PC-Compounds ::= {
  {
    id {
      id cid 9477
    },
    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 {
        cl,
        cl,
        cl,
        s,
        p,
        o,
        o,
        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,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        16
      },
      aid2 {
        12,
        15,
        17,
        5,
        6,
        7,
        8,
        10,
        11,
        9,
        18,
        19,
        20,
        21,
        22,
        12,
        13,
        14,
        23,
        24,
        16,
        15,
        25,
        26,
        27,
        28,
        17,
        17,
        29
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 4,
        top 6,
        bottom 7,
        below 8,
        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 {
              { 1248, 10, -3 },
              { 25086, 10, -4 },
              { 48935, 10, -4 },
              { -18743, 10, -4 },
              { -19943, 10, -4 },
              { -7433, 10, -4 },
              { -21992, 10, -4 },
              { -33367, 10, -4 },
              { -31595, 10, -4 },
              { 5709, 10, -4 },
              { -34066, 10, -4 },
              { 15934, 10, -4 },
              { 8682, 10, -4 },
              { -3317, 10, -3 },
              { 21984, 10, -4 },
              { 29237, 10, -4 },
              { 32262, 10, -4 },
              { -33801, 10, -4 },
              { -42922, 10, -4 },
              { -39836, 10, -4 },
              { -31417, 10, -4 },
              { -22238, 10, -4 },
              { -3564, 10, -3 },
              { -42484, 10, -4 },
              { 897, 10, -4 },
              { -42346, 10, -4 },
              { -31473, 10, -4 },
              { -24711, 10, -4 },
              { 37241, 10, -4 }
            },
            y {
              { 3164, 10, -3 },
              { -28362, 10, -4 },
              { -6789, 10, -4 },
              { 1697, 10, -4 },
              { 2613, 10, -4 },
              { 9451, 10, -4 },
              { -11226, 10, -4 },
              { 12818, 10, -4 },
              { 27461, 10, -4 },
              { 5743, 10, -4 },
              { -18552, 10, -4 },
              { 15054, 10, -4 },
              { -7604, 10, -4 },
              { -30891, 10, -4 },
              { -11669, 10, -4 },
              { 10989, 10, -4 },
              { -2372, 10, -4 },
              { 11735, 10, -4 },
              { 9304, 10, -4 },
              { 33355, 10, -4 },
              { 29023, 10, -4 },
              { 31375, 10, -4 },
              { -2143, 10, -3 },
              { -124, 10, -2 },
              { -15046, 10, -4 },
              { -36807, 10, -4 },
              { -28108, 10, -4 },
              { -37148, 10, -4 },
              { 18256, 10, -4 }
            },
            z {
              { -6996, 10, -4 },
              { 477, 10, -3 },
              { 1096, 10, -4 },
              { 24, 10, -1 },
              { 4583, 10, -4 },
              { -3128, 10, -4 },
              { -3674, 10, -4 },
              { -1755, 10, -4 },
              { 1658, 10, -4 },
              { -2156, 10, -4 },
              { -256, 10, -3 },
              { -3744, 10, -4 },
              { 464, 10, -4 },
              { -11283, 10, -4 },
              { 1505, 10, -4 },
              { -2703, 10, -4 },
              { -79, 10, -4 },
              { -12649, 10, -4 },
              { 2279, 10, -4 },
              { -2478, 10, -4 },
              { 12481, 10, -4 },
              { -244, 10, -3 },
              { 7876, 10, -4 },
              { -5844, 10, -4 },
              { 1671, 10, -4 },
              { -10647, 10, -4 },
              { -21736, 10, -4 },
              { -8246, 10, -4 },
              { -3941, 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 "0000250500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 24374, 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 { 5074, 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 {
                  "10616163 171 18413106164921034799",
                  "11578080 2 17773581897184011385",
                  "11806522 49 18338793550101925110",
                  "12500047 106 18270392785424287937",
                  "12596599 1 18058747835412403494",
                  "14178342 30 18339061749060274544",
                  "14787075 74 17269183252549017048",
                  "15099037 8 18340485672590053471",
                  "15442244 35 18337669689987887461",
                  "15852999 172 17559112073691732423",
                  "16945 1 18189630508321852816",
                  "19141452 34 18268147565500285734",
                  "19433438 48 18341901787584556322",
                  "200 152 18341327898454965751",
                  "20645477 70 18194120703351316622",
                  "21501502 16 18334860549316551605",
                  "21524375 3 18043254531535811661",
                  "21634736 98 18124032592389534094",
                  "221490 88 18190745425823350110",
                  "2306618 200 18131077030439582273",
                  "23402539 116 17385722461693810564",
                  "23557571 272 17632580456859012619",
                  "23558518 356 17968948624643280985",
                  "23559900 14 18340753949069252369",
                  "23598288 3 17917428765577547213",
                  "23622692 118 18341606079080815519",
                  "2748010 2 16896800164811686622",
                  "2871803 45 18265325282413841887",
                  "34934 24 18262798441605274280",
                  "46194498 28 16957011019910135863",
                  "58051976 100 18409168814071430711",
                  "58051976 378 18049726518531504548",
                  "633830 44 17530977860518101726",
                  "69090 78 18336264527577253857",
                  "6992083 37 18339935796348549049",
                  "74978 22 18411984628737524189",
                  "7832392 63 18337671918938991372",
                  "81228 2 17681847198157910376"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 35142, 10, -2 },
                  { 757, 10, -2 },
                  { 354, 10, -2 },
                  { 119, 10, -2 },
                  { 21, 10, -1 },
                  { 19, 10, -2 },
                  { -8, 10, -1 },
                  { 238, 10, -2 },
                  { 34, 10, -2 },
                  { -173, 10, -2 },
                  { 109, 10, -2 },
                  { -1, 10, 0 },
                  { 16, 10, -2 },
                  { -147, 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 { 65582, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2245, 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 "2012.02.08"
            },
            value ivec {
              1,
              24,
              53,
              33,
              20,
              47,
              50,
              56,
              54,
              34,
              49,
              48,
              19,
              51,
              6,
              44,
              23,
              5,
              16,
              35,
              43,
              36,
              52,
              12,
              32,
              11,
              31,
              25,
              55,
              26,
              29,
              30,
              39,
              37,
              14,
              45,
              15,
              41,
              40,
              4,
              13,
              46,
              42,
              38,
              9,
              10,
              3,
              28,
              27,
              2,
              18,
              17,
              8,
              21,
              7,
              22
            }
          }
        }
      }
    },
    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 -0.18",
          "10 0.08",
          "11 0.28",
          "12 0.18",
          "13 -0.15",
          "15 0.18",
          "16 -0.15",
          "17 0.18",
          "2 -0.18",
          "25 0.15",
          "29 0.15",
          "3 -0.18",
          "4 -0.68",
          "5 1.22",
          "6 -0.35",
          "7 -0.55"
        }
      },
      {
        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 { 5, 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 {
          "1",
          "6 10 12 13 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 1
    }
  }
}