PC-Compounds ::= {
  {
    id {
      id cid 60194076
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24
      },
      aid2 {
        11,
        13,
        19,
        22,
        20,
        23,
        21,
        24,
        8,
        11,
        13,
        8,
        9,
        25,
        26,
        27,
        28,
        10,
        29,
        30,
        12,
        31,
        12,
        32,
        15,
        16,
        17,
        18,
        16,
        33,
        34,
        20,
        35,
        19,
        36,
        21,
        21,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 15,
        ltop 13,
        lbottom 33,
        right 16,
        rtop 34,
        rbottom 14,
        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,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45
        },
        conformers {
          {
            x {
              { -27349, 10, -4 },
              { -2484, 10, -3 },
              { 28601, 10, -4 },
              { 47586, 10, -4 },
              { 50851, 10, -4 },
              { -3621, 10, -3 },
              { -53591, 10, -4 },
              { -49138, 10, -4 },
              { -51588, 10, -4 },
              { -54492, 10, -4 },
              { -36038, 10, -4 },
              { -47759, 10, -4 },
              { -24849, 10, -4 },
              { 1278, 10, -3 },
              { -12014, 10, -4 },
              { -727, 10, -4 },
              { 23962, 10, -4 },
              { 14386, 10, -4 },
              { 27172, 10, -4 },
              { 36749, 10, -4 },
              { 38353, 10, -4 },
              { 28639, 10, -4 },
              { 52104, 10, -4 },
              { 57412, 10, -4 },
              { -64161, 10, -4 },
              { -48045, 10, -4 },
              { -48546, 10, -4 },
              { -56641, 10, -4 },
              { -5799, 10, -3 },
              { -41295, 10, -4 },
              { -626, 10, -2 },
              { -50252, 10, -4 },
              { -12374, 10, -4 },
              { -1056, 10, -4 },
              { 22825, 10, -4 },
              { 5929, 10, -4 },
              { 29942, 10, -4 },
              { 19124, 10, -4 },
              { 36927, 10, -4 },
              { 60837, 10, -4 },
              { 55032, 10, -4 },
              { 44304, 10, -4 },
              { 67236, 10, -4 },
              { 58811, 10, -4 },
              { 51696, 10, -4 }
            },
            y {
              { 1037, 10, -3 },
              { -26227, 10, -4 },
              { 25509, 10, -4 },
              { -18374, 10, -4 },
              { 9023, 10, -4 },
              { -5908, 10, -4 },
              { -6259, 10, -4 },
              { -11575, 10, -4 },
              { 8799, 10, -4 },
              { 16717, 10, -4 },
              { 6643, 10, -4 },
              { 15682, 10, -4 },
              { -13932, 10, -4 },
              { -7251, 10, -4 },
              { -6856, 10, -4 },
              { -13026, 10, -4 },
              { -15587, 10, -4 },
              { 6551, 10, -4 },
              { 12016, 10, -4 },
              { -10124, 10, -4 },
              { 3679, 10, -4 },
              { 30873, 10, -4 },
              { -23349, 10, -4 },
              { 12608, 10, -4 },
              { -8808, 10, -4 },
              { -11419, 10, -4 },
              { -22505, 10, -4 },
              { -9226, 10, -4 },
              { 1233, 10, -3 },
              { 10854, 10, -4 },
              { 23934, 10, -4 },
              { 22251, 10, -4 },
              { 3065, 10, -4 },
              { -23041, 10, -4 },
              { -26365, 10, -4 },
              { 13373, 10, -4 },
              { 41706, 10, -4 },
              { 28806, 10, -4 },
              { 26721, 10, -4 },
              { -29689, 10, -4 },
              { -15105, 10, -4 },
              { -29373, 10, -4 },
              { 16706, 10, -4 },
              { 3815, 10, -4 },
              { 20251, 10, -4 }
            },
            z {
              { 18134, 10, -4 },
              { 752, 10, -4 },
              { -1516, 10, -4 },
              { 1174, 10, -4 },
              { -126, 10, -3 },
              { 374, 10, -3 },
              { -14009, 10, -4 },
              { -374, 10, -4 },
              { -15792, 10, -4 },
              { -3416, 10, -4 },
              { 10232, 10, -4 },
              { 8129, 10, -4 },
              { 1376, 10, -4 },
              { 2008, 10, -4 },
              { -541, 10, -4 },
              { 318, 10, -3 },
              { 2136, 10, -4 },
              { 78, 10, -3 },
              { -319, 10, -4 },
              { 1036, 10, -4 },
              { -19, 10, -3 },
              { -14734, 10, -4 },
              { -11407, 10, -4 },
              { 10881, 10, -4 },
              { -15465, 10, -4 },
              { -21947, 10, -4 },
              { -862, 10, -4 },
              { 7276, 10, -4 },
              { -23964, 10, -4 },
              { -19006, 10, -4 },
              { -4008, 10, -4 },
