PC-Compounds ::= {
  {
    id {
      id cid 56443013
    },
    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
      },
      element {
        s,
        f,
        f,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        26,
        27,
        28,
        28,
        28
      },
      aid2 {
        17,
        19,
        27,
        27,
        13,
        27,
        18,
        26,
        17,
        18,
        33,
        11,
        17,
        14,
        26,
        39,
        11,
        13,
        15,
        19,
        16,
        18,
        20,
        21,
        16,
        22,
        23,
        29,
        30,
        31,
        24,
        32,
        25,
        34,
        24,
        35,
        25,
        36,
        37,
        38,
        28,
        40,
        41,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
          40,
          41,
          42,
          43
        },
        conformers {
          {
            x {
              { 14615, 10, -4 },
              { 33421, 10, -4 },
              { 40034, 10, -4 },
              { 35486, 10, -4 },
              { -9305, 10, -4 },
              { -80096, 10, -4 },
              { -5357, 10, -4 },
              { 17087, 10, -4 },
              { -58482, 10, -4 },
              { 41519, 10, -4 },
              { 29791, 10, -4 },
              { -28088, 10, -4 },
              { 44032, 10, -4 },
              { -50178, 10, -4 },
              { 5044, 10, -3 },
              { -36385, 10, -4 },
              { 83, 10, -2 },
              { -13387, 10, -4 },
              { 30468, 10, -4 },
              { -33586, 10, -4 },
              { 55464, 10, -4 },
              { -55676, 10, -4 },
              { 61874, 10, -4 },
              { -47379, 10, -4 },
              { 64387, 10, -4 },
              { -7243, 10, -3 },
              { 41082, 10, -4 },
              { -7765, 10, -3 },
              { 48653, 10, -4 },
              { -32159, 10, -4 },
              { 39162, 10, -4 },
              { -27543, 10, -4 },
              { -9972, 10, -4 },
              { 57677, 10, -4 },
              { -66244, 10, -4 },
              { 68806, 10, -4 },
              { -51662, 10, -4 },
              { 73253, 10, -4 },
              { -5372, 10, -3 },
              { 51402, 10, -4 },
              { -88505, 10, -4 },
              { -75243, 10, -4 },
              { -73115, 10, -4 }
            },
            y {
              { 2778, 10, -3 },
              { -28478, 10, -4 },
              { -37005, 10, -4 },
              { -14859, 10, -4 },
              { -2296, 10, -4 },
              { -488, 10, -3 },
              { 15, 10, -1 },
              { 8694, 10, -4 },
              { -13191, 10, -4 },
              { 6748, 10, -4 },
              { 12824, 10, -4 },
              { 7541, 10, -4 },
              { -6875, 10, -4 },
              { -2221, 10, -4 },
              { 14669, 10, -4 },
              { -3429, 10, -4 },
              { 15879, 10, -4 },
              { 6259, 10, -4 },
              { 23058, 10, -4 },
              { 19719, 10, -4 },
              { -12577, 10, -4 },
              { 9955, 10, -4 },
              { 8967, 10, -4 },
              { 20927, 10, -4 },
              { -4656, 10, -4 },
              { -13879, 10, -4 },
              { -2606, 10, -3 },
              { -27613, 10, -4 },
              { 253, 10, -2 },
              { -1297, 10, -3 },
              { 27892, 10, -4 },
              { 28599, 10, -4 },
              { 21403, 10, -4 },
              { -2318, 10, -3 },
              { 11667, 10, -4 },
              { 15128, 10, -4 },
              { 30434, 10, -4 },
              { -9104, 10, -4 },
              { -21711, 10, -4 },
              { -2468, 10, -3 },
              { -27879, 10, -4 },
              { -30001, 10, -4 },
              { -35055, 10, -4 }
            },
            z {
              { 15819, 10, -4 },
              { 2271, 10, -3 },
              { 3829, 10, -4 },
              { 5029, 10, -4 },
              { -1089, 10, -3 },
              { 149, 10, -4 },
              { 4634, 10, -4 },
              { -1439, 10, -4 },
              { -4281, 10, -4 },
              { -3617, 10, -4 },
              { 2072, 10, -4 },
              { -1319, 10, -4 },
              { -1987, 10, -4 },
              { -1959, 10, -4 },
              { -10844, 10, -4 },
              { -3643, 10, -4 },
              { 519, 10, -3 },
              { -3108, 10, -4 },
              { 11292, 10, -4 },
              { 2686, 10, -4 },
              { -7585, 10, -4 },
              { 2045, 10, -4 },
              { -16442, 10, -4 },
              { 4368, 10, -4 },
              { -14813, 10, -4 },
              { -3124, 10, -4 },
              { 1176, 10, -3 },
              { -6534, 10, -4 },
              { -1229, 10, -3 },
              { -6716, 10, -4 },
              { 15536, 10, -4 },
              { 4272, 10, -4 },
              { 11024, 10, -4 },
              { -6839, 10, -4 },
              { 3541, 10, -4 },
              { -22094, 10, -4 },
              { 7411, 10, -4 },
              { -19236, 10, -4 },
              { -717, 10, -3 },
              { 15175, 10, -4 },
              { -5243, 10, -4 },
              { -16931, 10, -4 },
              { 74, 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 "035D408500000005"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 828591, 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 { 40597, 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 {
                  "10299344 5 18411143532486044637",
                  "10595046 47 18335706018092710428",
                  "10693767 8 18193286192123972302",
                  "11135609 127 8358249315858603231",
                  "11524674 6 15985108535612120829",
