PC-Compounds ::= {
  {
    id {
      id cid 13709
    },
    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 {
        s,
        s,
        s,
        p,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16
      },
      aid2 {
        4,
        11,
        12,
        13,
        4,
        5,
        6,
        14,
        15,
        13,
        16,
        12,
        10,
        11,
        12,
        13,
        17,
        18,
        19,
        20,
        21,
        22,
        23,
        24,
        25,
        26,
        27
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    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 {
              { -10813, 10, -4 },
              { 35709, 10, -4 },
              { -45162, 10, -4 },
              { -30874, 10, -4 },
              { -30969, 10, -4 },
              { -33687, 10, -4 },
              { 43029, 10, -4 },
              { 13516, 10, -4 },
              { 12681, 10, -4 },
              { 20878, 10, -4 },
              { -1164, 10, -4 },
              { 18671, 10, -4 },
              { 32913, 10, -4 },
              { -28875, 10, -4 },
              { -34556, 10, -4 },
              { 38704, 10, -4 },
              { -492, 10, -3 },
              { -2264, 10, -4 },
              { -2098, 10, -3 },
              { -259, 10, -2 },
              { -38166, 10, -4 },
              { -27152, 10, -4 },
              { -446, 10, -2 },
              { -32679, 10, -4 },
              { 47404, 10, -4 },
              { 34991, 10, -4 },
              { 31231, 10, -4 }
            },
            y {
              { 237, 10, -4 },
              { -1398, 10, -3 },
              { 3719, 10, -4 },
              { 2685, 10, -4 },
              { 155, 10, -2 },
              { -9002, 10, -4 },
              { 1183, 10, -3 },
              { -27775, 10, -4 },
              { -4501, 10, -4 },
              { 6539, 10, -4 },
              { -2679, 10, -4 },
              { -16706, 10, -4 },
              { 2954, 10, -4 },
              { 28612, 10, -4 },
              { -22588, 10, -4 },
              { 25154, 10, -4 },
              { -11723, 10, -4 },
              { 5742, 10, -4 },
              { 28729, 10, -4 },
              { 3505, 10, -3 },
              { 32454, 10, -4 },
              { -24927, 10, -4 },
              { -24683, 10, -4 },
              { -28881, 10, -4 },
              { 31712, 10, -4 },
              { 26176, 10, -4 },
              { 28419, 10, -4 }
            },
            z {
              { -9194, 10, -4 },
              { -3556, 10, -4 },
              { -15953, 10, -4 },
              { -2544, 10, -4 },
              { 7612, 10, -4 },
              { 8546, 10, -4 },
              { -1815, 10, -4 },
              { -605, 10, -4 },
              { 2566, 10, -4 },
              { 2238, 10, -4 },
              { 5752, 10, -4 },
              { -28, 10, -3 },
              { -789, 10, -4 },
              { 2631, 10, -4 },
              { 4581, 10, -4 },
              { 811, 10, -4 },
              { 10627, 10, -4 },
              { 12655, 10, -4 },
              { -4919, 10, -4 },
              { 10946, 10, -4 },
              { -1648, 10, -4 },
              { -3106, 10, -4 },
              { 82, 10, -3 },
              { 13317, 10, -4 },
              { -215, 10, -4 },
              { 11065, 10, -4 },
              { -6503, 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 "0000358D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 157259, 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 { 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 {
                  "10366900 7 18272079531056460585",
                  "10608611 8 18409731729237916968",
                  "11132069 177 17748825228394102397",
                  "12932764 1 17313948498231578131",
                  "14289901 80 18411700997481424875",
                  "14415576 193 18411704257772870596",
                  "15375358 24 18041270011441027279",
                  "15442244 35 17980199682195617098",
                  "17834072 33 18341604915461053071",
                  "17834074 16 18410295783077379359",
                  "18186145 218 18041564645944227538",
                  "201361 129 18340770338743243812",
                  "20279233 1 17748824077601485623",
                  "20645477 56 17968375655021645101",
                  "20645477 70 18272082760434407454",
                  "21709351 56 18270115704457376380",
                  "221490 88 18411429384203572570",
                  "23402539 116 17240757398152940510",
                  "23402655 69 18413387631391589710",
                  "23532345 1 18410006615729442965",
                  "23557571 272 18113901610625468087",
                  "23559900 14 18337384951005265810",
                  "5104073 3 18334859415455482354",
                  "58051976 378 18413668028299970918",
                  "633830 44 18202014204437169230",
                  "9709674 26 18270121189020350087"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 31123, 10, -2 },
                  { 957, 10, -2 },
                  { 288, 10, -2 },
                  { 99, 10, -2 },
                  { 13, 10, -2 },
                  { 51, 10, -2 },
                  { 24, 10, -2 },
                  { 258, 10, -2 },
                  { 135, 10, -2 },
                  { -35, 10, -2 },
                  { -49, 10, -2 },
                  { 112, 10, -2 },
                  { 2, 10, -2 },
                  { 35, 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 { 559316, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2053, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              21,
              56,
              17,
              6,
              49,
              19,
              30,
              55,
              29,
              47,
              44,
              23,
              25,
              40,
              16,
              45,
              9,
              3,
              24,
              26,
              53,
              18,
              32,
              15,
              42,
              13,
              57,
              37,
              41,
              31,
              36,
              39,
              10,
              46,
              60,
              52,
              14,
              5,
              38,
              28,
              7,
              11,
              35,
              2,
              34,
              48,
              27,
              51,
              20,
              54,
              58,
              8,
              12,
              50,
              33,
              43,
              59,
              4,
              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 -0.48",
          "10 -0.51",
          "11 0.53",
          "12 0.77",
          "13 0.74",
          "14 0.28",
          "15 0.28",
          "16 0.28",
          "2 -0.28",
          "3 -0.68",
          "4 1.47",
          "5 -0.55",
          "6 -0.55",
          "7 -0.43",
          "8 -0.57",
          "9 -0.3"
        }
      },
      {
        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 { 6, 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",
          "5 2 9 10 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}