PC-Compounds ::= {
  {
    id {
      id cid 10813143
    },
    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,
        55,
        56,
        57,
        58,
        59
      },
      element {
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        32,
        32,
        33,
        33,
        34
      },
      aid2 {
        12,
        19,
        11,
        8,
        10,
        13,
        5,
        6,
        7,
        35,
        6,
        36,
        37,
        38,
        39,
        8,
        9,
        11,
        10,
        40,
        12,
        14,
        15,
        16,
        41,
        17,
        18,
        16,
        42,
        43,
        20,
        21,
        22,
        44,
        24,
        45,
        46,
        25,
        26,
        23,
        47,
        23,
        48,
        49,
        27,
        28,
        29,
        50,
        30,
        51,
        32,
        52,
        33,
        53,
        31,
        54,
        31,
        55,
        56,
        34,
        57,
        34,
        58,
        59
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59
        },
        conformers {
          {
            x {
              { 35965, 10, -4 },
              { -29217, 10, -4 },
              { -233, 10, -4 },
              { -982, 10, -3 },
              { -2493, 10, -4 },
              { -14573, 10, -4 },
              { -3297, 10, -4 },
              { -973, 10, -3 },
              { 10616, 10, -4 },
              { 12391, 10, -4 },
              { -23875, 10, -4 },
              { 23628, 10, -4 },
              { -2232, 10, -4 },
              { -33584, 10, -4 },
              { 21722, 10, -4 },
              { 8392, 10, -4 },
              { -37655, 10, -4 },
              { -38076, 10, -4 },
              { 42872, 10, -4 },
              { -32896, 10, -4 },
              { -46719, 10, -4 },
              { -47141, 10, -4 },
              { -51462, 10, -4 },
              { 52157, 10, -4 },
              { -21436, 10, -4 },
              { -39794, 10, -4 },
              { 65177, 10, -4 },
              { 47661, 10, -4 },
              { -16857, 10, -4 },
              { -35215, 10, -4 },
              { -23746, 10, -4 },
              { 7381, 10, -3 },
              { 56294, 10, -4 },
              { 69368, 10, -4 },
              { -14807, 10, -4 },
              { -3522, 10, -4 },
              { 7069, 10, -4 },
              { -23332, 10, -4 },
              { -12867, 10, -4 },
              { 18593, 10, -4 },
              { -12293, 10, -4 },
              { 30061, 10, -4 },
              { 7312, 10, -4 },
              { -35023, 10, -4 },
              { 36064, 10, -4 },
              { 48575, 10, -4 },
              { -502, 10, -2 },
              { -50883, 10, -4 },
              { -58527, 10, -4 },
              { -15938, 10, -4 },
              { -48743, 10, -4 },
              { 68736, 10, -4 },
              { 37487, 10, -4 },
              { -7923, 10, -4 },
              { -40574, 10, -4 },
              { -20177, 10, -4 },
              { 83988, 10, -4 },
              { 52833, 10, -4 },
              { 76088, 10, -4 }
            },
            y {
              { 6128, 10, -4 },
              { 9598, 10, -4 },
              { 8812, 10, -4 },
              { -26454, 10, -4 },
              { -36806, 10, -4 },
              { -29974, 10, -4 },
              { -12907, 10, -4 },
              { -1034, 10, -4 },
              { -10297, 10, -4 },
              { 3148, 10, -4 },
              { 1054, 10, -4 },
              { 11904, 10, -4 },
              { 2233, 10, -3 },
              { -7307, 10, -4 },
              { 24957, 10, -4 },
              { 30458, 10, -4 },
              { -3423, 10, -4 },
              { -18825, 10, -4 },
              { 12105, 10, -4 },
              { 8712, 10, -4 },
              { -1149, 10, -3 },
              { -26892, 10, -4 },
              { -23224, 10, -4 },
              { 1999, 10, -4 },
              { 8373, 10, -4 },
              { 20676, 10, -4 },
              { 886, 10, -4 },
              { -6161, 10, -4 },
              { 2005, 10, -3 },
              { 32353, 10, -4 },
              { 32039, 10, -4 },
              { -8506, 10, -4 },
              { -15554, 10, -4 },
              { -16726, 10, -4 },
              { -30695, 10, -4 },
              { -47186, 10, -4 },
              { -34466, 10, -4 },
              { -36208, 10, -4 },
              { -23043, 10, -4 },
              { -17387, 10, -4 },
              { 2613, 10, -3 },
              { 31815, 10, -4 },
              { 41024, 10, -4 },
              { -21596, 10, -4 },
              { 15759, 10, -4 },
              { 20759, 10, -4 },
              { -8796, 10, -4 },
              { -35994, 10, -4 },
              { -295, 10, -2 },
              { -865, 10, -4 },
              { 21093, 10, -4 },
              { 7222, 10, -4 },
              { -5354, 10, -4 },
              { 19808, 10, -4 },
              { 4169, 10, -3 },
              { 41132, 10, -4 },
              { -9425, 10, -4 },
              { -21961, 10, -4 },
              { -24042, 10, -4 }
            },
            z {
              { -1215, 10, -3 },
              { -21378, 10, -4 },
              { -14445, 10, -4 },
              { -7823, 10, -4 },
              { 341, 10, -4 },
              { 605, 10, -3 },
              { -1023, 10, -3 },
              { -12923, 10, -4 },
              { -10083, 10, -4 },
              { -12696, 10, -4 },
              { -14026, 10, -4 },
              { -13915, 10, -4 },
              { -1727, 10, -3 },
              { -6284, 10, -4 },
              { -16631, 10, -4 },
              { -18395, 10, -4 },
              { 6261, 10, -4 },
              { -12347, 10, -4 },
              { -1324, 10, -4 },
              { 12608, 10, -4 },
              { 13142, 10, -4 },
              { -5467, 10, -4 },
              { 7278, 10, -4 },
              { 4741, 10, -4 },
              { 20528, 10, -4 },
              { 10766, 10, -4 },
              { -12, 10, -4 },
              { 15062, 10, -4 },
              { 26633, 10, -4 },
              { 16869, 10, -4 },
              { 24802, 10, -4 },
              { 5629, 10, -4 },
              { 20704, 10, -4 },
              { 15986, 10, -4 },
              { -16468, 10, -4 },
              { -2609, 10, -4 },
              { 4849, 10, -4 },
              { 7278, 10, -4 },
