PC-Compounds ::= {
  {
    id {
      id cid 59015032
    },
    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
      },
      element {
        o,
        o,
        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
      },
      isotope {
        {
          aid 16,
          value 2
        },
        {
          aid 17,
          value 2
        },
        {
          aid 18,
          value 2
        },
        {
          aid 19,
          value 2
        },
        {
          aid 20,
          value 2
        },
        {
          aid 21,
          value 2
        },
        {
          aid 22,
          value 2
        },
        {
          aid 23,
          value 2
        },
        {
          aid 24,
          value 2
        },
        {
          aid 25,
          value 2
        },
        {
          aid 26,
          value 2
        },
        {
          aid 27,
          value 2
        },
        {
          aid 28,
          value 2
        },
        {
          aid 29,
          value 2
        },
        {
          aid 30,
          value 2
        },
        {
          aid 31,
          value 2
        },
        {
          aid 32,
          value 2
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        14
      },
      aid2 {
        15,
        33,
        15,
        4,
        8,
        9,
        16,
        5,
        17,
        18,
        10,
        11,
        7,
        12,
        13,
        14,
        15,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        12,
        26,
        13,
        27,
        28,
        29,
        30,
        31,
        32
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 6,
        top 14,
        bottom 15,
        below 19,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { -45936, 10, -4 },
              { -25441, 10, -4 },
              { 37808, 10, -4 },
              { 30646, 10, -4 },
              { 15607, 10, -4 },
              { -12188, 10, -4 },
              { -27047, 10, -4 },
              { 52965, 10, -4 },
              { 33569, 10, -4 },
              { 803, 10, -3 },
              { 9286, 10, -4 },
              { -5866, 10, -4 },
              { -4612, 10, -4 },
              { -34394, 10, -4 },
              { -32427, 10, -4 },
              { 35303, 10, -4 },
              { 33379, 10, -4 },
              { 34245, 10, -4 },
              { -29978, 10, -4 },
              { 58237, 10, -4 },
              { 56239, 10, -4 },
              { 56077, 10, -4 },
              { 39593, 10, -4 },
              { 23127, 10, -4 },
              { 34879, 10, -4 },
              { 12816, 10, -4 },
              { 15084, 10, -4 },
              { -11592, 10, -4 },
              { -9372, 10, -4 },
              { -33193, 10, -4 },
              { -3055, 10, -3 },
              { -45137, 10, -4 },
              { -49173, 10, -4 }
            },
            y {
              { 9424, 10, -4 },
              { 18955, 10, -4 },
              { 4732, 10, -4 },
              { -7252, 10, -4 },
              { -6761, 10, -4 },
              { -5858, 10, -4 },
              { -54, 10, -2 },
              { 3036, 10, -4 },
              { 18049, 10, -4 },
              { -477, 10, -4 },
              { -12591, 10, -4 },
              { -25, 10, -4 },
              { -1214, 10, -3 },
              { -12596, 10, -4 },
              { 8905, 10, -4 },
              { 5031, 10, -4 },
              { -7941, 10, -4 },
              { -16594, 10, -4 },
              { -10353, 10, -4 },
              { 11267, 10, -4 },
              { -6301, 10, -4 },
              { 2833, 10, -4 },
              { 26272, 10, -4 },
              { 20419, 10, -4 },
              { 17968, 10, -4 },
              { 4062, 10, -4 },
              { -17496, 10, -4 },
              { 4896, 10, -4 },
              { -16735, 10, -4 },
              { -7279, 10, -4 },
              { -22773, 10, -4 },
              { -13316, 10, -4 },
              { 18652, 10, -4 }
            },
            z {
              { -4382, 10, -4 },
              { -2716, 10, -4 },
              { -3747, 10, -4 },
              { 2782, 10, -4 },
              { 1598, 10, -4 },
              { -599, 10, -4 },
              { -176, 10, -3 },
              { -2467, 10, -4 },
              { 2499, 10, -4 },
              { 11481, 10, -4 },
              { -9385, 10, -4 },
              { 10384, 10, -4 },
              { -10483, 10, -4 },
              { 9736, 10, -4 },
              { -294, 10, -3 },
              { -14429, 10, -4 },
              { 134, 10, -2 },
              { -1736, 10, -4 },
              { -11122, 10, -4 },
              { -7406, 10, -4 },
              { -7161, 10, -4 },
