PC-Compounds ::= {
  {
    id {
      id cid 28016692
    },
    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
      },
      element {
        s,
        f,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31
      },
      aid2 {
        3,
        4,
        7,
        13,
        32,
        21,
        23,
        19,
        9,
        33,
        16,
        19,
        47,
        10,
        11,
        12,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        14,
        15,
        16,
        43,
        17,
        44,
        18,
        18,
        45,
        46,
        20,
        21,
        22,
        24,
        26,
        48,
        25,
        49,
        50,
        27,
        51,
        28,
        29,
        27,
        52,
        53,
        30,
        54,
        31,
        55,
        32,
        56,
        32,
        57
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57
        },
        conformers {
          {
            x {
              { -33267, 10, -4 },
              { -26069, 10, -4 },
              { -28636, 10, -4 },
              { -43195, 10, -4 },
              { 27943, 10, -4 },
              { 31155, 10, -4 },
              { -38608, 10, -4 },
              { 17163, 10, -4 },
              { -5317, 10, -3 },
              { -54934, 10, -4 },
              { -58447, 10, -4 },
              { -6019, 10, -3 },
              { -19183, 10, -4 },
              { -6565, 10, -4 },
              { -20696, 10, -4 },
              { 4542, 10, -4 },
              { -9587, 10, -4 },
              { 3032, 10, -4 },
              { 29352, 10, -4 },
              { 41229, 10, -4 },
              { 40032, 10, -4 },
              { 53692, 10, -4 },
              { 26783, 10, -4 },
              { 51298, 10, -4 },
              { 12696, 10, -4 },
              { 64959, 10, -4 },
              { 63762, 10, -4 },
              { 3147, 10, -4 },
              { 9149, 10, -4 },
              { -9948, 10, -4 },
              { -3945, 10, -4 },
              { -13495, 10, -4 },
              { -33476, 10, -4 },
              { -49457, 10, -4 },
              { -65482, 10, -4 },
              { -51113, 10, -4 },
              { -58121, 10, -4 },
              { -52689, 10, -4 },
              { -68908, 10, -4 },
              { -54224, 10, -4 },
              { -69735, 10, -4 },
              { -6284, 10, -3 },
              { -5332, 10, -4 },
              { -3044, 10, -3 },
              { -1078, 10, -3 },
              { 11122, 10, -4 },
              { 17325, 10, -4 },
              { 54846, 10, -4 },
              { 29356, 10, -4 },
              { 3373, 10, -3 },
              { 50511, 10, -4 },
              { 74662, 10, -4 },
              { 72531, 10, -4 },
              { 5781, 10, -4 },
              { 16492, 10, -4 },
              { -17393, 10, -4 },
              { -6716, 10, -4 }
            },
            y {
              { -14226, 10, -4 },
              { 3133, 10, -3 },
              { -11082, 10, -4 },
              { -24602, 10, -4 },
              { 9996, 10, -4 },
              { -21435, 10, -4 },
              { -73, 10, -4 },
              { -12238, 10, -4 },
              { 3046, 10, -4 },
              { 16843, 10, -4 },
              { 3061, 10, -4 },
              { -7686, 10, -4 },
              { -18576, 10, -4 },
              { -13698, 10, -4 },
              { -26874, 10, -4 },
              { -17122, 10, -4 },
              { -30299, 10, -4 },
              { -25423, 10, -4 },
              { -14573, 10, -4 },
              { -8155, 10, -4 },
              { 3838, 10, -4 },
              { -14292, 10, -4 },
              { 23181, 10, -4 },
              { 9694, 10, -4 },
              { 25353, 10, -4 },
              { -8436, 10, -4 },
              { 3557, 10, -4 },
              { 30504, 10, -4 },
              { 22221, 10, -4 },
              { 32526, 10, -4 },
              { 24243, 10, -4 },
              { 29396, 10, -4 },
              { 2996, 10, -4 },
              { 24508, 10, -4 },
              { 19787, 10, -4 },
              { 16982, 10, -4 },
              { -6807, 10, -4 },
              { 9919, 10, -4 },
              { 633, 10, -3 },
              { -10684, 10, -4 },
              { -3854, 10, -4 },
              { -16634, 10, -4 },
              { -7153, 10, -4 },
              { -30719, 10, -4 },
              { -36746, 10, -4 },
              { -28516, 10, -4 },
              { -6481, 10, -4 },
              { -23669, 10, -4 },