              { 16409, 10, -4 },
              { -4867, 10, -4 },
              { 7416, 10, -4 },
              { 3086, 10, -4 },
              { 844, 10, -4 },
              { -1403, 10, -3 },
              { -19735, 10, -4 },
              { -20556, 10, -4 },
              { -9648, 10, -4 },
              { -17986, 10, -4 },
              { -16171, 10, -4 },
              { 8382, 10, -4 },
              { 17248, 10, -4 },
              { 1624, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "03967D1C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1052847, 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 { 35533, 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 {
                  "10763959 59 18113617854715344173",
                  "10906281 52 18041572463729283168",
                  "11089746 13 18334007268227080707",
                  "12107183 9 18124036723789266490",
                  "12166972 35 18343301457344253249",
                  "12236239 1 18131630071676552423",
                  "12616971 3 18272662229438281633",
                  "14790565 3 17903085765649293340",
                  "15183329 4 18411136887913337126",
                  "15196674 1 18413110549960740003",
                  "17349148 13 17703797998117090715",
                  "17844677 252 18335710472184786339",
                  "20511986 3 18270946999261079579",
                  "21033648 144 18410005555062503149",
                  "21033648 29 17458621177821594117",
                  "21033650 10 16414383115743190352",
                  "21503847 285 18113622287321864744",
                  "21709351 56 18410854330979382015",
                  "22289505 5 18410012144069797260",
                  "23402539 116 17846213315979338059",
                  "23559900 14 18342454833311828882",
                  "29717793 49 17846779559808925574",
                  "3545911 37 18340206387788343971",
                  "4214541 1 18411139138840132131",
                  "474 4 18188209913449730946",
                  "5104073 3 18409451383837937355",
                  "543358 83 18407761430629837970",
                  "57724786 102 17968393298389192229",
                  "6328613 192 18334868220855863396",
                  "633830 44 17967530220188947770",
                  "90127 26 17821733848974770345",
                  "9971528 1 18411140221466984384",
                  "9981440 41 17546442744855611904"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 45958, 10, -2 },
                  { 152, 10, -1 },
                  { 276, 10, -2 },
                  { 12, 10, -1 },
                  { 301, 10, -2 },
                  { 65, 10, -2 },
                  { 14, 10, -2 },
                  { 196, 10, -2 },
                  { 196, 10, -2 },
                  { -219, 10, -2 },
                  { 68, 10, -2 },
                  { 75, 10, -2 },
                  { 44, 10, -2 },
                  { -1, 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 { 95957, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2601, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              41,
              45,
              34,
              8,
              47,
              21,
              54,
              19,
              44,
              13,
              14,
              38,
              5,
              46,
              37,
              26,
              53,
              24,
              22,
              9,
              10,
              50,
              43,
              49,
              20,
              32,
              33,
              15,
              36,
              16,
              29,
              30,
              25,
              17,
              23,
              51,
              7,
              28,
              27,
              39,
              3,
              42,
              52,
              40,
              48,
              12,
              4,
              6,
              18,
              35,
              2,
              31,
              11
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "29",
          "1 -0.57",
          "10 -0.29",
          "11 0.62",
          "12 -0.14",
          "13 0.62",
          "14 0.03",
          "15 -0.14",
          "16 -0.18",
          "17 -0.15",
          "18 -0.15",
          "19 0.08",
          "2 -0.57",
          "20 0.08",
          "21 0.08",
          "22 0.28",
          "23 0.28",
          "24 0.28",
          "3 -0.36",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "4 -0.36",
          "5 -0.36",
          "6 -0.42",
          "8 0.3",
          "9 0.14"
        }
      },
      {
        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 { 68, 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 {
          "7",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "6 14 17 18 19 20 21 rings",
          "7 6 7 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}