PC-Compounds ::= {
  {
    id {
      id cid 25541630
    },
    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,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        21,
        22,
        22,
        22
      },
      aid2 {
        3,
        4,
        7,
        16,
        15,
        21,
        14,
        8,
        14,
        25,
        9,
        10,
        9,
        12,
        23,
        13,
        24,
        14,
        15,
        17,
        13,
        26,
        27,
        18,
        28,
        29,
        30,
        19,
        31,
        20,
        32,
        20,
        33,
        34,
        22,
        35,
        36,
        37,
        38,
        39
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39
        },
        conformers {
          {
            x {
              { 45791, 10, -4 },
              { -23991, 10, -4 },
              { 39917, 10, -4 },
              { 57336, 10, -4 },
              { -1466, 10, -3 },
              { -3562, 10, -4 },
              { 33374, 10, -4 },
              { 10051, 10, -4 },
              { 19971, 10, -4 },
              { 36858, 10, -4 },
              { -2768, 10, -3 },
              { 13535, 10, -4 },
              { 26939, 10, -4 },
              { -14852, 10, -4 },
              { -31833, 10, -4 },
              { 50262, 10, -4 },
              { -35855, 10, -4 },
              { -44158, 10, -4 },
              { -4818, 10, -3 },
              { -52332, 10, -4 },
              { -25091, 10, -4 },
              { -1184, 10, -3 },
              { 1717, 10, -3 },
              { 47234, 10, -4 },
              { -5186, 10, -4 },
              { 6446, 10, -4 },
              { 29666, 10, -4 },
              { 58098, 10, -4 },
              { 54001, 10, -4 },
              { 41486, 10, -4 },
              { -32738, 10, -4 },
              { -47934, 10, -4 },
              { -5455, 10, -3 },
              { -61961, 10, -4 },
              { -27394, 10, -4 },
              { -32917, 10, -4 },
              { -8997, 10, -4 },
              { -387, 10, -3 },
              { -12347, 10, -4 }
            },
            y {
              { -9055, 10, -4 },
              { -13249, 10, -4 },
              { -22169, 10, -4 },
              { -7792, 10, -4 },
              { 22935, 10, -4 },
              { 5158, 10, -4 },
              { 1727, 10, -4 },
              { 7769, 10, -4 },
              { -841, 10, -4 },
              { 12906, 10, -4 },
              { 7166, 10, -4 },
              { 18948, 10, -4 },
              { 21518, 10, -4 },
              { 12542, 10, -4 },
              { -5537, 10, -4 },
              { -2431, 10, -4 },
              { 14902, 10, -4 },
              { -10504, 10, -4 },
              { 9933, 10, -4 },
              { -2768, 10, -4 },
              { -27386, 10, -4 },
              { -33775, 10, -4 },
              { -9499, 10, -4 },
              { 15142, 10, -4 },
              { -3208, 10, -4 },
              { 26067, 10, -4 },
              { 30229, 10, -4 },
              { -8757, 10, -4 },
              { 7741, 10, -4 },
              { -2536, 10, -4 },
              { 24811, 10, -4 },
              { -20199, 10, -4 },
              { 1596, 10, -3 },
              { -6601, 10, -4 },
              { -3023, 10, -3 },
              { -31136, 10, -4 },
              { -31262, 10, -4 },
              { -30018, 10, -4 },
              { -44657, 10, -4 }
            },
            z {
              { 5983, 10, -4 },
              { -1028, 10, -3 },
              { 8361, 10, -4 },
              { -2799, 10, -4 },
              { -9322, 10, -4 },
              { 1233, 10, -4 },
              { 121, 10, -4 },
              { -1692, 10, -4 },
              { 3006, 10, -4 },
              { -746, 10, -3 },
              { 1767, 10, -4 },
              { -9272, 10, -4 },
              { -12155, 10, -4 },
              { -2548, 10, -4 },
              { -2232, 10, -4 },
              { 21874, 10, -4 },
              { 10008, 10, -4 },
              { 201, 10, -3 },
              { 14252, 10, -4 },
              { 10251, 10, -4 },
              { -8766, 10, -4 },
              { -1234, 10, -3 },
              { 8955, 10, -4 },
              { -977, 10, -3 },
              { 6804, 10, -4 },
              { -13252, 10, -4 },
              { -18043, 10, -4 },
              { 261, 10, -2 },
              { 20556, 10, -4 },
              { 28366, 10, -4 },
              { 13211, 10, -4 },
              { -1096, 10, -4 },
              { 20659, 10, -4 },
              { 13501, 10, -4 },
              { 158, 10, -3 },
              { -15452, 10, -4 },
              { -22612, 10, -4 },
              { -5834, 10, -4 },
              { -11383, 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 "0185BBFE00000009"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 641955, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 3554, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10616163 171 18198069277028956703",
