PC-Compounds ::= {
  {
    id {
      id cid 10431286
    },
    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,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63
      },
      element {
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        29,
        29,
        29,
        30,
        30,
        30
      },
      aid2 {
        6,
        11,
        15,
        50,
        17,
        21,
        22,
        5,
        6,
        7,
        31,
        8,
        10,
        32,
        13,
        14,
        9,
        33,
        34,
        11,
        15,
        12,
        35,
        36,
        12,
        37,
        18,
        19,
        38,
        39,
        40,
        41,
        42,
        43,
        16,
        17,
        20,
        18,
        44,
        45,
        46,
        47,
        21,
        24,
        25,
        23,
        48,
        49,
        26,
        51,
        52,
        27,
        53,
        28,
        54,
        29,
        55,
        56,
        28,
        57,
        58,
        30,
        59,
        60,
        61,
        62,
        63
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 5,
        top 7,
        bottom 6,
        below 31,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 4,
        top 10,
        bottom 8,
        below 32,
        parity counterclockwise,
        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,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63
        },
        conformers {
          {
            x {
              { -14497, 10, -4 },
              { -13448, 10, -4 },
              { 25333, 10, -4 },
              { -36366, 10, -4 },
              { -30254, 10, -4 },
              { -27941, 10, -4 },
              { -51263, 10, -4 },
              { -15405, 10, -4 },
              { -58807, 10, -4 },
              { -3838, 10, -3 },
              { -8607, 10, -4 },
              { -51241, 10, -4 },
              { -33602, 10, -4 },
              { -26279, 10, -4 },
              { -7964, 10, -4 },
              { 5877, 10, -4 },
              { 12051, 10, -4 },
              { 512, 10, -3 },
              { -58974, 10, -4 },
              { 15926, 10, -4 },
              { 27956, 10, -4 },
              { 35238, 10, -4 },
              { 42204, 10, -4 },
              { 15887, 10, -4 },
              { 39974, 10, -4 },
              { 52565, 10, -4 },
              { 27827, 10, -4 },
              { 39681, 10, -4 },
              { 58681, 10, -4 },
              { 6871, 10, -3 },
              { -35711, 10, -4 },
              { -31022, 10, -4 },
              { -55859, 10, -4 },
              { -52535, 10, -4 },
              { -61028, 10, -4 },
              { -68429, 10, -4 },
              { -34085, 10, -4 },
              { -43056, 10, -4 },
              { -26482, 10, -4 },
              { -3523, 10, -3 },
              { -20552, 10, -4 },
              { -20615, 10, -4 },
              { -35937, 10, -4 },
              { 10153, 10, -4 },
              { -67629, 10, -4 },
              { -52925, 10, -4 },
              { -62544, 10, -4 },
              { 30298, 10, -4 },
              { 42594, 10, -4 },
              { -6657, 10, -4 },
              { 47079, 10, -4 },
              { 34653, 10, -4 },
              { 6827, 10, -4 },
              { 49278, 10, -4 },
              { 60455, 10, -4 },
              { 47785, 10, -4 },
              { 27829, 10, -4 },
              { 48848, 10, -4 },
              { 50777, 10, -4 },
              { 63673, 10, -4 },
              { 7297, 10, -3 },
              { 76921, 10, -4 },
              { 63937, 10, -4 }
            },
            y {
              { -23645, 10, -4 },
              { 23264, 10, -4 },
              { 37, 10, -2 },
              { -1277, 10, -3 },
              { -235, 10, -4 },
              { -25315, 10, -4 },
              { -13611, 10, -4 },
              { 309, 10, -4 },
              { -1473, 10, -4 },
              { 12034, 10, -4 },
              { -11325, 10, -4 },
              { 11519, 10, -4 },
              { -38508, 10, -4 },
              { -26997, 10, -4 },
              { 12151, 10, -4 },
              { 1249, 10, -3 },
              { 802, 10, -4 },
              { -11223, 10, -4 },
              { 23886, 10, -4 },
              { 2266, 10, -3 },
              { 16871, 10, -4 },
              { -5844, 10, -4 },
              { -1344, 10, -3 },
