PC-Compounds ::= {
  {
    id {
      id cid 1153877
    },
    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,
        60,
        61,
        62,
        63,
        64,
        65,
        66
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        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,
        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,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        27,
        28,
        28,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        33,
        34,
        35,
        36,
        36,
        36
      },
      aid2 {
        17,
        20,
        25,
        28,
        26,
        28,
        11,
        17,
        48,
        18,
        19,
        20,
        8,
        9,
        22,
        29,
        10,
        29,
        12,
        13,
        37,
        14,
        38,
        39,
        15,
        40,
        41,
        16,
        42,
        43,
        16,
        44,
        45,
        46,
        47,
        18,
        49,
        50,
        21,
        51,
        52,
        22,
        23,
        24,
        53,
        54,
        25,
        55,
        27,
        56,
        26,
        27,
        57,
        58,
        59,
        30,
        31,
        32,
        34,
        60,
        35,
        61,
        34,
        35,
        36,
        62,
        63,
        64,
        65,
        66
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66
        },
        conformers {
          {
            x {
              { -15574, 10, -4 },
              { 1064, 10, -3 },
              { -47204, 10, -4 },
              { -31647, 10, -4 },
              { -351, 10, -2 },
              { -10196, 10, -4 },
              { 25067, 10, -4 },
              { 31038, 10, -4 },
              { 33195, 10, -4 },
              { 45406, 10, -4 },
              { -41363, 10, -4 },
              { -56614, 10, -4 },
              { -37129, 10, -4 },
              { -62809, 10, -4 },
              { -43357, 10, -4 },
              { -58541, 10, -4 },
              { -22648, 10, -4 },
              { -18419, 10, -4 },
              { -17204, 10, -4 },
              { 3896, 10, -4 },
              { -20746, 10, -4 },
              { 10522, 10, -4 },
              { -33014, 10, -4 },
              { -11671, 10, -4 },
              { -35821, 10, -4 },
              { -26939, 10, -4 },
              { -1476, 10, -3 },
              { -44487, 10, -4 },
              { 43776, 10, -4 },
              { 54847, 10, -4 },
              { 52601, 10, -4 },
              { 67875, 10, -4 },
              { 76408, 10, -4 },
              { 63381, 10, -4 },
              { 78655, 10, -4 },
              { 87935, 10, -4 },
              { -37846, 10, -4 },
              { -6086, 10, -3 },
              { -59436, 10, -4 },
              { -40235, 10, -4 },
              { -26209, 10, -4 },
              { -73735, 10, -4 },
              { -59968, 10, -4 },
              { -39185, 10, -4 },
              { -407, 10, -2 },
              { -6281, 10, -3 },
              { -62599, 10, -4 },
              { -39771, 10, -4 },
              { -12971, 10, -4 },
              { -27079, 10, -4 },
              { -26139, 10, -4 },
              { -1078, 10, -3 },
              { 8641, 10, -4 },
              { 6854, 10, -4 },
              { -40183, 10, -4 },
              { -2174, 10, -4 },
              { -7801, 10, -4 },
              { -52296, 10, -4 },
              { -44838, 10, -4 },
              { 42587, 10, -4 },
              { 69943, 10, -4 },
              { 61508, 10, -4 },
              { 88761, 10, -4 },
              { 85136, 10, -4 },
              { 96265, 10, -4 },
              { 91411, 10, -4 }
            },
            y {
              { 7012, 10, -4 },
              { -9149, 10, -4 },
              { -28101, 10, -4 },
              { -45416, 10, -4 },
              { 17644, 10, -4 },
              { 1432, 10, -4 },
              { 12111, 10, -4 },
              { 7634, 10, -4 },
              { 15382, 10, -4 },
              { 12957, 10, -4 },
              { 18671, 10, -4 },
              { 17711, 10, -4 },
              { 31543, 10, -4 },
              { 30218, 10, -4 },
              { 44028, 10, -4 },
              { 42883, 10, -4 },
              { 1186, 10, -3 },
              { 12705, 10, -4 },
              { -10464, 10, -4 },
              { 754, 10, -4 },
              { -2, 10, 0 },
              { 13362, 10, -4 },
              { -18759, 10, -4 },
              { -30103, 10, -4 },
