PC-Compounds ::= {
  {
    id {
      id cid 52566610
    },
    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 {
        cl,
        s,
        s,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        20,
        22,
        22,
        22
      },
      aid2 {
        16,
        7,
        8,
        18,
        22,
        6,
        8,
        21,
        7,
        11,
        12,
        10,
        13,
        14,
        15,
        13,
        21,
        16,
        24,
        17,
        25,
        23,
        19,
        26,
        20,
        27,
        17,
        28,
        19,
        20,
        29,
        30,
        31,
        32,
        33
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        triple,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 10,
        ltop 8,
        lbottom 21,
        right 13,
        rtop 23,
        rbottom 9,
        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 {
              { -71001, 10, -4 },
              { -20996, 10, -4 },
              { 69929, 10, -4 },
              { -20191, 10, -4 },
              { 1386, 10, -3 },
              { -33589, 10, -4 },
              { -36046, 10, -4 },
              { -12736, 10, -4 },
              { 24246, 10, -4 },
              { 1393, 10, -4 },
              { -44592, 10, -4 },
              { -49087, 10, -4 },
              { 9556, 10, -4 },
              { 30994, 10, -4 },
              { 31435, 10, -4 },
              { -57601, 10, -4 },
              { -59797, 10, -4 },
              { 5212, 10, -3 },
              { 44931, 10, -4 },
              { 45372, 10, -4 },
              { 8569, 10, -4 },
              { 73233, 10, -4 },
              { 5239, 10, -4 },
              { -42832, 10, -4 },
              { -50875, 10, -4 },
              { 25526, 10, -4 },
              { 26315, 10, -4 },
              { -69922, 10, -4 },
              { 50016, 10, -4 },
              { 50766, 10, -4 },
              { 67929, 10, -4 },
              { 70154, 10, -4 },
              { 83961, 10, -4 }
            },
            y {
              { 18662, 10, -4 },
              { -18001, 10, -4 },
              { 5862, 10, -4 },
              { 7752, 10, -4 },
              { -26265, 10, -4 },
              { 4147, 10, -4 },
              { -9605, 10, -4 },
              { -3035, 10, -4 },
              { 7428, 10, -4 },
              { -3251, 10, -4 },
              { 12978, 10, -4 },
              { -14812, 10, -4 },
              { 7913, 10, -4 },
              { 7831, 10, -4 },
              { 6544, 10, -4 },
              { 7863, 10, -4 },
              { -5855, 10, -4 },
              { 6472, 10, -4 },
              { 7354, 10, -4 },
              { 6068, 10, -4 },
              { -1595, 10, -3 },
              { -10098, 10, -4 },
              { 1788, 10, -3 },
              { 23694, 10, -4 },
              { -25511, 10, -4 },
              { 852, 10, -3 },
              { 6239, 10, -4 },
              { -9831, 10, -4 },
              { 7677, 10, -4 },
              { 5454, 10, -4 },
              { -18123, 10, -4 },
              { -9895, 10, -4 },
              { -12155, 10, -4 }
            },
            z {
              { -1528, 10, -4 },
              { 837, 10, -4 },
              { 1366, 10, -4 },
              { -327, 10, -4 },
              { 1704, 10, -4 },
              { -349, 10, -4 },
              { 243, 10, -4 },
              { 27, 10, -3 },
              { 442, 10, -4 },
              { 478, 10, -4 },
              { -903, 10, -4 },
              { 297, 10, -4 },
              { 149, 10, -4 },
              { 12643, 10, -4 },
              { -11478, 10, -4 },
              { -851, 10, -4 },
              { -259, 10, -4 },
              { 1003, 10, -4 },
              { 12925, 10, -4 },
              { -11199, 10, -4 },
              { 1159, 10, -4 },
              { -6623, 10, -4 },
              { -329, 10, -4 },
              { -1367, 10, -4 },
              { 758, 10, -4 },
              { 22016, 10, -4 },
              { -21066, 10, -4 },
              { -22, 10, -3 },
              { 22529, 10, -4 },
              { -20617, 10, -4 },
              { -1425, 10, -4 },
              { -17108, 10, -4 },
              { -6203, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.04.04"
                },
                value sval "03221A5200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 59113, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 30517, 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 17967254166479030937",
                  "10354089 29 16660642964700377444",
                  "10411042 1 17905327683138972955",
                  "10638233 991 16081094796578132396",
