PC-Compounds ::= {
  {
    id {
      id cid 44256490
    },
    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
      },
      element {
        o,
        o,
        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
      },
      isotope {
        {
          aid 44,
          value 2
        },
        {
          aid 45,
          value 2
        },
        {
          aid 46,
          value 2
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        3,
        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,
        16
      },
      aid2 {
        17,
        47,
        17,
        4,
        5,
        18,
        19,
        6,
        20,
        21,
        7,
        22,
        23,
        8,
        24,
        25,
        9,
        26,
        27,
        10,
        28,
        29,
        11,
        30,
        31,
        12,
        32,
        33,
        13,
        34,
        35,
        14,
        36,
        37,
        15,
        38,
        39,
        16,
        40,
        41,
        17,
        42,
        43,
        44,
        45,
        46
      },
      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,
        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
        },
        conformers {
          {
            x {
              { 88677, 10, -4 },
              { 78121, 10, -4 },
              { -11393, 10, -4 },
              { -23896, 10, -4 },
              { 1684, 10, -4 },
              { -36628, 10, -4 },
              { 14192, 10, -4 },
              { -49125, 10, -4 },
              { 26904, 10, -4 },
              { -61839, 10, -4 },
              { 39747, 10, -4 },
              { -74342, 10, -4 },
              { 52432, 10, -4 },
              { -87339, 10, -4 },
              { 64965, 10, -4 },
              { -99777, 10, -4 },
              { 77617, 10, -4 },
              { -11674, 10, -4 },
              { -11494, 10, -4 },
              { -24126, 10, -4 },
              { -23449, 10, -4 },
              { 2033, 10, -4 },
              { 1717, 10, -4 },
              { -37188, 10, -4 },
              { -36245, 10, -4 },
              { 14515, 10, -4 },
              { 13715, 10, -4 },
              { -48465, 10, -4 },
              { -49623, 10, -4 },
              { 27404, 10, -4 },
              { 2636, 10, -3 },
              { -62438, 10, -4 },
              { -61441, 10, -4 },
              { 39185, 10, -4 },
              { 40366, 10, -4 },
              { -74766, 10, -4 },
              { -73583, 10, -4 },
              { 52102, 10, -4 },
              { 52839, 10, -4 },
              { -88252, 10, -4 },
              { -86912, 10, -4 },
              { 65295, 10, -4 },
              { 6482, 10, -3 },
              { -99386, 10, -4 },
              { -100743, 10, -4 },
              { -108742, 10, -4 },
              { 9693, 10, -3 }
            },
            y {
              { 5594, 10, -4 },
              { -14465, 10, -4 },
              { 5303, 10, -4 },
              { -3517, 10, -4 },
              { -2653, 10, -4 },
              { 4885, 10, -4 },
              { 6119, 10, -4 },
              { -3938, 10, -4 },
              { -2414, 10, -4 },
              { 4435, 10, -4 },
              { 5817, 10, -4 },
              { -4386, 10, -4 },
              { -2723, 10, -4 },
              { 3474, 10, -4 },
              { 6009, 10, -4 },
              { -5278, 10, -4 },
              { -226, 10, -3 },
              { 12287, 10, -4 },
              { 11386, 10, -4 },
              { -9272, 10, -4 },
              { -10732, 10, -4 },
              { -8431, 10, -4 },
              { -9914, 10, -4 },
              { 11974, 10, -4 },
              { 10787, 10, -4 },
              { 13081, 10, -4 },
              { 12147, 10, -4 },
              { -11166, 10, -4 },
              { -9686, 10, -4 },
              { -8352, 10, -4 },
              { -9536, 10, -4 },
              { 11819, 10, -4 },
              { 9996, 10, -4 },
              { 11888, 10, -4 },
              { 12817, 10, -4 },
              { -9834, 10, -4 },
              { -11929, 10, -4 },
              { -9415, 10, -4 },
              { -9124, 10, -4 },
              { 10904, 10, -4 },
              { 9026, 10, -4 },
              { 12684, 10, -4 },
              { 1204, 10, -3 },
              { -12582, 10, -4 },
              { -10716, 10, -4 },
              { 854, 10, -4 },
              { 291, 10, -4 }
            },
            z {
              { -1936, 10, -4 },
              { -547, 10, -4 },
              { 1959, 10, -4 },
              { 2234, 10, -4 },
              { 2448, 10, -4 },
              { 997, 10, -4 },
              { 1433, 10, -4 },
              { 888, 10, -4 },
