3 },
              { 13684, 10, -4 },
              { 21007, 10, -4 },
              { -3387, 10, -4 },
              { -12506, 10, -4 },
              { -18857, 10, -4 },
              { 29762, 10, -4 },
              { -22515, 10, -4 },
              { -28865, 10, -4 },
              { -30695, 10, -4 },
              { 16594, 10, -4 },
              { 12866, 10, -4 },
              { 26043, 10, -4 },
              { -14313, 10, -4 },
              { 34, 10, -3 },
              { -6215, 10, -4 },
              { -17554, 10, -4 },
              { 37973, 10, -4 },
              { 1777, 10, -3 },
              { -23921, 10, -4 },
              { -35222, 10, -4 }
            },
            z {
              { 49, 10, -4 },
              { 949, 10, -4 },
              { 13616, 10, -4 },
              { -9983, 10, -4 },
              { 13827, 10, -4 },
              { -9638, 10, -4 },
              { -6059, 10, -4 },
              { 2645, 10, -4 },
              { 6064, 10, -4 },
              { -7413, 10, -4 },
              { 1511, 10, -4 },
              { 325, 10, -4 },
              { 10853, 10, -4 },
              { -16842, 10, -4 },
              { -12258, 10, -4 },
              { 3383, 10, -4 },
              { 11689, 10, -4 },
              { -10824, 10, -4 },
              { 6059, 10, -4 },
              { 11903, 10, -4 },
              { -10609, 10, -4 },
              { 754, 10, -4 },
              { 21506, 10, -4 },
              { -27447, 10, -4 },
              { -1955, 10, -3 },
              { 4256, 10, -4 },
              { 5037, 10, -4 },
              { 20461, 10, -4 },
              { -19798, 10, -4 },
              { 13202, 10, -4 },
              { -15831, 10, -4 },
              { 20735, 10, -4 },
              { -19294, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "03604D3800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 48666, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 45849, 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 {
                  "104564 63 18336826368917254168",
                  "12035759 4 18127665276139811375",
                  "12156800 1 12813757103430277274",
                  "12422481 6 17832140528820718186",
                  "12553582 1 17474113575239098466",
                  "12592029 89 18409168831589150163",
                  "12633257 1 18128232653935613288",
                  "128993 33 17538578994379690994",
                  "13140716 1 18339646771103941513",
                  "14081887 123 18197485441171996240",
                  "1420 336 18122903393652096827",
                  "14251740 79 17911271371966612262",
                  "14251757 5 18120681238420139998",
                  "16752209 62 18408600340463506117",
                  "16945 1 18342452634172521992",
                  "19591789 44 18050282867584934903",
                  "20600515 1 18200886165869390624",
                  "20645476 183 17603871168823064945",
                  "20691752 17 17317342609249088153",
                  "20905425 154 18125161528616357999",
                  "23184049 29 17834953457421586870",
                  "23419403 2 15164227245554137001",
                  "465052 167 17750818699516749745",
                  "484985 159 15741531554808459736",
                  "539174 4 17841736027015558025",
                  "70251023 43 17045441509884073238",
                  "81228 2 17691404535341219147",
                  "90525 40 18260272918914745781",
                  "9925002 15 17912889904148117199"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 41589, 10, -2 },
                  { 529, 10, -2 },
                  { 408, 10, -2 },
                  { 14, 10, -1 },
                  { 118, 10, -2 },
                  { 2, 10, 0 },
                  { 1, 10, -1 },
                  { -41, 10, -2 },
                  { 21, 10, -2 },
                  { -11, 10, -1 },
                  { -7, 10, -2 },
                  { 2, 10, -1 },
                  { -4, 10, -2 },
                  { -5, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 89477, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 233, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              6,
              10,
              20,
              31,
              30,
              14,
              11,
              29,
              3,
              33,
              7,
              34,
              32,
              16,
              5,
              15,
              13,
              2,
              4,
              12,
              22,
              9,
              25,
              8,
              23,
              19,
              18,
              21,
              17,
              27,
              28,
              24,
              26
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "31",
          "1 1.45",
          "10 0.08",
          "11 0.09",
          "12 -0.01",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 0.56",
          "17 -0.15",
          "18 -0.15",
          "19 0.3",
          "2 -0.19",
          "20 -0.15",
          "21 -0.15",
          "22 0.19",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.36",
          "30 0.06",
          "31 0.42",
          "32 0.15",
          "33 0.15",
          "4 -0.36",
          "5 -0.65",
          "6 -0.65",
          "7 -0.58",
          "8 -0.43",
          "9 0.08"
        }
      },
      {
        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 { 46, 10, -1 }
      },
      {
        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 6 acceptor",
          "1 7 donor",
          "1 8 acceptor",
          "5 3 4 9 10 16 rings",
          "6 12 17 18 20 21 22 rings",
          "6 9 10 11 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      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 1
    }
  }
}