              { -27753, 10, -4 },
              { -37642, 10, -4 },
              { -39083, 10, -4 },
              { -39312, 10, -4 },
              { 8344, 10, -4 },
              { 4617, 10, -4 },
              { -44, 10, -4 },
              { 5666, 10, -4 },
              { -2611, 10, -4 },
              { -366, 10, -3 },
              { 2052, 10, -4 },
              { -6487, 10, -4 },
              { 10154, 10, -4 },
              { 16295, 10, -4 },
              { 8919, 10, -4 },
              { 30953, 10, -4 },
              { 32545, 10, -4 },
              { 29369, 10, -4 },
              { 30971, 10, -4 },
              { 45627, 10, -4 },
              { 52825, 10, -4 },
              { 42834, 10, -4 },
              { 51676, 10, -4 },
              { 22018, 10, -4 },
              { 22094, 10, -4 },
              { 13072, 10, -4 },
              { -7441, 10, -4 },
              { -15573, 10, -4 },
              { 21729, 10, -4 },
              { 15827, 10, -4 },
              { -11098, 10, -4 },
              { -31154, 10, -4 },
              { -46902, 10, -4 },
              { -4686, 10, -3 },
              { -35876, 10, -4 },
              { -985, 10, -4 },
              { 927, 10, -3 },
              { -7264, 10, -4 },
              { 2928, 10, -4 },
              { -14437, 10, -4 },
              { -10297, 10, -4 },
              { 2165, 10, -4 }
            },
            z {
              { -6012, 10, -4 },
              { 22361, 10, -4 },
              { -9538, 10, -4 },
              { -15778, 10, -4 },
              { 763, 10, -4 },
              { 2056, 10, -3 },
              { 13117, 10, -4 },
              { 1982, 10, -4 },
              { 23258, 10, -4 },
              { 18655, 10, -4 },
              { -12231, 10, -4 },
              { -11084, 10, -4 },
              { -19386, 10, -4 },
              { -485, 10, -3 },
              { -13137, 10, -4 },
              { -12209, 10, -4 },
              { 2784, 10, -4 },
              { 17294, 10, -4 },
              { 25601, 10, -4 },
              { 19411, 10, -4 },
              { 14558, 10, -4 },
              { 14145, 10, -4 },
              { 7993, 10, -4 },
              { 10918, 10, -4 },
              { -2086, 10, -4 },
              { -565, 10, -3 },
              { 672, 10, -4 },
              { -18195, 10, -4 },
              { 5931, 10, -4 },
              { -2369, 10, -4 },
              { -15322, 10, -4 },
              { 2505, 10, -4 },
              { -18527, 10, -4 },
              { -23402, 10, -4 },
              { -5574, 10, -4 },
              { -27159, 10, -4 },
              { -18187, 10, -4 },
              { -21105, 10, -4 },
              { -5166, 10, -4 },
              { -29897, 10, -4 },
              { -1937, 10, -3 },
              { -5091, 10, -4 },
              { 5711, 10, -4 },
              { -312, 10, -3 },
              { -1911, 10, -3 },
              { -22314, 10, -4 },
              { -7079, 10, -4 },
              { 8648, 10, -4 },
              { 18572, 10, -4 },
              { 23988, 10, -4 },
              { 31197, 10, -4 },
              { 32886, 10, -4 },
              { 20946, 10, -4 },
              { 4149, 10, -4 },
              { 10736, 10, -4 },
              { 16088, 10, -4 },
              { -2147, 10, -4 },
              { -16716, 10, -4 },
              { -28598, 10, -4 },
              { -19448, 10, -4 },
              { 12551, 10, -4 },
              { -33483, 10, -4 },
              { -1673, 10, -4 },
              { -34156, 10, -4 },
              { -21153, 10, -4 },
              { -32891, 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 "00119B5500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 715511, 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 { 55979, 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 {
                  "10190206 1 18335404786935961815",
                  "10369192 42 18115027395011890357",
                  "10952577 141 18041569022379643124",
                  "11200772 48 18409451362373493621",
                  "11410812 94 18335417994245447660",
                  "11991303 11 18408602539823917173",
                  "12788726 201 18045471318828510331",
                  "12977781 61 17773863376202215248",
                  "1361 87 17989494026295654208",
                  "13690498 29 18337398252344472970",
                  "13757389 114 18334574612496990565",
                  "14004919 189 14117509982698069789",
                  "14294032 229 18260271824473604361",
                  "14930077 153 18041852829665513117",