              { 1257, 10, -4 },
              { -684, 10, -4 },
              { -103, 10, -4 },
              { -454, 10, -4 },
              { -532, 10, -4 },
              { -23, 10, -2 },
              { -1163, 10, -4 },
              { -2333, 10, -4 },
              { -1162, 10, -4 },
              { 10414, 10, -4 },
              { -7172, 10, -4 },
              { 11565, 10, -4 },
              { -6013, 10, -4 },
              { 11767, 10, -4 },
              { -5778, 10, -4 },
              { 9345, 10, -4 },
              { -8241, 10, -4 },
              { 9896, 10, -4 },
              { -7715, 10, -4 },
              { -7335, 10, -4 },
              { 10216, 10, -4 },
              { 10468, 10, -4 },
              { -7073, 10, -4 },
              { 7401, 10, -4 },
              { -10128, 10, -4 },
              { -9224, 10, -4 },
              { 8322, 10, -4 },
              { 9059, 10, -4 },
              { -8386, 10, -4 },
              { -9218, 10, -4 },
              { 8369, 10, -4 },
              { 5711, 10, -4 },
              { -11747, 10, -4 },
              { 7519, 10, -4 },
              { -10308, 10, -4 },
              { -10476, 10, -4 },
              { 7116, 10, -4 },
              { -3675, 10, -4 },
              { -1938, 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 "02A34CEA00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { -1651, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 20355, 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 {
                  "11315181 36 18413675725593418217",
                  "11638347 137 13686304561005608828",
                  "14123256 10 18409448085608572925",
                  "14202775 3 18342181072629898423",
                  "14251764 18 17846783987888325346",
                  "14251764 46 18410856563934756870",
                  "14428016 248 12468641603825856583",
                  "155225 1 7853563614351084798",
                  "18006028 8 17704071793681986776",
                  "20621476 8 17821726130739210855",
                  "21095086 128 18413106165379496295",
                  "21150785 3 18334575741529342353",
                  "21315763 28 18413671309439051465",
                  "22224240 67 12607403291092017860",
                  "232437 2 18343864425015535735",
                  "23521765 1 18342176669918095657",
                  "23581129 1 18409448089539608289",
                  "246663 6 17489590069552904841",
                  "28498 318 18408885122685918734",
                  "33684 2 18410573985156725899",
                  "4325135 7 18408040710735595367",
                  "5283156 175 18342740706619510212",
                  "59682541 35 11455885871565875407",
                  "67123 10 18410856572524691461",
                  "8209 1 18410575088958052705"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 33811, 10, -2 },
                  { 3514, 10, -2 },
                  { 89, 10, -2 },
                  { 63, 10, -2 },
                  { 1166, 10, -2 },
                  { 9, 10, -2 },
                  { 0, 10, 0 },
                  { 385, 10, -2 },
                  { -416, 10, -2 },
                  { -63, 10, -2 },
                  { -1, 10, -2 },
                  { 12, 10, -2 },
                  { -1, 10, -2 },
                  { -3, 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 { 613297, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2161, 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,
              35,
              27,
              2,
              12,
              23,
              8,
              36,
              38,
              13,
              3,
              4,
              10,
              17,
              43,
              28,
              6,
              39,
              44,
              32,
              20,
              24,
              11,
              21,
              31,
              25,
              29,
              41,
              33,
              14,
              5,
              26,
              16,
              19,
              30,
              34,
              42,
              22,
              37,
              18,
              9,
              15,
              40,
              7
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "5",
          "1 -0.65",
          "15 0.06",
          "17 0.66",
          "2 -0.57",
          "47 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 { 13, 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 16 hydrophobe",
          "1 2 acceptor",
          "3 1 2 17 anion"
        }
      }
    },
    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 3,
      covalent-unit 1,
      tautomers 1
    }
  }
}