              { 8033, 10, -4 },
              { -1522, 10, -4 },
              { 257, 10, -4 },
              { 13372, 10, -4 },
              { 20117, 10, -4 },
              { -17158, 10, -4 },
              { 182, 10, -2 },
              { -19104, 10, -4 },
              { 19241, 10, -4 },
              { 11033, 10, -4 },
              { 7727, 10, -4 },
              { -5155, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "03847F7800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 318974, 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 { 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 {
                  "106641 1 14635166649718928468",
                  "11132069 177 15574711400105872090",
                  "11796584 16 10735876166843252965",
                  "12251169 10 13407081400750228626",
                  "12670546 177 17346027969610864605",
                  "13214271 11 18334012813293487207",
                  "13705890 14 11167939165140397646",
                  "13760787 19 18407755932650030810",
                  "13760787 5 17346607348041084822",
                  "14252887 29 13262674808197549648",
                  "14289901 80 17968099771512196202",
                  "14911166 2 16988840583736026158",
                  "14943859 89 18335419062605400042",
                  "14993402 34 15913322490032298335",
                  "15209294 21 16805599235567571069",
                  "15219456 202 18341057328305306623",
                  "16945 1 16845288328254653859",
                  "17834072 8 18131357393346609502",
                  "18186145 218 17203325645713651298",
                  "19026448 4 18261117361098612970",
                  "19026448 5 18040709264621413834",
                  "200 152 11455892460151247734",
                  "201361 129 18041554720269701082",
                  "20233049 118 18059850662886781544",
                  "20645476 183 18272645779513539150",
                  "20645477 56 18260270720429092611",
                  "20645477 70 17917151572377879742",
                  "20871999 31 17703497908810252375",
                  "21119208 17 18131353020811477852",
                  "21339142 149 17385730231089390867",
                  "21501925 9 11025796492107906074",
                  "21652331 79 18335419071174683861",
                  "22854114 59 16370723720959640050",
                  "23114952 82 17700703860669234229",
                  "231179 274 18412826872050863334",
                  "23402539 116 18187362168599868071",
                  "23493267 7 18411135831346108003",
                  "23557571 272 18335149721259538019",
                  "23559900 14 18337952282025977506",
                  "3545911 37 18259705583973385813",
                  "4175511 318 18060700614986032374",
                  "474 4 17531251681525727940",
                  "4990 188 15697999643259973804"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 29695, 10, -2 },
                  { 879, 10, -2 },
                  { 156, 10, -2 },
                  { 102, 10, -2 },
                  { 361, 10, -2 },
                  { 49, 10, -2 },
                  { 12, 10, -2 },
                  { 291, 10, -2 },
                  { -65, 10, -2 },
                  { -4, 10, -1 },
                  { -2, 10, -1 },
                  { -23, 10, -2 },
                  { -19, 10, -2 },
                  { 53, 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 { 602662, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1731, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              6,
              11,
              22,
              3,
              24,
              10,
              18,
              20,
              19,
              8,
              17,
              16,
              9,
              5,
              23,
              21,
              2,
              4,
              26,
              15,
              12,
              7,
              14,
              13,
              25
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "16",
          "1 -0.65",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "15 0.66",
          "2 -0.57",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "33 0.5",
          "4 0.14",
          "5 -0.14",
          "6 -0.14",
          "7 0.2"
        }
      },
      {
        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 { 4, 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 1 acceptor",
          "1 14 hydrophobe",
          "1 2 acceptor",
          "3 1 2 15 anion",
          "3 3 8 9 hydrophobe",
          "6 5 6 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 17,
      covalent-unit 1,
      tautomers 1
    }
  }
}