PC-Compounds ::= {
  {
    id {
      id cid 650985
    },
    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
      },
      element {
        o,
        n,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        21,
        22,
        22,
        22
      },
      aid2 {
        20,
        22,
        7,
        8,
        27,
        5,
        7,
        13,
        12,
        13,
        21,
        13,
        21,
        10,
        9,
        23,
        24,
        11,
        25,
        26,
        12,
        14,
        15,
        16,
        17,
        28,
        29,
        30,
        18,
        31,
        19,
        32,
        33,
        34,
        35,
        20,
        36,
        20,
        37,
        38,
        39,
        40,
        41
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { -66372, 10, -4 },
              { 10089, 10, -4 },
              { 32991, 10, -4 },
              { 46433, 10, -4 },
              { 34592, 10, -4 },
              { 54378, 10, -4 },
              { 21339, 10, -4 },
              { -3082, 10, -4 },
              { -13553, 10, -4 },
              { 22048, 10, -4 },
              { -27682, 10, -4 },
              { 35717, 10, -4 },
              { 45237, 10, -4 },
              { 10694, 10, -4 },
              { -34819, 10, -4 },
              { -33262, 10, -4 },
              { 37217, 10, -4 },
              { -47878, 10, -4 },
              { -46321, 10, -4 },
              { -5363, 10, -3 },
              { 475, 10, -2 },
              { -71637, 10, -4 },
              { -4093, 10, -4 },
              { -5601, 10, -4 },
              { -11513, 10, -4 },
              { -12668, 10, -4 },
              { 11191, 10, -4 },
              { 5498, 10, -4 },
              { 3802, 10, -4 },
              { 14002, 10, -4 },
              { -30418, 10, -4 },
              { -2763, 10, -3 },
              { 35609, 10, -4 },
              { 30188, 10, -4 },
              { 47339, 10, -4 },
              { -5352, 10, -3 },
              { -50169, 10, -4 },
              { 52029, 10, -4 },
              { -72304, 10, -4 },
              { -6602, 10, -3 },
              { -81856, 10, -4 }
            },
            y {
              { 5866, 10, -4 },
              { -8118, 10, -4 },
              { -8046, 10, -4 },
              { 11592, 10, -4 },
              { -21544, 10, -4 },
              { -11167, 10, -4 },
              { -719, 10, -4 },
              { -2641, 10, -4 },
              { -13734, 10, -4 },
              { 12772, 10, -4 },
              { -8488, 10, -4 },
              { 18505, 10, -4 },
              { -1934, 10, -4 },
              { 22168, 10, -4 },
              { -6368, 10, -4 },
              { -5889, 10, -4 },
              { 33567, 10, -4 },
              { -1523, 10, -4 },
              { -1043, 10, -4 },
              { 1141, 10, -4 },
              { -22775, 10, -4 },
              { 8377, 10, -4 },
              { 34, 10, -2 },
              { 331, 10, -3 },
              { -20104, 10, -4 },
              { -20431, 10, -4 },
              { -18207, 10, -4 },
              { 19678, 10, -4 },
              { 22759, 10, -4 },
              { 32431, 10, -4 },
              { -8393, 10, -4 },
              { -7543, 10, -4 },
              { 37563, 10, -4 },
              { 38032, 10, -4 },
              { 36315, 10, -4 },
              { 163, 10, -4 },
              { 817, 10, -4 },
              { -32506, 10, -4 },
              { -819, 10, -4 },
              { 16235, 10, -4 },
              { 12085, 10, -4 }
            },
            z {
              { -147, 10, -4 },
              { 4955, 10, -4 },
              { -213, 10, -4 },
              { -295, 10, -3 },
              { -781, 10, -4 },
              { -5077, 10, -4 },
              { 2529, 10, -4 },
              { 3768, 10, -4 },
              { 2871, 10, -4 },
              { 2572, 10, -4 },
              { 2062, 10, -4 },
              { -426, 10, -4 },
              { -2882, 10, -4 },
              { 527, 10, -3 },
              { 1375, 10, -3 },
              { -10354, 10, -4 },
              { -55, 10, -3 },
              { 13003, 10, -4 },
              { -11103, 10, -4 },
              { 576, 10, -4 },
              { -3703, 10, -4 },
              { -13169, 10, -4 },
              { -531, 10, -3 },
              { 12583, 10, -4 },
              { -5844, 10, -4 },
              { 11536, 10, -4 },
              { 5304, 10, -4 },
              { 14546, 10, -4 },
              { -3189, 10, -4 },
              { 7031, 10, -4 },
              { 23472, 10, -4 },
              { -19496, 10, -4 },
              { 95, 10, -2 },
              { -7635, 10, -4 },
              { -3697, 10, -4 },
              { 22135, 10, -4 },
              { -21072, 10, -4 },
              { -4869, 10, -4 },
              { -19082, 10, -4 },
