PC-Compounds ::= {
  {
    id {
      id cid 54687269
    },
    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,
        30,
        31
      },
      element {
        o,
        o,
        o,
        o,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        14,
        15,
        16,
        16
      },
      aid2 {
        5,
        7,
        10,
        17,
        15,
        31,
        17,
        6,
        8,
        18,
        11,
        19,
        20,
        12,
        13,
        21,
        22,
        23,
        10,
        14,
        15,
        12,
        24,
        25,
        26,
        27,
        14,
        28,
        29,
        16,
        17,
        30
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 6,
        bottom 8,
        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,
          30,
          31
        },
        conformers {
          {
            x {
              { -25759, 10, -4 },
              { 20954, 10, -4 },
              { 29943, 10, -4 },
              { 43333, 10, -4 },
              { -34921, 10, -4 },
              { -49003, 10, -4 },
              { -13007, 10, -4 },
              { -34279, 10, -4 },
              { 13413, 10, -4 },
              { 10614, 10, -4 },
              { -49821, 10, -4 },
              { -2389, 10, -4 },
              { -10532, 10, -4 },
              { 2567, 10, -4 },
              { 27461, 10, -4 },
              { 37126, 10, -4 },
              { 34301, 10, -4 },
              { -32447, 10, -4 },
              { -52038, 10, -4 },
              { -56167, 10, -4 },
              { -36339, 10, -4 },
              { -24277, 10, -4 },
              { -41479, 10, -4 },
              { -46778, 10, -4 },
              { -60104, 10, -4 },
              { -43436, 10, -4 },
              { -4191, 10, -4 },
              { -18673, 10, -4 },
              { 413, 10, -3 },
              { 47557, 10, -4 },
              { 39557, 10, -4 }
            },
            y {
              { 546, 10, -3 },
              { 14859, 10, -4 },
              { -25283, 10, -4 },
              { 19596, 10, -4 },
              { 335, 10, -3 },
              { 1552, 10, -4 },
              { 1071, 10, -4 },
              { 15288, 10, -4 },
              { -8184, 10, -4 },
              { 5287, 10, -4 },
              { -10093, 10, -4 },
              { 10025, 10, -4 },
              { -12437, 10, -4 },
              { -17041, 10, -4 },
              { -11993, 10, -4 },
              { -2816, 10, -4 },
              { 11359, 10, -4 },
              { -5679, 10, -4 },
              { 10652, 10, -4 },
              { -34, 10, -4 },
              { 24625, 10, -4 },
              { 1629, 10, -3 },
              { 14278, 10, -4 },
              { -1945, 10, -3 },
              { -11298, 10, -4 },
              { -8455, 10, -4 },
              { 2057, 10, -3 },
              { -19635, 10, -4 },
              { -27654, 10, -4 },
              { -5542, 10, -4 },
              { -26437, 10, -4 }
            },
            z {
              { 501, 10, -3 },
              { 279, 10, -3 },
              { -4947, 10, -4 },
              { 2325, 10, -4 },
              { -5728, 10, -4 },
              { -19, 10, -4 },
              { 3221, 10, -4 },
              { -1516, 10, -3 },
              { -538, 10, -4 },
              { 1938, 10, -4 },
              { 9762, 10, -4 },
              { 3792, 10, -4 },
              { 857, 10, -4 },
              { -989, 10, -4 },
              { -2347, 10, -4 },
              { -1359, 10, -4 },
              { 1392, 10, -4 },
              { -11452, 10, -4 },
              { 5303, 10, -4 },
              { -8162, 10, -4 },
              { -981, 10, -3 },
              { -19506, 10, -4 },
              { -23341, 10, -4 },
              { 4966, 10, -4 },
              { 13319, 10, -4 },
              { 18498, 10, -4 },
              { 5682, 10, -4 },
              { 596, 10, -4 },
              { -2774, 10, -4 },
              { -2615, 10, -4 },
              { -5887, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0342762500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 534258, 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 { 30472, 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 18335135380094808861",
                  "10646746 165 17894905179292798389",
                  "10967382 1 18413390938664100498",
                  "11471102 20 18413670210333131236",
                  "12032990 46 18410299068985635315",
                  "12236239 1 17346884446915307657",
                  "12403259 415 18260831466827154893",
                  "12670546 56 16443331057868856793",
                  "13380535 76 18412261770350624570",
                  "13583140 156 16806423933971336165",
                  "13760787 5 18060135419128594999",
                  "14897335 6 18341890827038746738",
                  "15196674 1 18411702067381682641",
                  "15219456 202 18335136475569724293",
                  "15536298 74 18272652333443260614",
                  "15961568 22 17168432669923847780",
                  "16945 1 18341902848868583594",
                  "18186145 218 18262520282243043797",
                  "19026448 4 18186801348997360583",
                  "200 152 17846213323967807984",
                  "20645477 56 18335978791317836776",
                  "20645477 70 18272092664929542086",
                  "21267235 1 18343030960509770134",
                  "221490 88 18338520724751654479",
                  "23402539 116 17275384291881565857",
                  "23402655 69 18273492356095386781",
                  "23557571 272 17821729408258427789",
                  "23559900 14 18265890259713185122",
                  "25 1 18413101779721936852",
                  "2748010 2 18339935912571122278",
                  "3268164 11 16950274110228753663",
                  "33824 294 18410856560098985506",
                  "3545911 37 18411422842862365976",
                  "42630746 31 18343301470165734346",
                  "449060 62 18273498991877608480",
                  "5104073 3 18336548222798648465",
                  "5281201 14 18261676978215214413",
                  "633830 44 18059582330282974357",
                  "69090 78 18412542137062352887",
                  "7364860 26 18272090466402022030",
                  "77779 3 18411983533879312905"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 32637, 10, -2 },
                  { 937, 10, -2 },
                  { 197, 10, -2 },
                  { 87, 10, -2 },
                  { 573, 10, -2 },
                  { 34, 10, -2 },
                  { -14, 10, -2 },
                  { -118, 10, -2 },
                  { 21, 10, -2 },
                  { -152, 10, -2 },
                  { -23, 10, -2 },
                  { 75, 10, -2 },
                  { -14, 10, -2 },
                  { 131, 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 { 691122, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 183, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              2,
              19,
              8,
              14,
              22,
              20,
              15,
              6,
              16,
              21,
              9,
              10,
              18,
              13,
              7,
              5,
              11,
              17,
              3,
              12,
              4
            }
          }
        }
      }
    },
    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 -0.36",
          "10 0.08",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 0.05",
          "16 -0.14",
          "17 0.71",
          "2 -0.23",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.53",
          "30 0.15",
          "31 0.45",
          "4 -0.57",
          "5 0.28",
          "7 0.08",
          "9 0.03"
        }
      },
      {
        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 { 3, 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 {
          "6",
          "1 1 acceptor",
          "1 11 hydrophobe",
          "1 3 donor",
          "1 4 acceptor",
          "6 2 9 10 15 16 17 rings",
          "6 7 9 10 12 13 14 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 3
    }
  }
}