PC-Compounds ::= {
  {
    id {
      id cid 5284499
    },
    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
      },
      element {
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        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,
        19,
        19,
        19
      },
      aid2 {
        18,
        55,
        3,
        6,
        20,
        21,
        7,
        22,
        23,
        5,
        8,
        24,
        25,
        9,
        26,
        27,
        10,
        28,
        29,
        12,
        32,
        33,
        11,
        30,
        31,
        13,
        34,
        35,
        14,
        36,
        37,
        15,
        38,
        39,
        16,
        40,
        41,
        17,
        42,
        43,
        18,
        44,
        45,
        19,
        46,
        47,
        17,
        48,
        49,
        50,
        51,
        52,
        53,
        54
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 16,
        ltop 12,
        lbottom 48,
        right 17,
        rtop 13,
        rbottom 49,
        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,
          55
        },
        conformers {
          {
            x {
              { 63765, 10, -4 },
              { 4313, 10, -4 },
              { -9712, 10, -4 },
              { -15696, 10, -4 },
              { -2783, 10, -3 },
              { 1536, 10, -3 },
              { -20776, 10, -4 },
              { -322, 10, -3 },
              { -32527, 10, -4 },
              { 2957, 10, -3 },
              { 9133, 10, -4 },
              { -35023, 10, -4 },
              { -45128, 10, -4 },
              { 40223, 10, -4 },
              { 21739, 10, -4 },
              { -39044, 10, -4 },
              { -43548, 10, -4 },
              { 54284, 10, -4 },
              { 34119, 10, -4 },
              { 6313, 10, -4 },
              { 4687, 10, -4 },
              { -11375, 10, -4 },
              { -10167, 10, -4 },
              { -18183, 10, -4 },
              { -13465, 10, -4 },
              { -36067, 10, -4 },
              { -25408, 10, -4 },
              { 1306, 10, -3 },
              { 1508, 10, -3 },
              { -5109, 10, -4 },
              { -1035, 10, -4 },
              { -18919, 10, -4 },
              { -20101, 10, -4 },
              { -34529, 10, -4 },
              { -24499, 10, -4 },
              { 31764, 10, -4 },
              { 30069, 10, -4 },
              { 7113, 10, -4 },
              { 10974, 10, -4 },
              { -41964, 10, -4 },
              { -35802, 10, -4 },
              { -53309, 10, -4 },
              { -48515, 10, -4 },
              { 39777, 10, -4 },
              { 38186, 10, -4 },
              { 23663, 10, -4 },
              { 20034, 10, -4 },
              { -38283, 10, -4 },
              { -46138, 10, -4 },
              { 56687, 10, -4 },
              { 55182, 10, -4 },
              { 32702, 10, -4 },
              { 36354, 10, -4 },
              { 42792, 10, -4 },
              { 72547, 10, -4 }
            },
            y {
              { -5281, 10, -4 },
              { -24396, 10, -4 },
              { -18262, 10, -4 },
              { 30931, 10, -4 },
              { 2221, 10, -3 },
              { -14492, 10, -4 },
              { -2844, 10, -3 },
              { 22798, 10, -4 },
              { 13551, 10, -4 },
              { -20192, 10, -4 },
              { 31472, 10, -4 },
              { -22809, 10, -4 },
              { 5207, 10, -4 },
              { -9617, 10, -4 },
              { 23314, 10, -4 },
              { -17404, 10, -4 },
              { -4938, 10, -4 },
              { -15497, 10, -4 },
              { 31846, 10, -4 },
              { -28315, 10, -4 },
              { -32939, 10, -4 },
              { -13771, 10, -4 },
              { -10172, 10, -4 },
              { 37715, 10, -4 },
              { 37215, 10, -4 },
              { 28738, 10, -4 },
              { 15835, 10, -4 },
              { -10236, 10, -4 },
              { -6167, 10, -4 },
              { 16851, 10, -4 },
              { 15732, 10, -4 },
              { -32852, 10, -4 },
              { -36683, 10, -4 },
              { 20135, 10, -4 },
              { 6846, 10, -4 },
              { -24852, 10, -4 },
              { -28143, 10, -4 },
              { 38226, 10, -4 },
              { 37797, 10, -4 },
              { -30912, 10, -4 },
              { -15482, 10, -4 },
              { 11942, 10, -4 },
              { 605, 10, -4 },
              { -1616, 10, -4 },
              { -4834, 10, -4 },
              { 16528, 10, -4 },
              { 17102, 10, -4 },
              { -24117, 10, -4 },
              { -1874, 10, -4 },
              { -19939, 10, -4 },
              { -23206, 10, -4 },
              { 3856, 10, -3 },
              { 37923, 10, -4 },
              { 25494, 10, -4 },
              { -9456, 10, -4 }
            },
            z {
              { -6173, 10, -4 },
              { 3861, 10, -4 },
              { 3485, 10, -4 },
              { -4068, 10, -4 },
              { -7355, 10, -4 },
              { 5, 10, -4 },
              { 6514, 10, -4 },
              { -411, 10, -4 },
              { 4388, 10, -4 },
              { -323, 10, -4 },
              { 2172, 10, -4 },
              { 6368, 10, -4 },
              { 187, 10, -3 },
              { -3339, 10, -4 },
              { 5154, 10, -4 },
              { -7048, 10, -4 },
