PC-Compounds ::= {
  {
    id {
      id cid 21679806
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        20
      },
      aid2 {
        6,
        10,
        8,
        17,
        7,
        30,
        13,
        19,
        19,
        7,
        11,
        12,
        8,
        21,
        9,
        22,
        10,
        13,
        14,
        23,
        24,
        25,
        26,
        27,
        28,
        15,
        16,
        29,
        16,
        18,
        31,
        32,
        33,
        34,
        20,
        35,
        20,
        36
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 3,
        top 6,
        bottom 8,
        below 21,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 2,
        top 9,
        bottom 7,
        below 22,
        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
        },
        conformers {
          {
            x {
              { -22127, 10, -4 },
              { -7735, 10, -4 },
              { -24581, 10, -4 },
              { 19779, 10, -4 },
              { 39838, 10, -4 },
              { -29636, 10, -4 },
              { -23463, 10, -4 },
              { -8697, 10, -4 },
              { -1437, 10, -4 },
              { -8468, 10, -4 },
              { -30741, 10, -4 },
              { -43768, 10, -4 },
              { 12595, 10, -4 },
              { -1604, 10, -4 },
              { 1955, 10, -3 },
              { 12347, 10, -4 },
              { -10296, 10, -4 },
              { 34081, 10, -4 },
              { 33671, 10, -4 },
              { 40692, 10, -4 },
              { -29528, 10, -4 },
              { -3828, 10, -4 },
              { -3576, 10, -3 },
              { -20942, 10, -4 },
              { -36405, 10, -4 },
              { -48321, 10, -4 },
              { -50334, 10, -4 },
              { -43511, 10, -4 },
              { -7111, 10, -4 },
              { -21509, 10, -4 },
              { 17441, 10, -4 },
              { -803, 10, -3 },
              { -20774, 10, -4 },
              { -3795, 10, -4 },
              { 39453, 10, -4 },
              { 51532, 10, -4 }
            },
            y {
              { 14615, 10, -4 },
              { -19334, 10, -4 },
              { -7097, 10, -4 },
              { -10016, 10, -4 },
              { -21053, 10, -4 },
              { 248, 10, -3 },
              { -9342, 10, -4 },
              { -11515, 10, -4 },
              { 1585, 10, -4 },
              { 13627, 10, -4 },
              { -285, 10, -4 },
              { 552, 10, -3 },
              { 2133, 10, -4 },
              { 25769, 10, -4 },
              { 1414, 10, -3 },
              { 26033, 10, -4 },
              { -33048, 10, -4 },
              { 13921, 10, -4 },
              { -10499, 10, -4 },
              { 2368, 10, -4 },
              { -18217, 10, -4 },
              { -16804, 10, -4 },
              { 8031, 10, -4 },
              { -1156, 10, -4 },
              { -9443, 10, -4 },
              { 13796, 10, -4 },
              { -3204, 10, -4 },
              { 876, 10, -3 },
              { 35113, 10, -4 },
              { -15148, 10, -4 },
              { 35581, 10, -4 },
              { -38642, 10, -4 },
              { -34919, 10, -4 },
              { -36855, 10, -4 },
              { 23281, 10, -4 },
              { 2156, 10, -4 }
            },
            z {
              { 131, 10, -4 },
              { -9188, 10, -4 },
              { 20134, 10, -4 },
              { 1687, 10, -4 },
              { 2322, 10, -4 },
              { -1767, 10, -4 },
              { 6037, 10, -4 },
              { 2697, 10, -4 },
              { 1008, 10, -4 },
              { -151, 10, -4 },
              { -16863, 10, -4 },
              { 3523, 10, -4 },
              { 621, 10, -4 },
              { -14, 10, -2 },
              { -746, 10, -4 },
              { -1731, 10, -4 },
              { -6574, 10, -4 },
              { -107, 10, -3 },
              { 1397, 10, -4 },
              { -69, 10, -4 },
              { 403, 10, -3 },
              { 11013, 10, -4 },
              { -21953, 10, -4 },
              { -21652, 10, -4 },
              { -18842, 10, -4 },
              { -2048, 10, -4 },
              { 2713, 10, -4 },
              { 13987, 10, -4 },
              { -2179, 10, -4 },
              { 24641, 10, -4 },
              { -2764, 10, -4 },
              { -157, 10, -2 },
              { -4137, 10, -4 },
              { 1369, 10, -4 },
              { -2139, 10, -4 },
