PC-Compounds ::= {
  {
    id {
      id cid 8281
    },
    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 {
        s,
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        16,
        17,
        17,
        17
      },
      aid2 {
        2,
        3,
        5,
        7,
        13,
        13,
        20,
        10,
        30,
        31,
        8,
        9,
        11,
        18,
        12,
        19,
        11,
        12,
        21,
        22,
        15,
        15,
        16,
        17,
        23,
        24,
        25,
        26,
        27,
        28,
        29
      },
      order {
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
          28,
          29,
          30,
          31
        },
        conformers {
          {
            x {
              { 4264, 10, -4 },
              { 236, 10, -3 },
              { 9249, 10, -4 },
              { -18533, 10, -4 },
              { -10156, 10, -4 },
              { 41116, 10, -4 },
              { 15224, 10, -4 },
              { 22654, 10, -4 },
              { 16165, 10, -4 },
              { 32371, 10, -4 },
              { 31293, 10, -4 },
              { 24805, 10, -4 },
              { -19495, 10, -4 },
              { -37563, 10, -4 },
              { -30611, 10, -4 },
              { -48804, 10, -4 },
              { -34338, 10, -4 },
              { 21902, 10, -4 },
              { 10325, 10, -4 },
              { -1207, 10, -3 },
              { 37123, 10, -4 },
              { 25546, 10, -4 },
              { -32859, 10, -4 },
              { -51013, 10, -4 },
              { -4619, 10, -3 },
              { -57921, 10, -4 },
              { -37498, 10, -4 },
              { -39641, 10, -4 },
              { -23608, 10, -4 },
              { 4659, 10, -3 },
              { 41882, 10, -4 }
            },
            y {
              { -20351, 10, -4 },
              { -24422, 10, -4 },
              { -2977, 10, -3 },
              { -4699, 10, -4 },
              { -13198, 10, -4 },
              { 2631, 10, -3 },
              { -6486, 10, -4 },
              { -3893, 10, -4 },
              { 1536, 10, -4 },
              { 15247, 10, -4 },
              { 7059, 10, -4 },
              { 12485, 10, -4 },
              { -5905, 10, -4 },
              { 109, 10, -2 },
              { -278, 10, -4 },
              { 167, 10, -2 },
              { 18765, 10, -4 },
              { -10092, 10, -4 },
              { -421, 10, -4 },
              { -1434, 10, -3 },
              { 9118, 10, -4 },
              { 18797, 10, -4 },
              { -5584, 10, -4 },
              { 10485, 10, -4 },
              { 26707, 10, -4 },
              { 1737, 10, -3 },
              { 29203, 10, -4 },
              { 1462, 10, -3 },
              { 19174, 10, -4 },
              { 28334, 10, -4 },
              { 32258, 10, -4 }
            },
            z {
              { 58, 10, -4 },
              { -13729, 10, -4 },
              { 9893, 10, -4 },
              { -14265, 10, -4 },
              { 5899, 10, -4 },
              { 672, 10, -4 },
              { 242, 10, -4 },
              { 11629, 10, -4 },
              { -11001, 10, -4 },
              { 536, 10, -4 },
              { 11778, 10, -4 },
              { -10853, 10, -4 },
              { -2142, 10, -4 },
              { 3204, 10, -4 },
              { 6, 10, -1 },
              { 11325, 10, -4 },
              { -9248, 10, -4 },
              { 20509, 10, -4 },
              { -1994, 10, -3 },
              { 1594, 10, -3 },
              { 20719, 10, -4 },
              { -19672, 10, -4 },
              { 15225, 10, -4 },
              { 20066, 10, -4 },
              { 14907, 10, -4 },
              { 5303, 10, -4 },
              { -8119, 10, -4 },
              { -1788, 10, -3 },
              { -11351, 10, -4 },
              { 8931, 10, -4 },
              { -7471, 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 "0000205900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 344393, 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 { 40615, 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 {
                  "10382601 240 18261959544076597272",
                  "10465860 228 18338235964108975858",
                  "10498660 4 18131072640804021297",
                  "10681291 71 18336558182458873204",
                  "10980938 120 18341612556250044229",
                  "11640471 11 18200859725960428711",
                  "12363563 72 8286203842297090057",
                  "12633257 1 16009031743067435120",
                  "12892183 10 16805316691196998009",
                  "13134695 92 17831566583556502230",
                  "14123255 52 18411703209437171713",
                  "14251764 30 13623802770879664440",
                  "15342168 16 18271530797788011585",
                  "15775835 57 18341611542131457705",
                  "1741750 31 18266741457816720696",
                  "17834072 32 18341614883727420512",
                  "1798214 55 18412832378014716617",
                  "18186145 218 18201445765457482196",
                  "18915474 69 10591768705228790264",
                  "20291156 8 8935005875433554233",
                  "20361792 2 9295296035966889675",
                  "20621476 13 18119515545156743461",
                  "20671657 1 18337677390891116671",
                  "21041028 32 17831855746761757002",
                  "21524375 3 18411978104508199679",
                  "21713013 43 14548449310345462877",
                  "21731228 192 18187364371659452762",
                  "21731516 1 9151179791313222263",
                  "22182937 141 18195251241543186273",
                  "22646028 28 8935005871159809401",
                  "23558518 356 18262238957612294514",
                  "305870 269 18408598154298616202",
                  "31174 14 17971193621455732827",
                  "474 4 18410008819337855089",
                  "49207404 50 18115042818080538761",
                  "568465 68 14129599113208645088",
                  "633830 44 18342458144678515884",
                  "6442390 28 18338253655528135315",
                  "7364860 26 18198626523218264286",
                  "7808743 9 18267307727717220832",
                  "960060 61 10951754262818919713"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 32613, 10, -2 },
                  { 794, 10, -2 },
                  { 28, 10, -1 },
                  { 132, 10, -2 },
                  { 632, 10, -2 },
                  { 86, 10, -2 },
                  { -13, 10, -2 },
                  { -76, 10, -1 },
                  { 192, 10, -2 },
                  { -132, 10, -2 },
                  { -2, 10, -2 },
                  { -1, 10, -2 },
                  { 6, 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 { 655722, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1917, 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,
              16,
              31,
              25,
              21,
              29,
              28,
              13,
              38,
              22,
              26,
              20,
              39,
              19,
              15,
              34,
              7,
              18,
              27,
              37,
              36,
              44,
              30,
              2,
              17,
              6,
              24,
              14,
              23,
              33,
              5,
              40,
              43,
              3,
              10,
              41,
              8,
              42,
              35,
              32,
              12,
              9,
              11,
              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 {
          "25",
          "1 1.45",
          "10 0.1",
          "11 -0.15",
          "12 -0.15",
          "13 0.79",
          "14 -0.28",
          "15 -0.14",
          "16 0.14",
          "17 0.14",
          "18 0.15",
          "19 0.15",
          "2 -0.65",
          "20 0.42",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "3 -0.65",
          "30 0.4",
          "31 0.4",
          "4 -0.57",
          "5 -0.79",
          "6 -0.9",
          "7 -0.01",
          "8 -0.15",
          "9 -0.15"
        }
      },
      {
        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 { 4, 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 {
          "8",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 cation",
          "1 6 donor",
          "3 14 16 17 hydrophobe",
          "6 7 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 17,
      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 2
    }
  }
}