              { -9098, 10, -4 },
              { -3446, 10, -4 },
              { 7444, 10, -4 },
              { 13907, 10, -4 },
              { -3009, 10, -4 },
              { -6374, 10, -4 },
              { 1086, 10, -3 },
              { 4181, 10, -4 },
              { -12775, 10, -4 },
              { -10492, 10, -4 },
              { -1594, 10, -3 },
              { -9844, 10, -4 },
              { 7133, 10, -4 },
              { 8592, 10, -4 },
              { -8512, 10, -4 },
              { 1639, 10, -3 },
              { -706, 10, -4 },
              { 1294, 10, -3 },
              { 7532, 10, -4 },
              { 9362, 10, -4 },
              { -786, 10, -3 },
              { 10577, 10, -4 },
              { -66, 10, -2 },
              { 8921, 10, -4 },
              { 14436, 10, -4 },
              { -1005, 10, -4 },
              { 11212, 10, -4 },
              { 4146, 10, -4 },
              { -12998, 10, -4 },
              { -3232, 10, -4 },
              { 14022, 10, -4 },
              { -15565, 10, -4 },
              { -19196, 10, -4 },
              { 6268, 10, -4 },
              { -11167, 10, -4 },
              { 15971, 10, -4 },
              { -1381, 10, -4 },
              { 9498, 10, -4 },
              { -6146, 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 "0050A29300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 3553, 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 { 15223, 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 {
                  "108634 29 18268157474570495910",
                  "12038231 1 18409726274977636649",
                  "13402501 40 18411136922230533064",
                  "14251757 5 18335424534631384738",
                  "14647877 51 18340485668559077256",
                  "14765038 42 18055652624001540625",
                  "14790565 3 17332248593544951281",
                  "14931854 50 18264198124366074431",
                  "15006816 218 18122060077182210321",
                  "18336668 15 18041005020464422532",
                  "20721686 56 18264489653655645603",
                  "20765182 40 18337101260257992578",
                  "21141583 151 18124035632978284007",
                  "21344244 246 17980464983164976183",
                  "23559900 14 18339353158196704897",
                  "3014063 31 18410856607412067492",
                  "5047190 48 17258208004922661984",
                  "57527585 103 17243585484073317195",
                  "59567204 34 18409452462586553084"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 38514, 10, -2 },
                  { 1109, 10, -2 },
                  { 504, 10, -2 },
                  { 86, 10, -2 },
                  { 1051, 10, -2 },
                  { 278, 10, -2 },
                  { -2, 10, -2 },
                  { -416, 10, -2 },
                  { -215, 10, -2 },
                  { 63, 10, -2 },
                  { 68, 10, -2 },
                  { -25, 10, -2 },
                  { -1, 10, -2 },
                  { 132, 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 { 696378, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2464, 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,
              57,
              31,
              47,
              11,
              67,
              58,
              75,
              2,
              20,
              23,
              52,
              60,
              73,
              49,
              50,
              63,
              86,
              84,
              59,
              48,
              95,
              81,
              78,
              3,
              29,
              71,
              41,
              39,
              36,
              4,
              27,
              65,
              87,
              90,
              10,
              34,
              38,
              16,
              80,
              68,
              53,
              15,
              43,
              14,
              30,
              40,
              8,
              96,
              94,
              54,
              61,
              13,
              77,
              79,
              35,
              9,
              72,
              5,
              6,
              45,
              85,
              51,
              69,
              24,
              70,
              46,
              64,
              62,
              28,
              91,
              32,
              93,
              33,
              76,
              44,
              25,
              92,
              56,
              19,
              7,
              37,
              88,
              82,
              22,
              21,
              26,
              83,
              66,
              12,
              42,
              17,
              55,
              74,
              89,
              18
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "9",
          "1 -0.68",
          "12 0.14",
          "13 0.14",
          "16 -0.29",
          "17 -0.29",
          "18 0.28",
          "48 0.15",
          "49 0.15",
          "55 0.4"
        }
      },
      {
        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 {
          "3",
          "1 1 acceptor",
          "1 1 donor",
          "1 19 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 19,
      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
    }
  }
}