              { 14186, 10, -4 },
              { -8317, 10, -4 },
              { -18381, 10, -4 },
              { -17694, 10, -4 },
              { -20518, 10, -4 },
              { -22392, 10, -4 },
              { 6509, 10, -4 },
              { -4941, 10, -4 },
              { 23087, 10, -4 },
              { -10061, 10, -4 },
              { 12629, 10, -4 },
              { 22088, 10, -4 },
              { 4604, 10, -4 },
              { -8089, 10, -4 },
              { 18791, 10, -4 },
              { 32804, 10, -4 },
              { 1544, 10, -3 },
              { 29549, 10, -4 },
              { 1953, 10, -4 },
              { 28762, 10, -4 },
              { 20375, 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 "00A4FED700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 114601, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 40697, 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 {
                  "10319926 262 17846226514424310508",
                  "12128747 34 17130723669451342414",
                  "12166972 35 18264202680835666801",
                  "12422481 6 18194688068836664028",
                  "12596602 18 18411980299821933896",
                  "12655364 131 17979903922079019738",
                  "12788726 201 17984447358023829077",
                  "131258 38 17328020387526353919",
                  "13165053 137 17898269633250504507",
                  "14068700 675 18341043142249783127",
                  "14705955 166 17775284959058805152",
                  "14784336 7 18124583447514920647",
                  "14950920 106 18342733044514444616",
                  "16067690 210 17846486046555641984",
                  "16112460 7 18336267929497177568",
                  "17349148 13 18341059625970112678",
                  "17818456 19 18269842084934080566",
                  "19315092 285 18118686749717297423",
                  "20642791 105 18413112775487379409",
                  "22223350 30 17836081548042157347",
                  "23522609 53 18116741589637763732",
                  "23559900 14 14924227195661522253",
                  "24893992 56 18199473337564288299",
                  "2838139 119 13542466436985320490",
                  "3493558 16 17271174116109992434",
                  "392239 28 18059303166067344883",
                  "4366758 6 18124591990774747177",
                  "4616759 239 18196919184525865024",
                  "484985 159 18114453466578371373",
                  "513202 73 17678172686358733258",
                  "5171179 24 17257374042199494831",
                  "56638632 33 18051413169648172033",
                  "6201320 77 15865776206002672096"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 68298, 10, -2 },
                  { 1407, 10, -2 },
                  { 399, 10, -2 },
                  { 25, 10, -1 },
                  { 2682, 10, -2 },
                  { 12, 10, -2 },
                  { 58, 10, -2 },
                  { -598, 10, -2 },
                  { 77, 10, -1 },
                  { -395, 10, -2 },
                  { 71, 10, -2 },
                  { -34, 10, -2 },
                  { 173, 10, -2 },
                  { -362, 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 { 1532657, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3596, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              86,
              62,
              93,
              71,
              2,
              7,
              82,
              29,
              99,
              85,
              68,
              97,
              54,
              55,
              102,
              28,
              64,
              24,
              67,
              25,
              89,
              95,
              94,
              84,
              31,
              59,
              37,
              36,
              35,
              75,
              30,
              98,
              13,
              63,
              34,
              18,
              45,
              49,
              80,
              61,
              51,
              14,
              16,
              27,
              48,
              74,
              91,
              77,
              87,
              42,
              50,
              10,
              52,
              17,
              41,
              33,
              5,
              72,
              53,
              92,
              65,
              57,
              79,
              32,
              66,
              26,
              70,
              58,
              73,
              12,
              96,
              88,
              21,
              38,
              15,
              90,
              81,
              20,
              100,
              60,
              46,
              19,
              47,
              78,
              22,
              23,
              3,
              69,
              4,
              83,
              9,
              8,
              101,
              76,
              56,
              11,
              43,
              39,
              40,
              6,
              44
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "55",
          "1 -0.36",
          "10 -0.2",
          "11 0.57",
          "12 0.12",
          "13 -0.18",
          "14 0.09",
          "15 -0.15",
          "16 -0.15",
          "18 -0.15",
          "19 0.42",
          "2 -0.57",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.14",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 0.33",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 0.1",
          "36 0.1",
          "37 0.1",
          "38 0.1",
          "39 0.1",
          "4 -0.01",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.2",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.2",
          "7 -0.09",
          "8 -0.24",
          "9 -0.15"
        }
      },
      {
        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 { 76, 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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 cation",
          "5 3 7 8 9 10 rings",
          "6 14 17 18 21 22 23 rings",
          "6 20 25 26 29 30 31 rings",
          "6 24 27 28 32 33 34 rings",
          "6 3 10 12 13 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      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 1
    }
  }
}