PC-Compounds ::= {
  {
    id {
      id cid 10522624
    },
    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
      },
      isotope {
        {
          aid 20,
          value 14
        }
      }
    },
    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,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        20
      },
      aid2 {
        13,
        19,
        20,
        5,
        6,
        7,
        8,
        10,
        11,
        12,
        10,
        13,
        14,
        20,
        17,
        21,
        22,
        18,
        23,
        24,
        15,
        16,
        25,
        19,
        26,
        19,
        27,
        28,
        29,
        30,
        31,
        32,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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 {
              { -10987, 10, -4 },
              { -58448, 10, -4 },
              { -10352, 10, -4 },
              { 22423, 10, -4 },
              { 6711, 10, -4 },
              { 28937, 10, -4 },
              { 2751, 10, -3 },
              { 25423, 10, -4 },
              { -16171, 10, -4 },
              { -2383, 10, -4 },
              { 26552, 10, -4 },
              { 41369, 10, -4 },
              { -20842, 10, -4 },
              { -24303, 10, -4 },
              { -33964, 10, -4 },
              { -37427, 10, -4 },
              { 3357, 10, -3 },
              { 43732, 10, -4 },
              { -42255, 10, -4 },
              { 904, 10, -4 },
              { 15796, 10, -4 },
              { 30319, 10, -4 },
              { 44707, 10, -4 },
              { 46944, 10, -4 },
              { -20683, 10, -4 },
              { -37757, 10, -4 },
              { -43774, 10, -4 },
              { 31901, 10, -4 },
              { 44345, 10, -4 },
              { 2996, 10, -3 },
              { 54349, 10, -4 },
              { 40263, 10, -4 },
              { 38086, 10, -4 },
              { 10806, 10, -4 }
            },
            y {
              { -2171, 10, -4 },
              { 1174, 10, -3 },
              { -32724, 10, -4 },
              { 209, 10, -4 },
              { 2934, 10, -4 },
              { 15028, 10, -4 },
              { -6713, 10, -4 },
              { -7497, 10, -4 },
              { -2343, 10, -4 },
              { -6978, 10, -4 },
              { 22914, 10, -4 },
              { -9232, 10, -4 },
              { 52, 10, -4 },
              { -476, 10, -4 },
              { 4424, 10, -4 },
              { 3896, 10, -4 },
              { 36233, 10, -4 },
              { -15684, 10, -4 },
              { 6346, 10, -4 },
              { -19959, 10, -4 },
              { 24543, 10, -4 },
              { 17804, 10, -4 },
              { -15913, 10, -4 },
              { 153, 10, -4 },
              { -2332, 10, -4 },
              { 6342, 10, -4 },
              { 5352, 10, -4 },
              { 42605, 10, -4 },
              { 34776, 10, -4 },
              { 41448, 10, -4 },
              { -1782, 10, -3 },
              { -9131, 10, -4 },
              { -25029, 10, -4 },
              { -23914, 10, -4 }
            },
            z {
              { 24493, 10, -4 },
              { 3426, 10, -4 },
              { -3128, 10, -4 },
              { -9189, 10, -4 },
              { -6389, 10, -4 },
              { -8498, 10, -4 },
              { 4548, 10, -4 },
              { -21731, 10, -4 },
              { -2367, 10, -4 },
              { -4839, 10, -4 },
              { 303, 10, -3 },
              { 6096, 10, -4 },
              { 10459, 10, -4 },
              { -13446, 10, -4 },
              { 12262, 10, -4 },
              { -11643, 10, -4 },
              { 143, 10, -3 },
              { 19586, 10, -4 },
              { 1211, 10, -4 },
              { -531, 10, -3 },
              { 4203, 10, -4 },
              { 11936, 10, -4 },
              { -1906, 10, -4 },
              { 5378, 10, -4 },
              { -23527, 10, -4 },
              { 22277, 10, -4 },
              { -20347, 10, -4 },
              { 10159, 10, -4 },
              { 128, 10, -4 },
              { -7496, 10, -4 },
              { 21092, 10, -4 },
              { 27645, 10, -4 },
              { 20431, 10, -4 },
              { -6999, 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 "00A0900000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 358427, 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 18339070485414345734",
                  "12592029 89 18262238811746566635",
                  "12616971 3 18343578534712120773",
                  "12633257 1 18412255143247501526",
                  "13140716 1 18335699485436747674",
                  "13533116 47 17894631426762082209",
                  "13583140 156 18042131006006762834",
                  "14178342 30 17461444921186966826",
                  "14466204 15 18121490263649932784",
                  "15295992 7 18113339708348616329",
                  "15342168 16 18339931531762801893",
                  "17349148 13 17917989477689664894",
                  "17804303 29 15430323473132830251",
                  "17980427 23 17702077310218162360",
                  "18186145 218 18342181059321918589",
                  "192875 21 18130791122650563640",
                  "20715895 44 18199464373044401537",
                  "21033648 29 17022888052428399989",
                  "23402539 116 15984520253044943791",
                  "23558518 356 17974290125145701062",
                  "23559900 14 17489597740101005398",
                  "345986 75 17826774959844187434",
                  "4340502 62 18342184319962121459",
                  "474 4 18131358500641134503",
                  "495365 180 18186522115698224936",
                  "5104073 3 18334581265469143857",
                  "633830 44 18202292385696261925",
                  "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 { 765748, 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,
              54,
              7,
              16,
              41,
              23,
              93,
              40,
              50,
              55,
              12,
              37,
              24,
              91,
              81,
              63,
              60,
              48,
              31,
              53,
              13,
              89,
              34,
              79,
              78,
              30,
              76,
              85,
              49,
              29,
              27,
              61,
              90,
              88,
              42,
              62,
              52,
              71,
              11,
              36,
              14,
              15,
              64,
              92,
              26,
              77,
              59,
              4,
              32,
              39,
              72,
              44,
              75,
              43,
              70,
              66,
              38,
              3,
              9,
              74,
              56,
              87,
              20,
              46,
              82,
              17,
              69,
              83,
              2,
              51,
              45,
              5,
              94,
              6,
              47,
              84,
              25,
              68,
              22,
              73,
              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",
          "15 -0.15",
          "16 -0.15",
          "19 0.18",
          "2 -0.18",
          "20 -0.01",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "3 -0.14",
          "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 15 16 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 1,
      covalent-unit 1,
      tautomers 1
    }
  }
}