              { 36289, 10, -4 },
              { 24018, 10, -4 },
              { -23528, 10, -4 },
              { 43568, 10, -4 },
              { 37502, 10, -4 },
              { -31429, 10, -4 },
              { -41719, 10, -4 },
              { -1145, 10, -3 },
              { -1029, 10, -4 },
              { -22675, 10, -4 },
              { -13998, 10, -4 },
              { -3228, 10, -4 },
              { -665, 10, -4 },
              { 21935, 10, -4 },
              { -41281, 10, -4 },
              { -46717, 10, -4 },
              { -37712, 10, -4 },
              { -19039, 10, -4 },
              { -36154, 10, -4 },
              { -27897, 10, -4 },
              { -20317, 10, -4 },
              { 2499, 10, -3 },
              { 32971, 10, -4 },
              { 23264, 10, -4 },
              { -12844, 10, -4 },
              { -467, 10, -4 },
              { 2788, 10, -3 },
              { -6292, 10, -4 },
              { -18677, 10, -4 },
              { 41414, 10, -4 },
              { 19398, 10, -4 },
              { -18253, 10, -4 },
              { -30448, 10, -4 },
              { 5408, 10, -3 },
              { 43333, 10, -4 },
              { -36555, 10, -4 },
              { -24579, 10, -4 },
              { -4724, 10, -3 },
              { -369, 10, -2 },
              { -48928, 10, -4 }
            },
            z {
              { 3703, 10, -4 },
              { -9131, 10, -4 },
              { 5807, 10, -4 },
              { 2013, 10, -4 },
              { -4702, 10, -4 },
              { -1264, 10, -4 },
              { -1588, 10, -4 },
              { -1541, 10, -4 },
              { 397, 10, -3 },
              { -1092, 10, -4 },
              { 2366, 10, -4 },
              { 2842, 10, -4 },
              { 4219, 10, -4 },
              { -16472, 10, -4 },
              { -3363, 10, -4 },
              { -563, 10, -4 },
              { 3772, 10, -4 },
              { 5299, 10, -4 },
              { 6414, 10, -4 },
              { -1192, 10, -4 },
              { 2859, 10, -4 },
              { 10371, 10, -4 },
              { -949, 10, -4 },
              { -483, 10, -3 },
              { 3459, 10, -4 },
              { 4085, 10, -4 },
              { -428, 10, -3 },
              { -195, 10, -4 },
              { -749, 10, -3 },
              { -2522, 10, -4 },
              { 12944, 10, -4 },
              { -15633, 10, -4 },
              { 2484, 10, -4 },
              { -12475, 10, -4 },
              { 14573, 10, -4 },
              { -1226, 10, -4 },
              { -1799, 10, -4 },
              { -537, 10, -4 },
              { 2779, 10, -4 },
              { 15025, 10, -4 },
              { -21318, 10, -4 },
              { -1863, 10, -3 },
              { -21545, 10, -4 },
              { 8436, 10, -4 },
              { -199, 10, -4 },
              { 5528, 10, -4 },
              { 16745, 10, -4 },
              { 17206, 10, -4 },
              { 16458, 10, -4 },
              { -14289, 10, -4 },
              { -7699, 10, -4 },
              { -6948, 10, -4 },
              { -7896, 10, -4 },
              { 6576, 10, -4 },
              { 9578, 10, -4 },
              { 11125, 10, -4 },
              { -7039, 10, -4 },
              { 158, 10, -4 },
              { -13097, 10, -4 },
              { -14442, 10, -4 },
              { -10958, 10, -4 },
              { 2881, 10, -4 },
              { 4193, 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 "009F2B3600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 782257, 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 { 50971, 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 {
                  "10050765 1 18338518654904614891",
                  "10074138 170 15375952331366667499",
                  "10411042 1 18337953364663164858",
                  "10622 236 17843661486419560935",
                  "1100329 8 18409729534710114977",
                  "11135926 11 18266166400915559820",
                  "11405975 8 18411698824349181931",
                  "11513181 2 18199471154528587678",
                  "11578080 2 17487603350440919897",
                  "11756154 67 18267027150894849838",
                  "12107183 9 18340489950488490913",
                  "12553582 1 18190725471574319098",
                  "12758862 56 18337107848611562498",
                  "12788726 201 17632308873562036617",
                  "13009979 54 18130511825528454848",
