PC-Compounds ::= {
  {
    id {
      id cid 1549660
    },
    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
      },
      element {
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        14,
        14,
        14,
        15
      },
      aid2 {
        15,
        3,
        4,
        5,
        6,
        9,
        10,
        16,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        8,
        12,
        13,
        11,
        25,
        26,
        12,
        27,
        13,
        28,
        14,
        15,
        29,
        30,
        31,
        32,
        33,
        34,
        35
      },
      order {
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 8,
        top 14,
        bottom 15,
        below 29,
        parity clockwise,
        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,
          34,
          35
        },
        conformers {
          {
            x {
              { 55682, 10, -4 },
              { -34184, 10, -4 },
              { -19079, 10, -4 },
              { -36834, 10, -4 },
              { -41539, 10, -4 },
              { -40521, 10, -4 },
              { 7871, 10, -4 },
              { 22518, 10, -4 },
              { -12512, 10, -4 },
              { -12851, 10, -4 },
              { 31409, 10, -4 },
              { 119, 10, -3 },
              { 85, 10, -3 },
              { 33126, 10, -4 },
              { 44874, 10, -4 },
              { -4751, 10, -3 },
              { -33734, 10, -4 },
              { -31448, 10, -4 },
              { -38537, 10, -4 },
              { -52386, 10, -4 },
              { -39566, 10, -4 },
              { -51276, 10, -4 },
              { -36177, 10, -4 },
              { -395, 10, -2 },
              { 24703, 10, -4 },
              { 25219, 10, -4 },
              { -17498, 10, -4 },
              { -17794, 10, -4 },
              { 27054, 10, -4 },
              { 6528, 10, -4 },
              { 5951, 10, -4 },
              { 37325, 10, -4 },
              { 23581, 10, -4 },
              { 39932, 10, -4 },
              { 44479, 10, -4 }
            },
            y {
              { 948, 10, -4 },
              { -46, 10, -3 },
              { 455, 10, -4 },
              { -10854, 10, -4 },
              { -479, 10, -3 },
              { 12861, 10, -4 },
              { 2095, 10, -4 },
              { 2988, 10, -4 },
              { -10855, 10, -4 },
              { 12546, 10, -4 },
              { -27, 10, -4 },
              { -10021, 10, -4 },
              { 13378, 10, -4 },
              { -15017, 10, -4 },
              { 6753, 10, -4 },
              { -11386, 10, -4 },
              { -20953, 10, -4 },
              { -8267, 10, -4 },
              { -14769, 10, -4 },
              { -5099, 10, -4 },
              { 2199, 10, -4 },
              { 11631, 10, -4 },
              { 16433, 10, -4 },
              { 20731, 10, -4 },
              { 13066, 10, -4 },
              { -3669, 10, -4 },
              { -20376, 10, -4 },
              { 21602, 10, -4 },
              { 448, 10, -3 },
              { -18881, 10, -4 },
              { 22868, 10, -4 },
              { -20006, 10, -4 },
              { -19779, 10, -4 },
              { -16868, 10, -4 },
              { 17731, 10, -4 }
            },
            z {
              { 2161, 10, -4 },
              { 2112, 10, -4 },
              { -619, 10, -4 },
              { 13218, 10, -4 },
              { -10755, 10, -4 },
              { 6724, 10, -4 },
              { -5491, 10, -4 },
              { -8148, 10, -4 },
              { -4779, 10, -4 },
              { 1227, 10, -4 },
              { 4119, 10, -4 },
              { -7255, 10, -4 },
              { -125, 10, -3 },
              { 6505, 10, -4 },
              { 2231, 10, -4 },
              { 15656, 10, -4 },
              { 10319, 10, -4 },
              { 22412, 10, -4 },
              { -14132, 10, -4 },
              { -9183, 10, -4 },
              { -1897, 10, -3 },
              { 8519, 10, -4 },
              { 16136, 10, -4 },
              { -842, 10, -4 },
              { -11952, 10, -4 },
              { -16462, 10, -4 },
              { -6225, 10, -4 },
              { 4502, 10, -4 },
              { 13129, 10, -4 },
              { -10591, 10, -4 },
              { 182, 10, -4 },
              { -2298, 10, -4 },
              { 8925, 10, -4 },
              { 1489, 10, -3 },
              { 1098, 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 "0017A55C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 448287, 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 { 20297, 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 {
                  "10465860 250 18113336431330903493",
                  "11132069 177 17917716790189583773",
                  "11401426 45 18272086093813981149",
                  "12119455 92 16343703218591640388",
                  "12251169 10 18341612637712102052",
                  "124424 183 18113897182703875749",
                  "12670546 177 9006765476134798297",
                  "13214271 11 18343866615237671861",
                  "13288520 33 16081371877650291723",
                  "13675066 3 18334013891134969582",
                  "14252887 29 18340778078522445470",
                  "14289901 80 15267341846782659159",
                  "14943859 89 10663818581168022948",
                  "15209294 21 17561094557523216769",
                  "15375462 189 18409443709226796130",
                  "16945 1 18200888352244354807",
                  "17834072 33 16950573220024579446",
                  "19026448 4 16370727058355074613",
                  "19784866 170 18342183228043006348",
                  "1986462 14 11602544230084314681",
                  "200 152 18113892775592741343",
                  "20510252 161 18059860510898800536",
                  "20645477 70 18115856439220893510",
                  "21119208 17 10303814285226106762",
                  "22485316 2 16443339871294488674",
                  "22854114 59 17418376891422631612",
                  "23402539 116 17988917868769392693",
                  "23402655 69 10375883956353602402",
                  "23463225 33 18408325466719179972",
                  "23557571 272 15195574524146597841",
                  "23559900 14 18040151812579208376",
                  "26918003 58 17822006519152434232",
                  "2748010 2 17983593913567111997",
                  "296302 2 18343865498171647785",
                  "34934 24 18271806753636508933",
                  "42 15 18260267430347013362",
                  "5104073 3 18339079294191661250"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 30282, 10, -2 },
                  { 975, 10, -2 },
                  { 139, 10, -2 },
                  { 101, 10, -2 },
                  { 65, 10, -1 },
                  { 1, 10, -2 },
                  { -3, 10, -2 },
                  { 5, 10, -2 },
                  { -196, 10, -2 },
                  { -32, 10, -2 },
                  { -18, 10, -2 },
                  { -62, 10, -2 },
                  { 2, 10, -1 },
                  { -28, 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 { 614958, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1773, 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 "2010.05.05"
            },
            value ivec {
              1,
              12,
              11,
              4,
              8,
              7,
              6,
              9,
              5,
              3,
              10,
              2
            }
          }
        }
      }
    },
    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 -0.57",
          "10 -0.15",
          "11 0.06",
          "12 -0.15",
          "13 -0.15",
          "15 0.45",
          "2 0.14",
          "27 0.15",
          "28 0.15",
          "3 -0.14",
          "30 0.15",
          "31 0.15",
          "35 0.06",
          "7 -0.14",
          "8 0.14",
          "9 -0.15"
        }
      },
      {
        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 { 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 {
          "4",
          "1 1 acceptor",
          "1 14 hydrophobe",
          "4 2 4 5 6 hydrophobe",
          "6 3 7 9 10 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}