PC-Compounds ::= {
  {
    id {
      id cid 62932951
    },
    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
      },
      element {
        s,
        f,
        o,
        o,
        n,
        c,
        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,
        4,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        11,
        11,
        12,
        14,
        14,
        15,
        15,
        16,
        17
      },
      aid2 {
        10,
        12,
        16,
        13,
        29,
        13,
        10,
        11,
        7,
        8,
        9,
        18,
        10,
        19,
        20,
        13,
        21,
        22,
        23,
        24,
        25,
        12,
        14,
        15,
        16,
        26,
        17,
        27,
        17,
        28
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 7,
        top 8,
        bottom 9,
        below 18,
        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
        },
        conformers {
          {
            x {
              { 1196, 10, -4 },
              { 55726, 10, -4 },
              { -58344, 10, -4 },
              { -38198, 10, -4 },
              { 7832, 10, -4 },
              { -25197, 10, -4 },
              { -16667, 10, -4 },
              { -40212, 10, -4 },
              { -2239, 10, -3 },
              { -2352, 10, -4 },
              { 19521, 10, -4 },
              { 17903, 10, -4 },
              { -45065, 10, -4 },
              { 32511, 10, -4 },
              { 28795, 10, -4 },
              { 43399, 10, -4 },
              { 41543, 10, -4 },
              { -22658, 10, -4 },
              { -21107, 10, -4 },
              { -16731, 10, -4 },
              { -46088, 10, -4 },
              { -42459, 10, -4 },
              { -25, 10, -1 },
              { -11809, 10, -4 },
              { -28199, 10, -4 },
              { 34079, 10, -4 },
              { 27421, 10, -4 },
              { 50111, 10, -4 },
              { -61581, 10, -4 }
            },
            y {
              { -1333, 10, -3 },
              { 7007, 10, -4 },
              { -7228, 10, -4 },
              { -16634, 10, -4 },
              { 11002, 10, -4 },
              { 8756, 10, -4 },
              { 6601, 10, -4 },
              { 7648, 10, -4 },
              { 22475, 10, -4 },
              { 2759, 10, -4 },
              { 4277, 10, -4 },
              { -9222, 10, -4 },
              { -6665, 10, -4 },
              { 9801, 10, -4 },
              { -1736, 10, -3 },
              { 1758, 10, -4 },
              { -11644, 10, -4 },
              { 1181, 10, -4 },
              { -1249, 10, -4 },
              { 15699, 10, -4 },
              { 12354, 10, -4 },
              { 12755, 10, -4 },
              { 30588, 10, -4 },
              { 23509, 10, -4 },
              { 23824, 10, -4 },
              { 20257, 10, -4 },
              { -27832, 10, -4 },
              { -17766, 10, -4 },
              { -16475, 10, -4 }
            },
            z {
              { 775, 10, -4 },
              { -1059, 10, -4 },
              { 2589, 10, -4 },
              { -199, 10, -3 },
              { 6175, 10, -4 },
              { -4474, 10, -4 },
              { 8238, 10, -4 },
              { -1185, 10, -4 },
              { -10733, 10, -4 },
              { 5374, 10, -4 },
              { 2925, 10, -4 },
              { -34, 10, -3 },
              { -243, 10, -4 },
              { 266, 10, -3 },
              { -385, 10, -3 },
              { -827, 10, -4 },
              { -4036, 10, -4 },
              { -11997, 10, -4 },
              { 14499, 10, -4 },
              { 14378, 10, -4 },
              { -9162, 10, -4 },
              { 8248, 10, -4 },
              { -3852, 10, -4 },
              { -13349, 10, -4 },
              { -1992, 10, -3 },
              { 5151, 10, -4 },
              { -6366, 10, -4 },
              { -6722, 10, -4 },
              { 3102, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "03C047D700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 247849, 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 { 35651, 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 {
                  "10498660 4 17677041326937028285",
                  "11089746 13 12829490376284477742",
                  "11287383 113 18408323293645173608",
                  "11806522 49 18413672404808251024",
                  "12119455 92 12612753518719543985",
                  "12236239 1 17132120129979074945",
                  "12403259 415 18342729732873165352",
                  "124424 183 8070024476103631127",
                  "12596602 18 15195278776899078167",
                  "12670546 177 18409735053716599708",
                  "12670546 56 16443056163325317096",
                  "128620 24 18411981347171247125",
                  "13167823 11 18262233318082305995",
                  "14251718 22 18335140907917970904",
                  "14350574 20 18272093785878719110",
                  "15196674 1 18340487772517850795",