              { -18333, 10, -4 },
              { -11864, 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 "0009EEE90000000B"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 721474, 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 { 40739, 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 {
                  "10411042 1 18122908621625003662",
                  "10763959 59 18259984868823224685",
                  "12166972 35 17704067400515765377",
                  "12236239 1 17703791418607027355",
                  "12403259 415 18040439918996129755",
                  "13167372 99 18200601298226881361",
                  "13533116 47 18201719556764256048",
                  "13878862 14 18338498820466216973",
                  "14933364 13 18334859420631241383",
                  "15081414 286 18261397805294131572",
                  "15183329 4 18201440264000027917",
                  "15475509 35 13973418890037382836",
                  "17844677 252 18409738361057734089",
                  "18335252 114 18341601591710715053",
                  "19489759 90 15195568979375727067",
                  "20511986 3 17703214217772613860",
                  "20612939 158 18413110575662010864",
                  "20645477 70 18412832399737492394",
                  "21033648 29 17822006549344020161",
                  "21033650 10 15481577271938379971",
                  "21279426 13 18335979749438513469",
                  "21478907 32 18123473783137779802",
                  "221357 26 18409443657339425181",
                  "2215653 11 18408039594102341471",
                  "22224240 67 9150877366098042958",
                  "22289505 5 18410573994042397412",
                  "23559900 14 18411982498839823586",
                  "2838139 119 18339642236251934061",
                  "29717793 49 17775570823022671222",
                  "300161 21 17988921201790530298",
                  "3004659 81 18060701676080551910",
                  "3014965 18 18337106770189330255",
                  "345986 75 18129092325909845122",
                  "4073 2 18041283282489454778",
                  "5104073 3 18262800790710007322",
                  "543358 83 18342461473811010778",
                  "5758199 1 11025810803466886110",
                  "57724786 102 18335991947198485177",
                  "58902169 19 18131057235246590829",
                  "59682541 52 18341603790301090231",
                  "633830 44 18187919629384664067",
                  "90127 26 18040436616028960089",
                  "9658208 31 17240772812411044355",
                  "9971528 1 18201996634132045864"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 42198, 10, -2 },
                  { 1647, 10, -2 },
                  { 241, 10, -2 },
                  { 103, 10, -2 },
                  { 1727, 10, -2 },
                  { 13, 10, -1 },
                  { -2, 10, -2 },
                  { 114, 10, -2 },
                  { 401, 10, -2 },
                  { -493, 10, -2 },
                  { 7, 10, -2 },
                  { 16, 10, -1 },
                  { -3, 10, -2 },
                  { 88, 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 { 904638, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2332, 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 {
              11,
              27,
              1,
              19,
              16,
              4,
              9,
              22,
              21,
              24,
              23,
              18,
              7,
              8,
              12,
              15,
              26,
              13,
              10,
              20,
              5,
              3,
              2,
              14,
              6,
              17,
              28,
              25
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "28",
          "1 -0.36",
          "10 -0.12",
          "11 -0.14",
          "12 0.37",
          "13 0.31",
          "14 0.14",
          "15 -0.15",
          "16 -0.15",
          "17 0.06",
          "18 -0.15",
          "19 -0.15",
          "2 -0.87",
          "20 0.08",
          "21 0.37",
          "22 0.28",
          "27 0.4",
          "3 0.6",
          "31 0.15",
          "32 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "4 -0.58",
          "5 -0.71",
          "6 -0.57",
          "7 0.07",
          "8 0.37",
          "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 { 5, 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 {
          "8",
          "1 1 acceptor",
          "1 2 cation",
          "1 2 donor",
          "1 4 acceptor",
          "4 3 4 6 13 cation",
          "5 3 5 6 13 21 rings",
          "6 11 15 16 18 19 20 rings",
          "6 3 4 7 10 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 8
    }
  }
}