              { -307, 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 "014ACEBE00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 749302, 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 { 45727, 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 {
                  "10062212 137 18131343120790580575",
                  "10616163 171 18268151044708970062",
                  "10922523 26 18114177592112251508",
                  "10967382 1 18410573989789303332",
                  "11132069 177 18340198713251530736",
                  "11578080 2 17487868229791248761",
                  "11680986 33 18335140946398830841",
                  "12236239 1 17847058883613461317",
                  "12507560 14 18343302539486055473",
                  "12553582 1 18411983585413619780",
                  "12592029 89 18342462491644777227",
                  "12788726 201 17845670165393278328",
                  "13140716 1 18051691341484153168",
                  "13296908 3 18260552246644763194",
                  "13464514 151 17610599948495086445",
                  "14115302 16 17531259347841611692",
                  "14178342 30 18053085513653660128",
                  "14790565 3 18339935813460359520",
                  "15196674 1 18409448055248727545",
                  "15309172 13 18341903986771127547",
                  "15442244 35 18412261769880931196",
                  "16752209 62 18266168440465258116",
                  "16945 1 18267866257927507980",
                  "18186145 218 17530962466933345784",
                  "19591789 44 18338797810277082886",
                  "19930381 70 18338795594269565767",
                  "200 152 18202277004906794973",
                  "20028762 73 18131068281855776175",
                  "20645477 70 18410011022698464326",
                  "20739085 24 18193301627197119297",
                  "20905425 154 17619912760057632254",
                  "21267235 1 18337400361484722962",
                  "21501502 16 18050286165317542908",
                  "23184049 59 18412832373613767097",
                  "2334 1 18338798910026184900",
                  "23402539 116 18272358737868367940",
                  "23463225 33 18409732846203837404",
                  "23493267 7 17530956952264279841",
                  "23559900 14 18335415743397559464",
                  "25 1 18044076987602450685",
                  "2748010 2 18337954472179437716",
                  "335352 9 18120936109625795748",
                  "34934 24 18337949090901712488",
                  "5104073 3 18409167727075700216",
                  "69090 78 18411695504386889143",
                  "6992083 37 18341621459221409281",
                  "7364860 26 18340204214999466576",
                  "74978 22 18269271442329955828",
                  "7832392 63 18340204219151365854",
                  "8809292 202 18113343006835922960",
                  "90525 40 18342178821622897054",
                  "9709674 26 18334579070165933058"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 38224, 10, -2 },
                  { 675, 10, -2 },
                  { 286, 10, -2 },
                  { 1, 10, 0 },
                  { 192, 10, -2 },
                  { 85, 10, -2 },
                  { -6, 10, -2 },
                  { 6, 10, -1 },
                  { -27, 10, -2 },
                  { 65, 10, -2 },
                  { 45, 10, -2 },
                  { -98, 10, -2 },
                  { 23, 10, -2 },
                  { -21, 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 { 832828, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2077, 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 "2010.05.05"
            },
            value ivec {
              1,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "23",
          "1 -0.36",
          "10 0.08",
          "13 0.08",
          "14 -0.15",
          "15 0.03",
          "16 -0.15",
          "17 0.28",
          "18 -0.18",
          "19 0.71",
          "2 -0.56",
          "20 -0.14",
          "29 0.15",
          "3 -0.68",
          "30 0.4",
          "31 0.15",
          "35 0.15",
          "36 0.15",
          "4 -0.23",
          "5 -0.57",
          "6 0.28",
          "7 0.28",
          "8 0.42",
          "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 { 18, 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 {
          "9",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 5 acceptor",
          "3 6 11 12 hydrophobe",
          "6 1 6 7 8 9 10 rings",
          "6 4 13 15 18 19 20 rings",
          "6 9 10 13 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      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 1
    }
  }
}