PC-Compounds ::= {
  {
    id {
      id cid 2818
    },
    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
      },
      element {
        cl,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        23
      },
      aid2 {
        22,
        6,
        7,
        10,
        8,
        9,
        12,
        10,
        14,
        35,
        13,
        16,
        8,
        24,
        25,
        9,
        26,
        27,
        28,
        29,
        30,
        31,
        11,
        13,
        15,
        32,
        33,
        34,
        17,
        16,
        18,
        19,
        36,
        21,
        20,
        37,
        22,
        38,
        20,
        39,
        41,
        23,
        40,
        23,
        42
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
          40,
          41,
          42
        },
        conformers {
          {
            x {
              { 5186, 10, -3 },
              { -16132, 10, -4 },
              { -42856, 10, -4 },
              { 6603, 10, -4 },
              { 19247, 10, -4 },
              { -24356, 10, -4 },
              { -1984, 10, -3 },
              { -39173, 10, -4 },
              { -34754, 10, -4 },
              { -4788, 10, -4 },
              { -5383, 10, -4 },
              { -57106, 10, -4 },
              { 6573, 10, -4 },
              { 20122, 10, -4 },
              { -17897, 10, -4 },
              { 25679, 10, -4 },
              { 3221, 10, -4 },
              { 28544, 10, -4 },
              { -19525, 10, -4 },
              { -9003, 10, -4 },
              { 39387, 10, -4 },
              { 42065, 10, -4 },
              { 47512, 10, -4 },
              { -21798, 10, -4 },
              { -22376, 10, -4 },
              { -17471, 10, -4 },
              { -14069, 10, -4 },
              { -45066, 10, -4 },
              { -41386, 10, -4 },
              { -36823, 10, -4 },
              { -37355, 10, -4 },
              { -59927, 10, -4 },
              { -59838, 10, -4 },
              { -63146, 10, -4 },
              { 4497, 10, -4 },
              { -26254, 10, -4 },
              { 11177, 10, -4 },
              { 24295, 10, -4 },
              { -28915, 10, -4 },
              { 43888, 10, -4 },
              { -11173, 10, -4 },
              { 58016, 10, -4 }
            },
            y {
              { -3098, 10, -3 },
              { -9339, 10, -4 },
              { -18921, 10, -4 },
              { -8825, 10, -4 },
              { 18304, 10, -4 },
              { -11215, 10, -4 },
              { -17684, 10, -4 },
              { -9796, 10, -4 },
              { -16127, 10, -4 },
              { -1756, 10, -4 },
              { 11544, 10, -4 },
              { -17772, 10, -4 },
              { 20694, 10, -4 },
              { -6481, 10, -4 },
              { 18024, 10, -4 },
              { 6034, 10, -4 },
              { 35299, 10, -4 },
              { -1784, 10, -3 },
              { 31302, 10, -4 },
              { 3997, 10, -3 },
              { 6862, 10, -4 },
              { -16866, 10, -4 },
              { -4432, 10, -4 },
              { -3859, 10, -4 },
              { -21146, 10, -4 },
              { -28158, 10, -4 },
              { -14913, 10, -4 },
              { -12136, 10, -4 },
              { 607, 10, -4 },
              { -607, 10, -3 },
              { -23208, 10, -4 },
              { -24869, 10, -4 },
              { -7689, 10, -4 },
              { -20264, 10, -4 },
              { -18338, 10, -4 },
              { 11952, 10, -4 },
              { 42069, 10, -4 },
              { -27685, 10, -4 },
              { 35784, 10, -4 },
              { 16595, 10, -4 },
              { 5056, 10, -3 },
              { -3309, 10, -4 }
            },
            z {
              { -1688, 10, -4 },
              { 2115, 10, -4 },
              { -397, 10, -4 },
              { 5575, 10, -4 },
              { 1543, 10, -4 },
              { 14061, 10, -4 },
              { -9308, 10, -4 },
              { 10523, 10, -4 },
              { -1234, 10, -3 },
              { 2208, 10, -4 },
              { -602, 10, -4 },
              { -347, 10, -3 },
              { 1123, 10, -4 },
              { 2869, 10, -4 },
              { -4749, 10, -4 },
              { 269, 10, -4 },
              { 2466, 10, -4 },
              { 2246, 10, -4 },
              { -4618, 10, -4 },
              { -207, 10, -4 },
              { -2975, 10, -4 },
              { -982, 10, -4 },
              { -3663, 10, -4 },
              { 21788, 10, -4 },
              { 18285, 10, -4 },
              { -7054, 10, -4 },
              { -18218, 10, -4 },
              { 19473, 10, -4 },
              { 7808, 10, -4 },
              { -16197, 10, -4 },
              { -20305, 10, -4 },
              { -11326, 10, -4 },
              { -6786, 10, -4 },
              { 5325, 10, -4 },
              { 8471, 10, -4 },
              { -7975, 10, -4 },
              { 5415, 10, -4 },
              { 4216, 10, -4 },
              { -7674, 10, -4 },
              { -4888, 10, -4 },
              { 665, 10, -4 },
              { -6194, 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 "00000B0200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 976522, 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 { 45741, 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 {
