PC-Compounds ::= {
  {
    id {
      id cid 445639
    },
    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,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54
      },
      element {
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        18,
        19,
        19,
        19
      },
      aid2 {
        20,
        54,
        20,
        4,
        5,
        21,
        22,
        8,
        23,
        24,
        11,
        25,
        26,
        7,
        9,
        27,
        28,
        10,
        29,
        30,
        12,
        31,
        32,
        13,
        33,
        34,
        14,
        35,
        36,
        15,
        37,
        38,
        16,
        39,
        40,
        17,
        41,
        42,
        18,
        43,
        44,
        19,
        45,
        46,
        17,
        47,
        48,
        20,
        49,
        50,
        51,
        52,
        53
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 16,
        ltop 12,
        lbottom 47,
        right 17,
        rtop 13,
        rbottom 48,
        parity same,
        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,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54
        },
        conformers {
          {
            x {
              { 72438, 10, -4 },
              { 61472, 10, -4 },
              { -31503, 10, -4 },
              { -44422, 10, -4 },
              { -20942, 10, -4 },
              { -12, 10, -4 },
              { 12016, 10, -4 },
              { -55251, 10, -4 },
              { -12513, 10, -4 },
              { 24597, 10, -4 },
              { -8105, 10, -4 },
              { -51402, 10, -4 },
              { -24879, 10, -4 },
              { 36695, 10, -4 },
              { 2198, 10, -4 },
              { -48401, 10, -4 },
              { -37267, 10, -4 },
              { 49376, 10, -4 },
              { 14531, 10, -4 },
              { 61374, 10, -4 },
              { -2712, 10, -3 },
              { -33866, 10, -4 },
              { -48429, 10, -4 },
              { -42198, 10, -4 },
              { -18271, 10, -4 },
              { -25439, 10, -4 },
              { 2219, 10, -4 },
              { -1945, 10, -4 },
              { 13799, 10, -4 },
              { 9826, 10, -4 },
              { -64239, 10, -4 },
              { -58056, 10, -4 },
              { -10555, 10, -4 },
              { -14527, 10, -4 },
              { 26694, 10, -4 },
              { 22904, 10, -4 },
              { -10849, 10, -4 },
              { -3395, 10, -4 },
              { -59916, 10, -4 },
              { -43225, 10, -4 },
              { -26205, 10, -4 },
              { -23101, 10, -4 },
              { 34503, 10, -4 },
              { 38442, 10, -4 },
              { 5302, 10, -4 },
              { -25, 10, -2 },
              { -56389, 10, -4 },
              { -37034, 10, -4 },
              { 47734, 10, -4 },
              { 5173, 10, -3 },
              { 19701, 10, -4 },
              { 2152, 10, -3 },
              { 11825, 10, -4 },
              { 80434, 10, -4 }
            },
            y {
              { 3284, 10, -4 },
              { -1564, 10, -4 },
              { -15706, 10, -4 },
              { -13743, 10, -4 },
              { -23907, 10, -4 },
              { 19226, 10, -4 },
              { 136, 10, -2 },
              { -6197, 10, -4 },
              { 19525, 10, -4 },
              { 1359, 10, -3 },
              { -26942, 10, -4 },
              { 788, 10, -3 },
              { 24841, 10, -4 },
              { 8265, 10, -4 },
              { -35599, 10, -4 },
              { 17249, 10, -4 },
              { 24473, 10, -4 },
              { 7868, 10, -4 },
              { -38707, 10, -4 },
              { 2564, 10, -4 },
              { -6036, 10, -4 },
              { -20763, 10, -4 },
              { -23555, 10, -4 },
              { -8479, 10, -4 },
              { -18633, 10, -4 },
              { -33435, 10, -4 },
              { 29375, 10, -4 },
              { 13077, 10, -4 },
              { 19612, 10, -4 },
              { 3378, 10, -4 },
              { -5581, 10, -4 },
              { -12134, 10, -4 },
              { 25759, 10, -4 },
              { 9403, 10, -4 },
              { 23772, 10, -4 },
              { 7391, 10, -4 },
              { -31921, 10, -4 },
              { -1744, 10, -3 },
              { 12045, 10, -4 },
              { 7258, 10, -4 },
              { 19282, 10, -4 },
              { 3526, 10, -3 },
              { -1828, 10, -4 },
              { 14521, 10, -4 },
              { -30521, 10, -4 },
              { -45038, 10, -4 },
              { 1841, 10, -3 },
              { 30866, 10, -4 },
              { 1451, 10, -4 },
              { 18, 10, -1 },
              { -29499, 10, -4 },
              { -44899, 10, -4 },
              { -44129, 10, -4 },
              { 24, 10, -4 }
            },
            z {
              { -6585, 10, -4 },
              { 12753, 10, -4 },
              { -3069, 10, -4 },
              { 4892, 10, -4 },
              { 4411, 10, -4 },
              { -4319, 10, -4 },
              { 3282, 10, -4 },
              { -2917, 10, -4 },
              { 4529, 10, -4 },
              { -5429, 10, -4 },
              { -3381, 10, -4 },
              { -7626, 10, -4 },
              { -2779, 10, -4 },
              { 2315, 10, -4 },
              { 3898, 10, -4 },
              { 3718, 10, -4 },
              { 5696, 10, -4 },