                  "11045977 3 17417804054887025130",
                  "12107183 9 18047760286577414825",
                  "12236239 1 18409738377879303417",
                  "12422481 6 18265339404350336875",
                  "12553582 1 18260541213137627678",
                  "12596602 18 17847058887438878978",
                  "12633257 1 18202005447146630085",
                  "13167823 11 18408889555039537512",
                  "13551218 46 18337112276474586403",
                  "13583140 156 17987210331992006216",
                  "14739800 52 17845089760930435384",
                  "15238133 3 17632028467515081297",
                  "15250474 111 18340202015580539886",
                  "15375358 24 15698284403886860633",
                  "15537594 2 18188219791969502828",
                  "16110190 28 18411702110283960860",
                  "16120349 306 18341601595072317811",
                  "17857418 61 18260264148691429488",
                  "1813 80 17603591798601785076",
                  "19377110 9 18336261366312746608",
                  "20028762 73 18335138708737304842",
                  "20261772 1 18410012130668099362",
                  "20281475 54 18338796831140519085",
                  "20554085 129 17273977948533819833",
                  "20645477 70 17531250573735388840",
                  "21267235 1 18260278433731595832",
                  "23366157 5 17908421703826037321",
                  "23503953 91 18343582953737732456",
                  "235170 7 13912322348400953258",
                  "23559900 14 16660655097608767168",
                  "23596394 208 14346067603931710688",
                  "23728640 28 18201722907445798087",
                  "25147074 1 18263081192498644812",
                  "2838139 119 12677251885356481947",
                  "338550 245 18411426102732527238",
                  "351380 3 18114181917545024402",
                  "5104073 3 18409454716854008121",
                  "5281201 14 16225766332831322572",
                  "5364581 5 17629459046838799664",
                  "5385378 56 17914352177941249921",
                  "5924683 9 17417518233329915183",
                  "602551 16 18130503115255344754",
                  "7064713 232 18201721734423308395",
                  "7970288 3 17749384849743134434",
                  "9953998 17 18201140123665200674"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 42814, 10, -2 },
                  { 1215, 10, -2 },
                  { 283, 10, -2 },
                  { 14, 10, -1 },
                  { 418, 10, -2 },
                  { 187, 10, -2 },
                  { -42, 10, -2 },
                  { 205, 10, -2 },
                  { -536, 10, -2 },
                  { -85, 10, -2 },
                  { 132, 10, -2 },
                  { 63, 10, -2 },
                  { 1, 10, -2 },
                  { -222, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 89361, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2437, 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 {
              9,
              13,
              31,
              43,
              36,
              50,
              23,
              10,
              26,
              19,
              32,
              33,
              22,
              12,
              15,
              25,
              4,
              35,
              51,
              20,
              28,
              16,
              37,
              39,
              41,
              45,
              48,
              42,
              29,
              46,
              3,
              11,
              24,
              47,
              49,
              21,
              17,
              8,
              30,
              40,
              34,
              6,
              14,
              44,
              5,
              2,
              18,
              38,
              7,
              27,
              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 {
          "30",
          "1 1.2",
          "10 -0.15",
          "11 0.09",
          "12 -0.15",
          "13 -0.15",
          "14 0.54",
          "15 0.08",
          "16 0.11",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.36",
          "20 -0.15",
          "21 0.28",
          "23 0.15",
          "24 0.15",
          "25 0.37",
          "26 0.15",
          "27 0.15",
          "3 -0.65",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "4 -0.65",
          "5 -0.57",
          "6 -0.55",
          "7 -0.01",
          "8 0.12",
          "9 -0.15"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        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 {
          "7",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "6 11 15 17 18 19 20 rings",
          "6 7 8 9 10 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      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
    }
  }
}