PC-Compounds ::= {
  {
    id {
      id cid 5377791
    },
    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
      },
      element {
        cl,
        cl,
        cl,
        p,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        6,
        7,
        9,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        20
      },
      aid2 {
        13,
        19,
        20,
        5,
        6,
        7,
        8,
        10,
        11,
        12,
        10,
        13,
        14,
        20,
        15,
        21,
        22,
        16,
        23,
        24,
        17,
        18,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        19,
        32,
        19,
        33,
        34
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 10,
        ltop 5,
        lbottom 9,
        right 20,
        rtop 34,
        rbottom 3,
        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,
          34
        },
        conformers {
          {
            x {
              { -10975, 10, -4 },
              { -58437, 10, -4 },
              { -10342, 10, -4 },
              { 2242, 10, -3 },
              { 6707, 10, -4 },
              { 28927, 10, -4 },
              { 27509, 10, -4 },
              { 25424, 10, -4 },
              { -16173, 10, -4 },
              { -2383, 10, -4 },
              { 26539, 10, -4 },
              { 41368, 10, -4 },
              { -20834, 10, -4 },
              { -24309, 10, -4 },
              { 33552, 10, -4 },
              { 43733, 10, -4 },
              { -33955, 10, -4 },
              { -37428, 10, -4 },
              { -42251, 10, -4 },
              { 908, 10, -4 },
              { 15781, 10, -4 },
              { 30307, 10, -4 },
              { 4471, 10, -3 },
              { 4694, 10, -3 },
              { -20694, 10, -4 },
              { 31878, 10, -4 },
              { 44327, 10, -4 },
              { 2994, 10, -3 },
              { 54351, 10, -4 },
              { 4026, 10, -3 },
              { 38092, 10, -4 },
              { -37742, 10, -4 },
              { -43779, 10, -4 },
              { 10813, 10, -4 }
            },
            y {
              { -2164, 10, -4 },
              { 1176, 10, -3 },
              { -32737, 10, -4 },
              { 206, 10, -4 },
              { 2927, 10, -4 },
              { 15028, 10, -4 },
              { -6706, 10, -4 },
              { -7505, 10, -4 },
              { -2358, 10, -4 },
              { -6988, 10, -4 },
              { 2292, 10, -3 },
              { -9219, 10, -4 },
              { 57, 10, -4 },
              { -498, 10, -4 },
              { 3624, 10, -3 },
              { -15663, 10, -4 },
              { 4437, 10, -4 },
              { 3882, 10, -4 },
              { 6349, 10, -4 },
              { -19968, 10, -4 },
              { 24545, 10, -4 },
              { 17816, 10, -4 },
              { -15902, 10, -4 },
              { 169, 10, -4 },
              { -2365, 10, -4 },
              { 42617, 10, -4 },
              { 34788, 10, -4 },
              { 4145, 10, -3 },
              { -17794, 10, -4 },
              { -9108, 10, -4 },
              { -2501, 10, -3 },
              { 6369, 10, -4 },
              { 5332, 10, -4 },
              { -2392, 10, -3 }
            },
            z {
              { 24488, 10, -4 },
              { 343, 10, -3 },
              { -3114, 10, -4 },
              { -919, 10, -3 },
              { -6392, 10, -4 },
              { -8506, 10, -4 },
              { 4552, 10, -4 },
              { -21727, 10, -4 },
              { -237, 10, -3 },
              { -4838, 10, -4 },
              { 3018, 10, -4 },
              { 6102, 10, -4 },
              { 10456, 10, -4 },
              { -13447, 10, -4 },
              { 1412, 10, -4 },
              { 19596, 10, -4 },
              { 12262, 10, -4 },
              { -11642, 10, -4 },
              { 1212, 10, -4 },
              { -5302, 10, -4 },
              { 4189, 10, -4 },
              { 11926, 10, -4 },
              { -1896, 10, -4 },
              { 5379, 10, -4 },
              { -23528, 10, -4 },
              { 10138, 10, -4 },
              { 112, 10, -4 },
              { -7518, 10, -4 },
              { 21104, 10, -4 },
              { 27651, 10, -4 },
              { 20446, 10, -4 },
              { 22277, 10, -4 },
              { -20344, 10, -4 },
              { -6987, 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 "00520EFF00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 358426, 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 { 10148, 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 {
                  "12119455 92 18187645774133513183",
                  "12166972 35 17989203712028322408",
                  "12403260 363 18340194229057701797",
