PC-Compounds ::= {
  {
    id {
      id cid 192599
    },
    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
      },
      element {
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        13,
        13,
        13
      },
      aid2 {
        7,
        9,
        8,
        27,
        28,
        6,
        7,
        11,
        5,
        8,
        14,
        15,
        10,
        12,
        9,
        16,
        17,
        10,
        13,
        18,
        19,
        20,
        21,
        12,
        22,
        23,
        24,
        25,
        26
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 2,
        top 4,
        bottom 13,
        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
        },
        conformers {
          {
            x {
              { 24939, 10, -4 },
              { -44395, 10, -4 },
              { 18826, 10, -4 },
              { -21814, 10, -4 },
              { -7543, 10, -4 },
              { 33425, 10, -4 },
              { 14748, 10, -4 },
              { -30705, 10, -4 },
              { 35715, 10, -4 },
              { 1664, 10, -4 },
              { 9833, 10, -4 },
              { -349, 10, -3 },
              { -31201, 10, -4 },
              { -25966, 10, -4 },
              { -22254, 10, -4 },
              { 38661, 10, -4 },
              { 36438, 10, -4 },
              { -26778, 10, -4 },
              { 45267, 10, -4 },
              { 35738, 10, -4 },
              { -1302, 10, -4 },
              { 12987, 10, -4 },
              { -10663, 10, -4 },
              { -383, 10, -2 },
              { -34287, 10, -4 },
              { -2148, 10, -3 },
              { -48405, 10, -4 },
              { -5026, 10, -3 }
            },
            y {
              { -15423, 10, -4 },
              { -7782, 10, -4 },
              { 6772, 10, -4 },
              { -2888, 10, -4 },
              { 366, 10, -4 },
              { 7287, 10, -4 },
              { -6464, 10, -4 },
              { -4233, 10, -4 },
              { -7254, 10, -4 },
              { -9951, 10, -4 },
              { 17086, 10, -4 },
              { 13799, 10, -4 },
              { 8686, 10, -4 },
              { 4765, 10, -4 },
              { -12237, 10, -4 },
              { 96, 10, -2 },
              { 14284, 10, -4 },
              { -12254, 10, -4 },
              { -1106, 10, -3 },
              { -8285, 10, -4 },
              { -20371, 10, -4 },
              { 27455, 10, -4 },
              { 21814, 10, -4 },
              { 7802, 10, -4 },
              { 1723, 10, -3 },
              { 10964, 10, -4 },
              { -353, 10, -4 },
              { -8437, 10, -4 }
            },
            z {
              { 1075, 10, -4 },
              { 233, 10, -4 },
              { -22, 10, -3 },
              { -8497, 10, -4 },
              { -5587, 10, -4 },
              { 2088, 10, -4 },
              { -949, 10, -4 },
              { 4088, 10, -4 },
              { 6239, 10, -4 },
              { -3676, 10, -4 },
              { -2198, 10, -4 },
              { -484, 10, -3 },
              { 12246, 10, -4 },
              { -15206, 10, -4 },
              { -1426, 10, -3 },
              { -7244, 10, -4 },
              { 9924, 10, -4 },
              { 10451, 10, -4 },
              { 2474, 10, -4 },
              { 17167, 10, -4 },
              { -4243, 10, -4 },
              { -1799, 10, -4 },
              { -6434, 10, -4 },
              { 20556, 10, -4 },
              { 612, 10, -3 },
              { 16725, 10, -4 },
              { -5484, 10, -4 },
              { 8544, 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 "0002F05700000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 274795, 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 { 25474, 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 {
                  "10219947 1 18409729573111554390",
                  "10980938 120 18411985775461896796",
                  "11471102 20 18335696169610894284",
                  "11471102 22 18334303075493613185",
                  "11543360 7 14779559967234551454",
                  "12032990 46 18335700499317886070",
                  "12251169 10 18342739641293690383",
                  "13296908 3 18041273283815593140",
                  "13581323 91 17060338543719784903",
                  "13705890 14 15140680259183683066",
                  "14144814 61 18342176665528111353",
                  "14251717 144 18408321111854755527",
                  "14252887 29 18412549794888879890",
                  "15309172 13 18343014493204178902",
                  "15375462 478 18131071541444977765",
                  "15501101 241 18333731338090046716",
                  "15775835 57 17632302280538621721",
                  "16945 1 18337099151112253324",
                  "17844478 74 17967248680708366228",
                  "200 152 18200864163342082207",
                  "20201158 50 18040154024065541675",
                  "20279233 1 17240481424913174547",
                  "20281407 28 17385726893720316835",
                  "20559304 39 18201164337878652361",
                  "20645477 70 18262223444121382119",
                  "20871998 22 18340491041315199358",
                  "21501925 9 18409727378615296665",
                  "22445834 79 18342457045319900979",
                  "22485316 2 17821723949043634475",
                  "23463225 33 18410012130509785404",
                  "23557571 272 15792000178195301508",
                  "23559900 14 8502078709343878602",
                  "2748010 2 18122611774389855820",
                  "4047638 21 12535632686546995927"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 25668, 10, -2 },
                  { 659, 10, -2 },
                  { 148, 10, -2 },
                  { 89, 10, -2 },
                  { 305, 10, -2 },
                  { 25, 10, -2 },
                  { -9, 10, -2 },
                  { -136, 10, -2 },
                  { -178, 10, -2 },
                  { -52, 10, -2 },
                  { 3, 10, -2 },
                  { 43, 10, -2 },
                  { 9, 10, -2 },
                  { -39, 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 { 541841, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1463, 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 {
              2,
              6,
              9,
              3,
              8,
              4,
              5,
              10,
              11,
              1,
              7
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "17",
          "1 -0.36",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "2 -0.99",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "27 0.36",
          "28 0.36",
          "3 -0.14",
          "4 0.14",
          "5 -0.14",
          "6 0.14",
          "7 0.08",
          "8 0.27",
          "9 0.28"
        }
      },
      {
        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 { 26, 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 {
          "5",
          "1 1 acceptor",
          "1 2 cation",
          "1 2 donor",
          "5 1 3 6 7 9 rings",
          "6 3 5 7 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 13,
      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
    }
  }
}