                  "106641 1 8286191739590654156",
                  "10968037 39 10231757790604945449",
                  "11089746 13 17774997999082023457",
                  "11315181 36 17917998303778912713",
                  "11578080 2 17097755895160287055",
                  "11646440 116 18059864999134285537",
                  "11719270 70 17703791397517579766",
                  "11796584 16 18412829114615096586",
                  "12107183 9 16955884741391861017",
                  "12166972 35 18409450323303125000",
                  "12236239 1 17822008744262212380",
                  "12516196 113 8430317939567225750",
                  "13533116 47 18131069291077650834",
                  "13899415 154 13334742328016032614",
                  "14251764 18 18040712589300218434",
                  "14341114 176 14851604384106898812",
                  "15183329 4 18272654515360441962",
                  "15778101 99 18411702072135774273",
                  "15849732 13 18260548948716554556",
                  "15927050 60 18408037433344610075",
                  "1601671 61 18334573551017088540",
                  "18681886 176 18336542828251353616",
                  "19489759 90 18413107282012867041",
                  "21033648 144 17096927086467258885",
                  "21033648 29 18059561550888617249",
                  "21267235 1 18335706091576289051",
                  "21709351 56 18337382842350143765",
                  "21774942 28 17130998563715794649",
                  "220451 1 16515681160638330096",
                  "23402539 116 18343298205900866965",
                  "23559900 14 18201715201730864584",
                  "23569914 152 16335835972762448237",
                  "23622692 88 15936411160758749670",
                  "29717793 49 18187651319226202540",
                  "300161 21 18410851037235000029",
                  "3004659 81 18334296470783334572",
                  "3009799 131 17489869340979440280",
                  "335352 9 18410011048441953077",
                  "350125 39 18336543815961904174",
                  "3545911 37 18411418406409121049",
                  "38695281 34 17917713495971410422",
                  "4073 2 18041285447274317306",
                  "4325135 7 18260546745319372599",
                  "5104073 3 18335424513942422171",
                  "5385378 56 18336830779817324091",
                  "542803 24 17531245075886956485",
                  "59755656 215 18412265013109130846",
                  "59755656 520 18411411834640199391",
                  "7495541 125 11743833690203467251"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 45236, 10, -2 },
                  { 1928, 10, -2 },
                  { 185, 10, -2 },
                  { 91, 10, -2 },
                  { 34, 10, -1 },
                  { 81, 10, -2 },
                  { -4, 10, -2 },
                  { -516, 10, -2 },
                  { 153, 10, -2 },
                  { -154, 10, -2 },
                  { -4, 10, -2 },
                  { 116, 10, -2 },
                  { -16, 10, -2 },
                  { 52, 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 { 949743, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2585, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              11,
              23,
              24,
              19,
              27,
              12,
              18,
              14,
              22,
              7,
              9,
              21,
              13,
              2,
              28,
              20,
              26,
              17,
              4,
              25,
              3,
              16,
              6,
              15,
              8,
              5,
              10
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "30",
          "1 -0.18",
          "10 0.11",
          "11 -0.15",
          "12 -0.15",
          "13 -0.18",
          "14 -0.15",
          "15 -0.15",
          "16 0.18",
          "17 -0.15",
          "18 0.1",
          "19 -0.15",
          "2 -0.08",
          "20 -0.15",
          "21 0.49",
          "22 0.23",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.33",
          "30 0.15",
          "4 -0.57",
          "5 -0.56",
          "6 0.23",
          "7 0.04",
          "8 0.33",
          "9 0.03"
        }
      },
      {
        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 { 3, 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 {
          "6",
          "1 22 hydrophobe",
          "1 4 acceptor",
          "1 5 acceptor",
          "5 2 4 6 7 8 rings",
          "6 6 7 11 12 16 17 rings",
          "6 9 14 15 18 19 20 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
    }
  }
}