                  "11646440 116 15841557370350742465",
                  "12107183 9 17761213211061535560",
                  "12166972 35 18272375312596393993",
                  "12616971 3 16486970743791413701",
                  "12788726 201 18057330483536340304",
                  "13073987 5 17917429856463077177",
                  "13533116 47 18408880750604546355",
                  "13617811 41 17822007648734595565",
                  "13668630 136 17918001563643220684",
                  "13685833 64 17989491835271918404",
                  "13782708 43 17988921211013545637",
                  "14347332 77 18410848842332963345",
                  "15183329 4 18341615889155449377",
                  "15250474 111 18409158900807506498",
                  "15348495 7 13182729373101804181",
                  "15352257 5 18408324402205879691",
                  "17134984 74 18259704527633341058",
                  "19319366 153 18333730213616145630",
                  "1979834 28 16917066612359099574",
                  "20567600 247 18335702723694064768",
                  "21033648 29 15122936275941664152",
                  "21150785 3 16298385803634585901",
                  "21267235 1 17989214762715807557",
                  "21859007 373 12534807997719720203",
                  "23522609 53 18125192439534034337",
                  "23559900 14 18262519337704153849",
                  "25222932 49 18413670210370392926",
                  "3004659 81 18411423874166519020",
                  "3411729 13 17346016984139927048",
                  "397830 11 12103271785771852285",
                  "4073 2 18193556890035336673",
                  "439807 62 18409730651760242799",
                  "44880168 125 16917348095709408972",
                  "465052 167 17775290460812203868",
                  "5104073 3 17917990577623572449",
                  "58260988 587 16486682693788933392",
                  "6057620 51 18335991959925326732",
                  "6697151 62 17773855594112527233",
                  "8863177 126 18129381664855298151"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 53298, 10, -2 },
                  { 2137, 10, -2 },
                  { 331, 10, -2 },
                  { 13, 10, -1 },
                  { 2805, 10, -2 },
                  { 162, 10, -2 },
                  { 32, 10, -2 },
                  { 1252, 10, -2 },
                  { -616, 10, -2 },
                  { -111, 10, -2 },
                  { 165, 10, -2 },
                  { -243, 10, -2 },
                  { 33, 10, -2 },
                  { -181, 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 { 1141182, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2975, 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 {
              5,
              29,
              95,
              30,
              55,
              97,
              31,
              83,
              39,
              85,
              100,
              32,
              49,
              36,
              44,
              38,
              3,
              56,
              87,
              12,
              26,
              69,
              78,
              68,
              104,
              72,
              53,
              24,
              67,
              28,
              40,
              50,
              75,
              35,
              105,
              73,
              76,
              71,
              37,
              34,
              9,
              54,
              52,
              106,
              94,
              25,
              98,
              79,
              46,
              22,
              92,
              58,
              99,
              90,
              42,
              101,
              18,
              103,
              59,
              82,
              77,
              48,
              81,
              66,
              88,
              65,
              70,
              2,
              86,
              33,
              51,
              74,
              17,
              45,
              1,
              20,
              63,
              47,
              107,
              64,
              16,
              8,
              80,
              57,
              21,
              15,
              60,
              89,
              19,
              4,
              91,
              23,
              43,
              14,
              96,
              102,
              27,
              62,
              61,
              7,
              84,
              93,
              41,
              6,
              10,
              13,
              11
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "39",
          "1 -0.08",
          "10 0.05",
          "11 0.17",
          "12 0.09",
          "13 0.08",
          "14 0.12",
          "15 -0.15",
          "16 -0.15",
          "17 0.44",
          "18 0.54",
          "19 -0.11",
          "2 -0.34",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 0.57",
          "27 0.96",
          "28 0.06",
          "29 0.15",
          "3 -0.34",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.37",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.37",
          "4 -0.36",
          "5 -0.57",
          "6 -0.57",
          "7 -0.49",
          "8 -0.57",
          "9 -0.55"
        }
      },
      {
        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 { 8, 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 {
          "8",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "1 9 donor",
          "5 1 8 11 17 19 rings",
          "6 10 13 15 21 23 25 rings",
          "6 12 14 16 20 22 24 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      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 9
    }
  }
}