                  "15961568 22 17604151540484610508",
                  "17834072 33 18413390951475149348",
                  "17834074 16 18413107260279723543",
                  "18186145 218 18268433438745118452",
                  "19141452 34 18272090530932137063",
                  "192875 21 16370732525706018085",
                  "19433438 38 18335416833527916316",
                  "200 152 18060420209661867699",
                  "20645477 70 18200880565674901670",
                  "20871999 31 18040987424616374253",
                  "21079973 296 18334579070382334387",
                  "21150785 3 18335432270690015438",
                  "21267235 1 18201165369161472358",
                  "221490 88 18267869552330727235",
                  "23402539 116 17603862295552584741",
                  "23402655 69 18342736273807280236",
                  "23557571 272 18260547801448973181",
                  "23559900 14 18052812555840183962",
                  "2871803 45 18334851702211286431",
                  "3268164 11 17312816048831879973",
                  "3545911 37 18342739628830710158",
                  "4214541 1 18340769243605958017",
                  "4325135 7 18410858780206505700",
                  "4990 188 18272092660692278662",
                  "5104073 3 18269833133910616800",
                  "5281201 14 18335144142112923140",
                  "58051976 378 18410572877118480303",
                  "69090 78 18411981364478028642",
                  "77779 3 18340487777008003429"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 32971, 10, -2 },
                  { 1109, 10, -2 },
                  { 18, 10, -1 },
                  { 8, 10, -1 },
                  { 309, 10, -2 },
                  { 3, 10, -2 },
                  { 3, 10, -2 },
                  { -155, 10, -2 },
                  { 85, 10, -2 },
                  { 51, 10, -2 },
                  { 36, 10, -2 },
                  { 16, 10, -2 },
                  { 18, 10, -2 },
                  { 65, 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 { 683238, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1906, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              97,
              19,
              100,
              94,
              53,
              81,
              96,
              27,
              76,
              101,
              6,
              78,
              98,
              40,
              85,
              3,
              55,
              39,
              102,
              104,
              93,
              68,
              88,
              90,
              103,
              17,
              10,
              108,
              109,
              82,
              58,
              37,
              9,
              87,
              18,
              62,
              67,
              72,
              65,
              23,
              14,
              16,
              63,
              111,
              84,
              105,
              59,
              113,
              26,
              12,
              92,
              73,
              66,
              35,
              52,
              22,
              75,
              47,
              50,
              33,
              56,
              21,
              70,
              57,
              80,
              69,
              61,
              60,
              112,
              51,
              95,
              83,
              89,
              34,
              30,
              15,
              44,
              45,
              13,
              7,
              42,
              86,
              25,
              48,
              46,
              5,
              41,
              11,
              8,
              20,
              110,
              54,
              107,
              32,
              24,
              91,
              99,
              114,
              71,
              28,
              4,
              43,
              31,
              106,
              38,
              29,
              36,
              64,
              2,
              74,
              49,
              79,
              77
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "19",
          "1 -0.08",
          "10 0.2",
          "11 0.23",
          "12 0.04",
          "13 0.66",
          "14 -0.15",
          "15 -0.15",
          "16 0.19",
          "17 -0.15",
          "2 -0.19",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.5",
          "3 -0.65",
          "4 -0.57",
          "5 -0.57",
          "7 0.18",
          "8 0.06"
        }
      },
      {
        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 {
          "7",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 9 hydrophobe",
          "3 3 4 13 anion",
          "5 1 5 10 11 12 rings",
          "6 11 12 14 15 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 17,
      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 2
    }
  }
}