                  "13140716 1 18335418006338740483",
                  "13583140 156 17415839347572173161",
                  "13690498 29 18042406833692180108",
                  "13785724 45 18340773629162848766",
                  "14117953 113 18194680368103448421",
                  "14420673 8 18337957783589108619",
                  "14790565 3 18410013217827964985",
                  "14866123 147 17909270178804145872",
                  "14955137 171 18335426712021282138",
                  "15196674 1 18047186638012978193",
                  "15250474 111 18125990813771324078",
                  "15475509 8 18197788699868923154",
                  "15840311 113 18334296488074305149",
                  "15927050 60 18196092381609489214",
                  "16087824 20 17977386032215295753",
                  "16628084 112 17758398465911636626",
                  "17492 89 18338797952074852859",
                  "17818456 19 18131072619112608401",
                  "17844677 252 18338241573679207859",
                  "1813 80 16805596010295272893",
                  "18603816 31 17273394128649226374",
                  "19301679 30 18050291659188272403",
                  "20286276 3 18337114586866415226",
                  "21065198 57 18338516447201396723",
                  "21267235 1 18335707118189725323",
                  "21421861 104 17968358135597181904",
                  "21781055 127 17131012883690147153",
                  "22311459 1 18266177236395191787",
                  "23559900 14 18412538821447496082",
                  "24771293 8 18270099319869272970",
                  "249057 3 18339359660892715851",
                  "3004659 81 18114749227323436710",
                  "3103668 31 17901668159736792884",
                  "335352 9 18338797806277294127",
                  "350125 39 18408604729909688920",
                  "3633792 109 18189314919226889327",
                  "4073 2 18189619530475108800",
                  "4144715 1 18261960746820674635",
                  "4280585 95 18337665305707675074",
                  "460360 51 18265352748787273801",
                  "463206 1 18261394399881055066",
                  "5104073 3 18261948665051278097",
                  "563151 74 16772359964774768234",
                  "9709674 26 18263080088291337482"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 60067, 10, -2 },
                  { 1398, 10, -2 },
                  { 571, 10, -2 },
                  { 88, 10, -2 },
                  { 273, 10, -2 },
                  { 53, 10, -2 },
                  { -12, 10, -2 },
                  { -852, 10, -2 },
                  { 67, 10, -2 },
                  { 763, 10, -2 },
                  { -89, 10, -2 },
                  { -9, 10, -2 },
                  { -23, 10, -2 },
                  { -16, 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 { 1313548, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 328, 10, 0 }
              }
            }
          }
        },
        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 "2010.05.05"
            },
            value ivec {
              1,
              7,
              8,
              2,
              6,
              5,
              4,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "27",
          "1 -0.36",
          "10 -0.29",
          "11 0.08",
          "12 -0.28",
          "15 0.08",
          "17 -0.15",
          "18 -0.15",
          "19 0.14",
          "2 -0.53",
          "21 -0.15",
          "22 0.26",
          "24 -0.15",
          "25 -0.15",
          "27 -0.15",
          "28 -0.15",
          "3 0.05",
          "37 0.15",
          "44 0.15",
          "5 0.28",
          "50 0.45",
          "53 0.15",
          "54 0.15",
          "57 0.15",
          "58 0.15",
          "6 0.28",
          "8 -0.14",
          "9 0.14"
        }
      },
      {
        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 { 48, 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 {
          "10",
          "1 1 acceptor",
          "1 2 donor",
          "1 3 cation",
          "1 30 hydrophobe",
          "3 6 13 14 hydrophobe",
          "5 3 16 17 20 21 rings",
          "6 1 4 5 6 8 11 rings",
          "6 20 21 24 25 27 28 rings",
          "6 4 5 7 9 10 12 rings",
          "6 8 11 15 16 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}