PC-Compounds ::= {
  {
    id {
      id cid 68093
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        14,
        15,
        16,
        16,
        16,
        17,
        17,
        17
      },
      aid2 {
        7,
        14,
        9,
        15,
        13,
        27,
        13,
        14,
        15,
        8,
        9,
        10,
        13,
        11,
        12,
        18,
        12,
        19,
        20,
        16,
        17,
        21,
        22,
        23,
        24,
        25,
        26
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 1019, 10, -4 },
              { -21208, 10, -4 },
              { 37305, 10, -4 },
              { 25786, 10, -4 },
              { 7036, 10, -4 },
              { -26861, 10, -4 },
              { 1878, 10, -4 },
              { 13936, 10, -4 },
              { -9369, 10, -4 },
              { 14748, 10, -4 },
              { -8557, 10, -4 },
              { 3502, 10, -4 },
              { 25801, 10, -4 },
              { 395, 10, -3 },
              { -29485, 10, -4 },
              { 2732, 10, -4 },
              { -42212, 10, -4 },
              { 2396, 10, -3 },
              { -17276, 10, -4 },
              { 4121, 10, -4 },
              { 9814, 10, -4 },
              { 5076, 10, -4 },
              { -7504, 10, -4 },
              { -47526, 10, -4 },
              { -48596, 10, -4 },
              { -3995, 10, -3 },
              { 45241, 10, -4 }
            },
            y {
              { -12319, 10, -4 },
              { 647, 10, -4 },
              { 6217, 10, -4 },
              { -8089, 10, -4 },
              { -1846, 10, -3 },
              { 7408, 10, -4 },
              { 775, 10, -4 },
              { 7675, 10, -4 },
              { 7261, 10, -4 },
              { 2106, 10, -3 },
              { 20647, 10, -4 },
              { 27545, 10, -4 },
              { 1102, 10, -4 },
              { -2139, 10, -3 },
              { 1469, 10, -4 },
              { -35452, 10, -4 },
              { -6096, 10, -4 },
              { 26744, 10, -4 },
              { 25766, 10, -4 },
              { 37975, 10, -4 },
              { -37049, 10, -4 },
              { -42443, 10, -4 },
              { -37285, 10, -4 },
              { -1771, 10, -4 },
              { -5359, 10, -4 },
              { -16632, 10, -4 },
              { 1732, 10, -4 }
            },
            z {
              { 4096, 10, -4 },
              { -6017, 10, -4 },
              { 1782, 10, -4 },
              { 15173, 10, -4 },
              { -17676, 10, -4 },
              { 1567, 10, -3 },
              { 369, 10, -4 },
              { 1627, 10, -4 },
              { -4731, 10, -4 },
              { -2213, 10, -4 },
              { -8573, 10, -4 },
              { -7314, 10, -4 },
              { 6939, 10, -4 },
              { -6201, 10, -4 },
              { 5296, 10, -4 },
              { -1125, 10, -4 },
              { 2897, 10, -4 },
              { -1235, 10, -4 },
              { -12555, 10, -4 },
              { -10279, 10, -4 },
              { 7043, 10, -4 },
              { -9202, 10, -4 },
              { 2231, 10, -4 },
              { -5615, 10, -4 },
              { 11747, 10, -4 },
              { 1083, 10, -4 },
              { 5408, 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 "000109FD00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 53689, 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 { 30506, 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 {
                  "10219947 1 18408604772843063497",
                  "10764073 3 15106813291067232967",
                  "13140716 1 17974840985066962144",
                  "13172582 1 18411132584377036532",
                  "14178342 30 18341905056534469643",
                  "14993402 34 18337673121666945412",
                  "15309172 13 18412257346217681696",
                  "15490181 8 18126865990825212983",
                  "161256 15 18052831251320535959",
                  "16945 1 18187354467628515280",
                  "20028762 73 18056480784212977535",
                  "20511035 2 17753625825126210833",
                  "20645477 70 18261672675364631223",
                  "20871998 184 18265034865431141884",
                  "20871998 22 18264497187196788661",
                  "23184049 59 18338232764363777456",
                  "23558518 356 16894562151590385901",
                  "23559900 14 16106407375042628554",
                  "2748010 2 17978782420286870540",
                  "3060560 45 18412269462378446319",
                  "3250762 1 17761489192853662772",
                  "465052 167 18187087299351372315",
                  "53812653 11 18339082691321043580",
                  "576247 118 17612635191440421115",
                  "81228 2 17838022125977376194"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 31464, 10, -2 },
                  { 468, 10, -2 },
                  { 317, 10, -2 },
                  { 116, 10, -2 },
                  { 278, 10, -2 },
                  { 168, 10, -2 },
                  { 3, 10, -2 },
                  { -29, 10, -2 },
                  { 188, 10, -2 },
                  { -83, 10, -2 },
                  { -107, 10, -2 },
                  { -3, 10, -2 },
                  { 19, 10, -2 },
                  { -14, 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 { 661474, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1737, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              44,
              61,
              87,
              93,
              90,
              37,
              91,
              69,
              71,
              92,
              6,
              48,
              19,
              62,
              49,
              84,
              78,
              82,
              5,
              94,
              60,
              73,
              74,
              47,
              43,
              45,
              52,
              66,
              86,
              56,
              33,
              85,
              20,
              77,
              30,
              76,
              65,
              42,
              14,
              23,
              64,
              8,
              31,
              18,
              32,
              88,
              24,
              53,
              51,
              81,
              36,
              27,
              28,
              89,
              13,
              70,
              79,
              83,
              50,
              68,
              10,
              80,
              41,
              46,
              26,
              34,
              72,
              63,
              9,
              67,
              58,
              3,
              40,
              15,
              12,
              11,
              55,
              35,
              16,
              57,
              25,
              75,
              4,
              59,
              39,
              17,
              7,
              2,
              54,
              38,
              22,
              21,
              29
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "21",
          "1 -0.23",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 0.63",
          "14 0.66",
          "15 0.66",
          "16 0.06",
          "17 0.06",
          "18 0.15",
          "19 0.15",
          "2 -0.23",
          "20 0.15",
          "27 0.5",
          "3 -0.65",
          "4 -0.57",
          "5 -0.57",
          "6 -0.57",
          "7 0.08",
          "8 0.09",
          "9 0.08"
        }
      },
      {
        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 {
          "6",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "3 3 4 13 anion",
          "6 7 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 17,
      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
    }
  }
}