PC-Compounds ::= {
  {
    id {
      id cid 55489798
    },
    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
      },
      element {
        s,
        s,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        15,
        15,
        15,
        16,
        16,
        16,
        18,
        18,
        20,
        20,
        21,
        21,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        26,
        26,
        26,
        27,
        28,
        28,
        29,
        29,
        30
      },
      aid2 {
        13,
        14,
        18,
        22,
        17,
        24,
        17,
        19,
        27,
        30,
        25,
        14,
        19,
        33,
        22,
        25,
        44,
        11,
        12,
        13,
        14,
        17,
        15,
        31,
        32,
        16,
        34,
        35,
        36,
        37,
        38,
        39,
        19,
        20,
        21,
        23,
        22,
        40,
        41,
        42,
        43,
        26,
        45,
        46,
        27,
        47,
        48,
        49,
        28,
        29,
        50,
        30,
        51,
        52
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52
        },
        conformers {
          {
            x {
              { -41375, 10, -4 },
              { 11744, 10, -4 },
              { -20426, 10, -4 },
              { -3846, 10, -3 },
              { -15861, 10, -4 },
              { 56107, 10, -4 },
              { 56034, 10, -4 },
              { -18061, 10, -4 },
              { 37906, 10, -4 },
              { -52978, 10, -4 },
              { -39022, 10, -4 },
              { -63428, 10, -4 },
              { -55653, 10, -4 },
              { -31562, 10, -4 },
              { -64302, 10, -4 },
              { -68725, 10, -4 },
              { -33028, 10, -4 },
              { 3834, 10, -4 },
              { -10936, 10, -4 },
              { 1268, 10, -3 },
              { 26132, 10, -4 },
              { 27053, 10, -4 },
              { 8809, 10, -4 },
              { -13418, 10, -4 },
              { 5154, 10, -3 },
              { -5432, 10, -4 },
              { 61089, 10, -4 },
              { 74719, 10, -4 },
              { 78345, 10, -4 },
              { 66671, 10, -4 },
              { -61711, 10, -4 },
              { -73271, 10, -4 },
              { -12475, 10, -4 },
              { -5493, 10, -3 },
              { -72252, 10, -4 },
              { -66552, 10, -4 },
              { -74574, 10, -4 },
              { -67737, 10, -4 },
              { -74471, 10, -4 },
              { 3462, 10, -3 },
              { 5418, 10, -4 },
              { 764, 10, -4 },
              { 17243, 10, -4 },
              { 35698, 10, -4 },
              { -20245, 10, -4 },
              { -6658, 10, -4 },
              { 135, 10, -3 },
              { -12024, 10, -4 },
              { 456, 10, -4 },
              { 81269, 10, -4 },
              { 88228, 10, -4 },
              { 64319, 10, -4 }
            },
            y {
              { 18673, 10, -4 },
              { 4027, 10, -4 },
              { -20259, 10, -4 },
              { -2797, 10, -3 },
              { 30411, 10, -4 },
              { -17783, 10, -4 },
              { 15527, 10, -4 },
              { 7305, 10, -4 },
              { 2366, 10, -4 },
              { -3902, 10, -4 },
              { -6302, 10, -4 },
              { -14343, 10, -4 },
              { 9267, 10, -4 },
              { 5124, 10, -4 },
              { -2352, 10, -3 },
              { 15785, 10, -4 },
              { -19023, 10, -4 },
              { 18652, 10, -4 },
              { 19437, 10, -4 },
              { 28269, 10, -4 },
              { 23572, 10, -4 },
              { 1054, 10, -3 },
              { 41941, 10, -4 },
              { -32494, 10, -4 },
              { 5038, 10, -4 },
              { -31095, 10, -4 },
              { -6079, 10, -4 },
              { -6941, 10, -4 },
              { -20013, 10, -4 },
              { -26208, 10, -4 },
              { -20331, 10, -4 },
              { -9749, 10, -4 },
              { -932, 10, -4 },
              { -28918, 10, -4 },
              { -3091, 10, -3 },
              { -17791, 10, -4 },
              { 16081, 10, -4 },
              { 2607, 10, -3 },
              { 10237, 10, -4 },
              { 29554, 10, -4 },
              { 47826, 10, -4 },
              { 41612, 10, -4 },
              { 47249, 10, -4 },
              { -6905, 10, -4 },
              { -41051, 10, -4 },
              { -34129, 10, -4 },
              { -22523, 10, -4 },
              { -29353, 10, -4 },
              { -40113, 10, -4 },
              { 847, 10, -4 },
              { -24375, 10, -4 },
              { -36056, 10, -4 }
            },
            z {
              { -4217, 10, -4 },
              { -4368, 10, -4 },
              { -791, 10, -4 },
              { 11261, 10, -4 },
              { -4147, 10, -4 },
              { -6242, 10, -4 },
              { 5528, 10, -4 },
              { -8, 10, -4 },
              { -1834, 10, -4 },
              { -248, 10, -4 },
              { 1327, 10, -4 },
              { 1203, 10, -4 },
              { -328, 10, -3 },
              { -563, 10, -4 },
              { -11, 10, -1 },
              { -5672, 10, -4 },
              { 4516, 10, -4 },
              { -275, 10, -4 },
              { -1757, 10, -4 },
              { 4083, 10, -4 },
              { 4062, 10, -4 },
              { -311, 10, -4 },
              { 8327, 10, -4 },
              { 1692, 10, -4 },
              { 1033, 10, -4 },
              { 14476, 10, -4 },
              { -1459, 10, -4 },
              { 184, 10, -4 },
              { -3851, 10, -4 },
              { -7669, 10, -4 },
              { 10211, 10, -4 },
              { 2724, 10, -4 },
              { 2104, 10, -4 },
              { -12681, 10, -4 },
              { -9586, 10, -4 },
              { -2006, 10, -3 },
              { 3582, 10, -4 },
              { -9304, 10, -4 },
              { -13167, 10, -4 },
              { 7116, 10, -4 },
              { -26, 10, -3 },
              { 15749, 10, -4 },
              { 12873, 10, -4 },
              { -5395, 10, -4 },
              { 2108, 10, -4 },
              { -6761, 10, -4 },