                  "10254770 206 16172563898706513850",
                  "10411042 1 18410572881429693851",
                  "10616163 171 18194965141366771542",
                  "10693767 8 18269540780273349191",
                  "10906281 52 17974009749802288384",
                  "1100329 8 17324918158196438307",
                  "11045515 52 18261106404911010045",
                  "11578080 2 17703206490942294281",
                  "12107183 9 18343031004092244859",
                  "12236239 1 17845660377668926555",
                  "12422481 6 17916039975023095691",
                  "12553582 1 18339074994803017366",
                  "12643181 29 17548142126493332134",
                  "12788726 201 18261106340138464562",
                  "13004483 165 18341322340551026390",
                  "13134695 92 18266178507874024413",
                  "13140716 1 18339641118927168400",
                  "13540713 5 18116160966003830894",
                  "13544653 18 18335144206268387374",
                  "13690498 29 18269571442271241918",
                  "138480 1 15240039435224387949",
                  "13911987 19 17828222209220408460",
                  "14178342 30 18047169883778262194",
                  "14347332 77 18338801096544567710",
                  "14790565 3 17544203034979887845",
                  "14866123 147 18194967344710965625",
                  "15042514 8 18267023855974354265",
                  "16087824 20 18338234835651733909",
                  "17357779 13 18261946440257990797",
                  "17492 89 18338234843893320358",
                  "1813 80 18271822240660902695",
                  "18335252 114 18338784699034100127",
                  "20775438 99 17335284719406644623",
                  "21279426 13 18261945276828229973",
                  "21307412 95 17337323965795418534",
                  "21478907 32 18410855425768429926",
                  "21641784 216 18041860470866111324",
                  "21703447 108 18337939131189246634",
                  "221357 26 18262506096593910511",
                  "22182313 1 18266716125847050709",
                  "22950370 63 18411141363485667239",
                  "23175994 123 18261113023745867007",
                  "23352939 185 18270969041080995017",
                  "23536364 44 18189878852126460719",
                  "23557571 272 18341620274469909646",
                  "23559900 14 18125713484482136530",
                  "23598288 3 18268143167380129798",
                  "2748010 2 18339065073502722000",
                  "2871803 45 18260266356589755010",
                  "3091708 16 9208145450115028009",
                  "3421961 26 18268146642066726753",
                  "352729 6 18052252886819439244",
                  "44062 13 18051699841604337494",
                  "46194498 28 17459746124087454895",
                  "463206 1 18265332983364329366",
                  "5104073 3 18268143163950150874",
                  "58779409 54 18193269702688902916",
                  "59025328 239 17626062633724073981",
                  "6443956 14 18264487467401273213",
                  "70251023 43 18409728456510254690",
                  "7164475 11 18337114475819205588",
                  "7237137 82 18262812765637783108",
                  "7970288 3 18411135857079845439",
                  "81228 2 18333726905615582777",
                  "9709674 26 18335988575944108762"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 45527, 10, -2 },
                  { 973, 10, -2 },
                  { 433, 10, -2 },
                  { 91, 10, -2 },
                  { 251, 10, -2 },
                  { 402, 10, -2 },
                  { 5, 10, -2 },
                  { -1078, 10, -2 },
                  { -1, 10, 0 },
                  { -12, 10, -1 },
                  { -33, 10, -2 },
                  { -71, 10, -2 },
                  { -33, 10, -2 },
                  { 3, 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 { 980468, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2477, 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,
              4,
              3,
              6,
              5,
              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 {
          "31",
          "1 -0.18",
          "10 0.2",
          "11 0.01",
          "12 0.27",
          "13 0.42",
          "14 0.1",
          "15 -0.15",
          "16 0.18",
          "17 -0.14",
          "18 -0.15",
          "19 -0.15",
          "2 -0.84",
          "20 -0.15",
          "21 -0.15",
          "22 0.18",
          "23 -0.15",
          "3 -0.81",
          "35 0.4",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.6",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "5 -0.63",
          "6 0.37",
          "7 0.37",
          "8 0.27",
          "9 0.27"
        }
      },
      {
        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 { 24, 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 2 cation",
          "1 3 cation",
          "1 4 cation",
          "1 4 donor",
          "1 5 acceptor",
          "6 11 13 15 17 19 20 rings",
          "6 14 16 18 21 22 23 rings",
          "6 2 3 6 7 8 9 rings",
          "7 4 5 10 11 13 14 16 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      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 3
    }
  }
}