              { -6213, 10, -4 },
              { -4432, 10, -4 },
              { 1255, 10, -4 },
              { -5699, 10, -4 },
              { -12513, 10, -4 },
              { 7724, 10, -4 },
              { 14249, 10, -4 },
              { 13656, 10, -4 },
              { 7481, 10, -4 },
              { -7821, 10, -4 },
              { -13192, 10, -4 },
              { 1228, 10, -3 },
              { 6603, 10, -4 },
              { 3354, 10, -4 },
              { -11708, 10, -4 },
              { 13349, 10, -4 },
              { 8253, 10, -4 },
              { -8922, 10, -4 },
              { -14316, 10, -4 },
              { -12768, 10, -4 },
              { -62, 10, -2 },
              { -13158, 10, -4 },
              { -14845, 10, -4 },
              { -12104, 10, -4 },
              { -5721, 10, -4 },
              { 6026, 10, -4 },
              { 11159, 10, -4 },
              { 13107, 10, -4 },
              { 6907, 10, -4 },
              { 11029, 10, -4 },
              { 1451, 10, -3 },
              { -14942, 10, -4 },
              { -9668, 10, -4 },
              { -7317, 10, -4 },
              { 1278, 10, -4 },
              { -13546, 10, -4 },
              { -1931, 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 "0006CCC700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 3555, 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 { 20354, 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 {
                  "10939801 23 18264205993131333872",
                  "11200772 71 17972900312905648404",
                  "11513181 2 18058729096576158679",
                  "13402501 40 18413673521420763246",
                  "14251740 79 18343305889887535969",
                  "14251757 5 17976274743443601644",
                  "14466204 15 18411700993186262400",
                  "14647877 51 18196376909706723006",
                  "15183329 4 18333730230246674216",
                  "16719943 64 18408885169925804018",
                  "20609170 92 18043242454214117013",
                  "20721686 56 18336271163460215915",
                  "21236236 1 18411983571969847456",
                  "23559900 14 18269267036126962521",
                  "338550 245 18335145284748167198",
                  "373842 8 18336821971177341442",
                  "5085150 59 18341322336820639650",
                  "559249 180 18334574637971030873",
                  "59755656 215 18412829071179880454",
                  "6138700 20 18339078294055156679",
                  "6437827 68 18410856555761703106"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 39985, 10, -2 },
                  { 1531, 10, -2 },
                  { 441, 10, -2 },
                  { 86, 10, -2 },
                  { 2096, 10, -2 },
                  { 445, 10, -2 },
                  { -4, 10, -2 },
                  { -469, 10, -2 },
                  { 16, 10, -2 },
                  { -229, 10, -2 },
                  { -4, 10, -2 },
                  { 25, 10, -2 },
                  { -3, 10, -2 },
                  { -25, 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 { 732772, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2525, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              17,
              68,
              39,
              4,
              35,
              2,
              30,
              83,
              41,
              74,
              29,
              71,
              63,
              49,
              76,
              89,
              33,
              44,
              52,
              78,
              7,
              69,
              45,
              40,
              77,
              70,
              79,
              37,
              6,
              51,
              28,
              9,
              86,
              88,
              43,
              19,
              5,
              60,
              87,
              18,
              53,
              3,
              20,
              36,
              10,
              58,
              81,
              22,
              62,
              31,
              26,
              38,
              64,
              16,
              72,
              57,
              8,
              75,
              61,
              65,
              32,
              27,
              14,
              55,
              34,
              84,
              82,
              47,
              21,
              67,
              12,
              73,
              50,
              11,
              66,
              15,
              56,
              25,
              24,
              85,
              54,
              48,
              23,
              59,
              80,
              46,
              13,
              42
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "11",
          "1 -0.65",
          "12 0.14",
          "13 0.14",
          "16 -0.29",
          "17 -0.29",
          "18 0.06",
          "2 -0.57",
          "20 0.66",
          "47 0.15",
          "48 0.15",
          "54 0.5"
        }
      },
      {
        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 { 15, 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 {
          "4",
          "1 1 acceptor",
          "1 19 hydrophobe",
          "1 2 acceptor",
          "3 1 2 20 anion"
        }
      }
    },
    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
    }
  }
}