              { 13899, 10, -4 },
              { 2304, 10, -3 },
              { 16381, 10, -4 },
              { 3825, 10, -4 },
              { -3963, 10, -4 },
              { -11432, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value sval "034EB50600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 536805, 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 { 50747, 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 {
                  "10 15 10663809785339004900",
                  "10369192 42 10665232548778994153",
                  "10391435 84 18409442601499903656",
                  "10622 236 17270299226929338527",
                  "10693767 8 17552903437153907215",
                  "11297010 23 18268413678360590237",
                  "11456790 92 18201172018108009465",
                  "11524674 6 17703787011511763479",
                  "11828532 37 18117287054088394859",
                  "11991303 11 13551483574515642192",
                  "12202916 173 18272649008991381527",
                  "12643181 29 18334573529900857250",
                  "12645989 146 18342457101271034143",
                  "12760667 363 18342738490126696404",
                  "13402501 40 18412265025761872142",
                  "13811026 1 18412258458883210738",
                  "14117953 113 18187079512781627357",
                  "14394314 77 18337958865910044993",
                  "14420673 8 18408608067404654987",
                  "14866123 147 18269564857775250921",
                  "14931854 50 18114170943814275887",
                  "15001296 14 18113893888606560346",
                  "15183329 4 18333168358451967930",
                  "15230672 131 18115298969450121555",
                  "15351339 4 18115017507664814170",
                  "15352257 5 18411702071893122726",
                  "15781502 589 18196932167917718222",
                  "15927050 60 17907296555495824949",
                  "17492 89 18049443944154130603",
                  "17627616 140 17969498204300784978",
                  "20721686 56 18409731798042342010",
                  "21130935 74 18201437016698972553",
                  "21267235 1 18335143115831938969",
                  "21279426 13 18408602556761173662",
                  "23522609 53 18124067647934566536",
                  "23559900 14 18340199799614999809",
                  "23569917 315 18336833113129790843",
                  "3004659 81 18186801370831107416",
                  "3103668 31 18116709621447522077",
                  "32027 91 18341327885385623136",
                  "335352 9 18410011026972423829",
                  "3383291 50 18335699481205597747",
                  "4073 2 18189617314414753224",
                  "437815 12 18413107260126768692",
                  "5265222 85 18040724692164903820",
                  "559249 180 18410854365602604429",
                  "5718773 13 18341609365010514711",
                  "59755656 215 18336828581152615094",
                  "6138700 20 18409448081545974087",
                  "636775 8 18199759060062714462",
                  "6371380 46 18410004421518755841",
                  "6437827 68 18409169913488210150",
                  "999808 66 18041011656441881609"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 58578, 10, -2 },
                  { 2045, 10, -2 },
                  { 45, 10, -1 },
                  { 88, 10, -2 },
                  { 2072, 10, -2 },
                  { 45, 10, -2 },
                  { 9, 10, -2 },
                  { -1233, 10, -2 },
                  { -436, 10, -2 },
                  { -39, 10, -2 },
                  { 88, 10, -2 },
                  { -26, 10, -2 },
                  { -34, 10, -2 },
                  { 165, 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 { 1225168, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3345, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.01.18"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              18,
              50,
              34,
              33,
              57,
              41,
              55,
              35,
              4,
              37,
              46,
              42,
              38,
              20,
              48,
              32,
              36,
              45,
              39,
              44,
              59,
              47,
              29,
              2,
              60,
              5,
              30,
              14,
              31,
              49,
              24,
              21,
              40,
              28,
              19,
              52,
              13,
              54,
              8,
              51,
              23,
              56,
              10,
              43,
              25,
              53,
              15,
              58,
              16,
              26,
              27,
              6,
              22,
              12,
              9,
              17,
              11,
              3,
              7
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "34",
          "1 -0.08",
          "10 -0.18",
          "11 -0.09",
          "12 0.18",
          "13 -0.14",
          "14 0.1",
          "16 0.18",
          "17 0.81",
          "18 -0.05",
          "19 0.71",
          "2 -0.08",
          "20 -0.18",
          "21 -0.15",
          "22 0.1",
          "23 0.18",
          "24 0.28",
          "25 0.71",
          "27 0.05",
          "28 -0.15",
          "29 -0.15",
          "3 -0.43",
          "30 -0.01",
          "33 0.37",
          "4 -0.57",
          "40 0.15",
          "44 0.37",
          "5 -0.57",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "6 -0.28",
          "7 -0.57",
          "8 -0.49",
          "9 -0.49"
        }
      },
      {
        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 { 1, 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 15 hydrophobe",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 donor",
          "1 9 donor",
          "5 1 10 11 13 14 rings",
          "5 2 18 20 21 22 rings",
          "5 6 27 28 29 30 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      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 40
    }
  }
}