                  "12507560 14 18339070485409064478",
                  "12592029 89 18262238811746560139",
                  "12616971 3 18343578534712120773",
                  "12633257 1 18412255143247501518",
                  "13140716 1 18335699485436747674",
                  "13533116 47 17894631426762082209",
                  "13583140 156 18042131006006762842",
                  "14178342 30 17461444916891999530",
                  "14466204 15 18121490263644664528",
                  "15295992 7 18113339708348616329",
                  "15342168 16 18339931536057769189",
                  "17349148 13 17917989477689664894",
                  "17804303 29 15430323473132830259",
                  "17980427 23 17702077310218162360",
                  "18186145 218 18342181059321918589",
                  "192875 21 18130791122650563640",
                  "20715895 44 18199464373044401545",
                  "21033648 29 17022888048128157933",
                  "23402539 116 15984520253044943791",
                  "23558518 356 17974290125145701062",
                  "23559900 14 17489597740100998910",
                  "345986 75 17826774959844187434",
                  "4340502 62 18341902844985410843",
                  "474 4 18131358500641134511",
                  "495365 180 18186522115698224936",
                  "5104073 3 18334581265469163345",
                  "633830 44 18202292385696261933",
                  "74978 22 18341056306361436246",
                  "9971528 1 17917431974107943214",
                  "9981440 41 17272834662087692362"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 39757, 10, -2 },
                  { 954, 10, -2 },
                  { 281, 10, -2 },
                  { 178, 10, -2 },
                  { 38, 10, -1 },
                  { 77, 10, -2 },
                  { -58, 10, -2 },
                  { 391, 10, -2 },
                  { -193, 10, -2 },
                  { -315, 10, -2 },
                  { 7, 10, -2 },
                  { -44, 10, -2 },
                  { -43, 10, -2 },
                  { -9, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 765733, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2456, 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 "2012.02.08"
            },
            value ivec {
              1,
              18,
              21,
              86,
              58,
              8,
              80,
              95,
              35,
              33,
              28,
              10,
              19,
              57,
              7,
              54,
              23,
              92,
              16,
              41,
              34,
              37,
              40,
              50,
              31,
              93,
              12,
              48,
              81,
              13,
              53,
              60,
              63,
              89,
              55,
              52,
              76,
              49,
              62,
              29,
              61,
              77,
              88,
              30,
              24,
              79,
              90,
              27,
              64,
              71,
              36,
              39,
              26,
              42,
              85,
              11,
              14,
              78,
              91,
              59,
              4,
              44,
              72,
              75,
              15,
              32,
              66,
              43,
              70,
              38,
              3,
              9,
              74,
              56,
              46,
              20,
              82,
              87,
              5,
              69,
              17,
              51,
              83,
              45,
              2,
              94,
              6,
              47,
              84,
              22,
              68,
              73,
              25,
              65,
              67
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "22",
          "1 -0.18",
          "10 0.05",
          "11 0.28",
          "12 0.28",
          "13 0.18",
          "14 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 0.18",
          "2 -0.18",
          "20 -0.01",
          "25 0.15",
          "3 -0.14",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "4 1.51",
          "5 -0.35",
          "6 -0.55",
          "7 -0.55",
          "8 -0.7",
          "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 { 7, 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 {
          "2",
          "1 8 acceptor",
          "6 9 13 14 17 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      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
    }
  }
}