PC-Compounds ::= {
  {
    id {
      id cid 34521
    },
    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,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        15
      },
      aid2 {
        5,
        9,
        8,
        25,
        9,
        6,
        7,
        9,
        6,
        8,
        16,
        17,
        18,
        10,
        11,
        19,
        20,
        12,
        21,
        13,
        22,
        14,
        15,
        14,
        23,
        24,
        26,
        27,
        28
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        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,
          28
        },
        conformers {
          {
            x {
              { -26922, 10, -4 },
              { -4576, 10, -3 },
              { -12429, 10, -4 },
              { -5176, 10, -4 },
              { -26488, 10, -4 },
              { -11844, 10, -4 },
              { 8886, 10, -4 },
              { -32108, 10, -4 },
              { -14333, 10, -4 },
              { 16716, 10, -4 },
              { 14959, 10, -4 },
              { 30487, 10, -4 },
              { 28731, 10, -4 },
              { 36495, 10, -4 },
              { 38786, 10, -4 },
              { -32564, 10, -4 },
              { -8881, 10, -4 },
              { -9573, 10, -4 },
              { -26921, 10, -4 },
              { -31463, 10, -4 },
              { 12392, 10, -4 },
              { 9544, 10, -4 },
              { 33419, 10, -4 },
              { 47216, 10, -4 },
              { -46219, 10, -4 },
              { 48251, 10, -4 },
              { 33558, 10, -4 },
              { 41022, 10, -4 }
            },
            y {
              { -7025, 10, -4 },
              { 8829, 10, -4 },
              { -23755, 10, -4 },
              { -14, 10, -2 },
              { 7313, 10, -4 },
              { 10606, 10, -4 },
              { -2066, 10, -4 },
              { 12517, 10, -4 },
              { -11876, 10, -4 },
              { 948, 10, -3 },
              { -1428, 10, -3 },
              { 8819, 10, -4 },
              { -1494, 10, -3 },
              { -339, 10, -3 },
              { 21168, 10, -4 },
              { 10884, 10, -4 },
              { 19422, 10, -4 },
              { 12147, 10, -4 },
              { 8255, 10, -4 },
              { 23426, 10, -4 },
              { 19131, 10, -4 },
              { -23601, 10, -4 },
              { -24443, 10, -4 },
              { -4051, 10, -4 },
              { -871, 10, -4 },
              { 20094, 10, -4 },
              { 29746, 10, -4 },
              { 23345, 10, -4 }
            },
            z {
              { 5204, 10, -4 },
              { -8709, 10, -4 },
              { 26, 10, -3 },
              { 3003, 10, -4 },
              { 533, 10, -3 },
              { 728, 10, -3 },
              { 843, 10, -4 },
              { -7829, 10, -4 },
              { 2454, 10, -4 },
              { 1783, 10, -4 },
              { -2229, 10, -4 },
              { -332, 10, -4 },
              { -4341, 10, -4 },
              { -3395, 10, -4 },
              { 678, 10, -4 },
              { 13716, 10, -4 },
              { 1525, 10, -4 },
              { 1789, 10, -3 },
              { -1648, 10, -3 },
              { -8354, 10, -4 },
              { 4249, 10, -4 },
              { -3131, 10, -4 },
              { -6724, 10, -4 },
              { -5049, 10, -4 },
              { -8185, 10, -4 },
              { -4728, 10, -4 },
              { -3685, 10, -4 },
              { 1117, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "000086D900000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 435751, 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 { 25371, 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 {
                  "10608611 8 18410013255949576352",
                  "10922523 26 18260554419771666348",
                  "11471102 20 18412545375673130180",
                  "11543360 7 15123509250412031504",
                  "12500047 106 18409445920834279468",
                  "12670546 177 18271232872832837045",
                  "12932764 1 17967819327448812698",
                  "13380535 76 18341894073828638510",
                  "13897977 150 18341897419687134096",
                  "14144814 61 18341902852831085826",
                  "14325111 11 18340211885757738064",
                  "14897335 6 18412260649100188768",
                  "14911166 2 18339930299011800486",
                  "15219456 202 18409733975621811784",
                  "15279308 100 18335424521587928598",
                  "15442244 35 18125729985102812106",
                  "15775835 57 17968097482157386051",
                  "16945 1 18269848527390065386",
                  "18186145 218 18340776935491192137",
                  "18619055 16 18341895177603221402",
                  "200 152 17703503311878921853",
                  "20201158 50 18271248222682241214",
                  "20279233 1 18410294705182649120",
                  "20449540 30 18198349639566815977",
                  "20528008 55 18411699876489581653",
                  "20645477 56 18261110802804825749",
                  "20645477 70 18272092664845094150",
                  "21501502 16 18341333378933429746",
                  "23382010 3 18269818909416774965",
                  "23402539 116 18059007272642996837",
                  "23402655 69 18272647905342781549",
                  "23559900 14 18343300341190852250",
                  "25 1 18264768753631128501",
                  "2748010 2 18341061812430381678",
                  "3248919 1 17632024069721270490",
                  "4028521 119 18334856108499663605",
                  "5104073 3 18409735075138754282",
                  "633830 44 18128825148995144325",
                  "69090 78 18411134723550285855",
                  "7364860 26 18272377438868241342",
                  "74978 22 18411705361484695482",
                  "8030462 33 17632300059929785816",
                  "93112 12 18411986853604131180",
                  "9709674 26 18341620329819707406"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 2861, 10, -1 },
                  { 732, 10, -2 },
                  { 204, 10, -2 },
                  { 78, 10, -2 },
                  { 156, 10, -2 },
                  { 35, 10, -2 },
                  { -4, 10, -2 },
                  { -299, 10, -2 },
                  { -153, 10, -2 },
                  { -78, 10, -2 },
                  { -5, 10, -2 },
                  { 41, 10, -2 },
                  { -12, 10, -2 },
                  { 59, 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 { 605451, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1609, 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,
              17,
              7,
              11,
              16,
              4,
              9,
              13,
              6,
              15,
              10,
              8,
              3,
              12,
              18,
              5,
              14,
              1
            }
          }
        }
      }
    },
    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 -0.15",
          "12 -0.14",
          "13 -0.15",
          "14 -0.15",
          "15 0.14",
          "2 -0.68",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.4",
          "3 -0.57",
          "4 -0.48",
          "5 0.28",
          "6 0.3",
          "7 0.12",
          "8 0.28",
          "9 0.78"
        }
      },
      {
        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 { 28, 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 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "5 1 4 5 6 9 rings",
          "6 7 10 11 12 13 14 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
    }
  }
}