PC-Compounds ::= {
  {
    id {
      id cid 12602
    },
    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,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15
      },
      aid2 {
        5,
        7,
        8,
        7,
        11,
        12,
        7,
        8,
        6,
        8,
        16,
        9,
        10,
        13,
        17,
        14,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        15,
        25,
        15,
        26,
        27
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 6,
        bottom 8,
        below 16,
        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
        },
        conformers {
          {
            x {
              { 9516, 10, -4 },
              { -74, 10, -3 },
              { 30479, 10, -4 },
              { 17582, 10, -4 },
              { -67, 10, -3 },
              { -13464, 10, -4 },
              { 19621, 10, -4 },
              { 5048, 10, -4 },
              { -25622, 10, -4 },
              { -1327, 10, -3 },
              { 30804, 10, -4 },
              { 40929, 10, -4 },
              { -37587, 10, -4 },
              { -25235, 10, -4 },
              { -37392, 10, -4 },
              { -1477, 10, -4 },
              { -25893, 10, -4 },
              { -4001, 10, -4 },
              { 40693, 10, -4 },
              { 23578, 10, -4 },
              { 28459, 10, -4 },
              { 50472, 10, -4 },
              { 42624, 10, -4 },
              { 38184, 10, -4 },
              { -47053, 10, -4 },
              { -25088, 10, -4 },
              { -46708, 10, -4 }
            },
            y {
              { 3376, 10, -4 },
              { -26747, 10, -4 },
              { 6925, 10, -4 },
              { -12598, 10, -4 },
              { -6666, 10, -4 },
              { -688, 10, -4 },
              { -1257, 10, -4 },
              { -16651, 10, -4 },
              { -6723, 10, -4 },
              { 10939, 10, -4 },
              { 19416, 10, -4 },
              { 4776, 10, -4 },
              { -1131, 10, -4 },
              { 16532, 10, -4 },
              { 10496, 10, -4 },
              { -1098, 10, -3 },
              { -15789, 10, -4 },
              { 15855, 10, -4 },
              { 24112, 10, -4 },
              { 26507, 10, -4 },
              { 17785, 10, -4 },
              { 9003, 10, -4 },
              { -5899, 10, -4 },
              { 9474, 10, -4 },
              { -5831, 10, -4 },
              { 25568, 10, -4 },
              { 14847, 10, -4 }
            },
            z {
              { -8683, 10, -4 },
              { 5002, 10, -4 },
              { -218, 10, -4 },
              { 5019, 10, -4 },
              { -8473, 10, -4 },
              { -367, 10, -3 },
              { -795, 10, -4 },
              { 1217, 10, -4 },
              { -6884, 10, -4 },
              { 4033, 10, -4 },
              { -7596, 10, -4 },
              { 9617, 10, -4 },
              { -2396, 10, -4 },
              { 8522, 10, -4 },
              { 5306, 10, -4 },
              { -18499, 10, -4 },
              { -12872, 10, -4 },
              { 6841, 10, -4 },
              { -721, 10, -3 },
              { -3418, 10, -4 },
              { -18171, 10, -4 },
              { 6299, 10, -4 },
              { 1139, 10, -3 },
              { 19116, 10, -4 },
              { -4895, 10, -4 },
              { 14544, 10, -4 },
              { 8808, 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 "0000313A00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 322812, 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 228 18268717112407435632",
                  "11132069 177 18343862220979959509",
                  "11471102 22 17530963544970065564",
                  "12251169 10 18113893866883615208",
                  "12346645 44 18342174449224844299",
                  "13380535 76 18411418436120821566",
                  "13764800 53 18265061403828049922",
                  "14787075 74 18122063362959058627",
                  "15309172 13 18186237337833680158",
                  "15536298 74 18201157650793842710",
                  "15775835 57 18273216374165524457",
                  "16945 1 17845646066246643415",
                  "170605 34 18272375234806090183",
                  "18186145 218 18411704248855836660",
                  "201361 129 18268997483640945827",
                  "20361792 2 9799691463317385737",
                  "204376 136 18260269689172763462",
                  "20510252 161 18050013482249786898",
                  "21524375 3 18341891904943714790",
                  "22854114 111 18337676304253438553",
                  "23236772 104 18343582932668830939",
                  "23402539 116 18201144551011552422",
                  "23557571 272 16558179539856980949",
                  "2748010 2 17755277008550472718",
                  "276578 36 18409732846214302506",
                  "305870 269 18337389331692299682",
                  "4340502 62 17967541147471589187",
                  "474 4 18407764728679463553",
                  "57096353 35 18272644675753942789",
                  "6333272 397 18336271235630251072",
                  "7364860 26 18057044597011018302"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 28699, 10, -2 },
                  { 668, 10, -2 },
                  { 199, 10, -2 },
                  { 95, 10, -2 },
                  { 93, 10, -2 },
                  { 56, 10, -2 },
                  { 2, 10, -2 },
                  { -32, 10, -1 },
                  { -88, 10, -2 },
                  { 26, 10, -2 },
                  { -28, 10, -2 },
                  { 19, 10, -2 },
                  { -11, 10, -2 },
                  { -82, 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 { 613807, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1613, 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,
              2,
              6,
              7,
              5,
              3,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "20",
          "1 -0.43",
          "10 -0.15",
          "11 0.37",
          "12 0.37",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "17 0.15",
          "18 0.15",
          "2 -0.57",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "3 -0.79",
          "4 -0.66",
          "5 0.48",
          "6 -0.14",
          "7 0.65",
          "8 0.72",
          "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 { 24, 10, -1 }
      },
      {
        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 2 acceptor",
          "1 4 donor",
          "5 1 4 5 7 8 rings",
          "6 6 9 10 13 14 15 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 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}