                  "15131766 46 15646771210420849500",
                  "15198563 99 18264473144581724805",
                  "15444296 9 18130233756798549903",
                  "15530120 55 18117014367247132500",
                  "15629462 23 16988846077621833753",
                  "15664458 18 18334564777749688071",
                  "15803439 3 18269263574435173383",
                  "17627616 140 18339654356544850098",
                  "18603816 31 15985105236666150495",
                  "21033650 10 18260824933870629219",
                  "21223535 225 17458354065680037564",
                  "21307412 95 18130516253866355772",
                  "21772528 278 16298677113517114912",
                  "22393880 68 18342173397548856930",
                  "24771750 20 17978220562046387813",
                  "3610482 184 17821725018400859448",
                  "44880568 143 18409168853217565180",
                  "484985 159 17632309989947343923",
                  "508706 21 18338239379099080242",
                  "563151 40 18408600349728446755",
                  "6608658 132 17749096782134100797",
                  "6697151 62 17131827639281747056"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 6875, 10, -1 },
                  { 2034, 10, -2 },
                  { 564, 10, -2 },
                  { 267, 10, -2 },
                  { 4516, 10, -2 },
                  { 288, 10, -2 },
                  { -35, 10, -2 },
                  { -1027, 10, -2 },
                  { 1672, 10, -2 },
                  { -1673, 10, -2 },
                  { 327, 10, -2 },
                  { 215, 10, -2 },
                  { 21, 10, -2 },
                  { 22, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1481617, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3764, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 16, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              65,
              12,
              5,
              69,
              64,
              15,
              34,
              28,
              68,
              72,
              35,
              41,
              27,
              74,
              73,
              20,
              49,
              45,
              32,
              33,
              36,
              26,
              23,
              53,
              47,
              61,
              40,
              31,
              24,
              8,
              2,
              48,
              58,
              60,
              46,
              30,
              38,
              17,
              66,
              16,
              57,
              70,
              55,
              50,
              62,
              21,
              39,
              56,
              37,
              71,
              54,
              14,
              22,
              52,
              6,
              59,
              25,
              13,
              42,
              7,
              63,
              9,
              51,
              44,
              29,
              4,
              43,
              18,
              19,
              3,
              10,
              67,
              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 {
          "39",
          "1 -0.57",
          "10 -0.23",
          "11 0.3",
          "17 0.57",
          "18 0.36",
          "19 0.44",
          "2 -0.57",
          "20 0.57",
          "21 -0.14",
          "22 0.32",
          "23 -0.15",
          "24 -0.15",
          "25 0.08",
          "26 0.08",
          "27 -0.15",
          "28 0.56",
          "29 0.46",
          "3 -0.36",
          "30 0.05",
          "31 -0.15",
          "32 -0.15",
          "33 -0.14",
          "34 -0.15",
          "35 -0.15",
          "36 0.14",
          "4 -0.36",
          "48 0.37",
          "5 -0.73",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "6 -0.66",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "7 0.58",
          "8 -0.71",
          "9 -0.42"
        }
      },
      {
        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 { 118, 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 {
          "11",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "3 8 10 29 cation",
          "5 3 4 25 26 28 rings",
          "5 7 8 9 10 29 rings",
          "6 11 12 13 14 15 16 rings",
          "6 21 23 24 25 26 27 rings",
          "6 30 31 32 33 34 35 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      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 2
    }
  }
}