              { 30436, 10, -4 },
              { 24768, 10, -4 },
              { 18991, 10, -4 },
              { -13222, 10, -4 },
              { 8103, 10, -4 },
              { 32954, 10, -4 },
              { 18161, 10, -4 },
              { 36517, 10, -4 },
              { 21787, 10, -4 }
            },
            z {
              { -11177, 10, -4 },
              { 14343, 10, -4 },
              { -24559, 10, -4 },
              { -9146, 10, -4 },
              { -8554, 10, -4 },
              { 1601, 10, -3 },
              { -3541, 10, -4 },
              { -498, 10, -4 },
              { -3148, 10, -4 },
              { 3212, 10, -4 },
              { -17503, 10, -4 },
              { 5182, 10, -4 },
              { -142, 10, -3 },
              { -4817, 10, -4 },
              { 9689, 10, -4 },
              { 2895, 10, -4 },
              { 17399, 10, -4 },
              { 14004, 10, -4 },
              { 6008, 10, -4 },
              { -217, 10, -4 },
              { -7236, 10, -4 },
              { 103, 10, -3 },
              { -3245, 10, -4 },
              { -1301, 10, -3 },
              { 1445, 10, -4 },
              { -4744, 10, -4 },
              { -11765, 10, -4 },
              { -7321, 10, -4 },
              { 14567, 10, -4 },
              { -2965, 10, -4 },
              { 18924, 10, -4 },
              { 10157, 10, -4 },
              { 4834, 10, -4 },
              { -2393, 10, -4 },
              { 3508, 10, -4 },
              { 13486, 10, -4 },
              { -22226, 10, -4 },
              { -23828, 10, -4 },
              { -17753, 10, -4 },
              { 13874, 10, -4 },
              { 9003, 10, -4 },
              { -505, 10, -4 },
              { -13411, 10, -4 },
              { 12566, 10, -4 },
              { 2606, 10, -3 },
              { 20466, 10, -4 },
              { -8879, 10, -4 },
              { 6403, 10, -4 },
              { -11058, 10, -4 },
              { 5117, 10, -4 },
              { -18579, 10, -4 },
              { -3791, 10, -4 },
              { -1628, 10, -3 },
              { -17576, 10, -4 },
              { 21474, 10, -4 },
              { -979, 10, -3 },
              { 29133, 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 "01AB803400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 931752, 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 { 50765, 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 {
                  "10165383 225 17822008718450470815",
                  "1100329 8 18410292510649565857",
                  "11479125 193 16012158831910635284",
                  "11513181 2 17842006489627939655",
                  "12107698 1 18200311156143349983",
                  "12156800 1 17474732359920329277",
                  "12788726 201 18341895138975000200",
                  "13947920 75 18060423482353094120",
                  "14068700 675 18273493468492293384",
                  "14279260 333 18339641136471378814",
                  "14394314 77 18411143493668750617",
                  "14464042 87 18412546483616469348",
                  "14931854 50 18409164381237972165",
                  "15183329 4 18411698798468654031",
                  "15210252 30 18041839640206120820",
                  "15238133 3 18187911916103383738",
                  "15297060 5 17345759565015941459",
                  "15351339 4 18336256942089847425",
                  "15420108 30 17695360178488003817",
                  "15790856 291 18411707612000554415",
                  "15968369 153 18201995572832460464",
                  "17138139 8 18342730806361593137",
                  "17492 54 18334297535001833553",
                  "20642791 35 18340762732456428552",
                  "20775438 99 16976426238307793263",
                  "21279426 13 18408887377522624390",
                  "24893992 56 18335699469396081991",
                  "3052486 1 18193256534356012880",
                  "4340502 62 11602814679721967774",
                  "463206 1 18411423920899794169",
                  "469060 322 17750807549138291709",
                  "484989 97 18189343536151429251",
                  "508706 21 18044085981237464459",
                  "5171179 24 17845931952909654808",
                  "6438718 38 18130515132700231694",
                  "7226269 152 18410014329527649375"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 62168, 10, -2 },
                  { 1363, 10, -2 },
                  { 43, 10, -1 },
                  { 165, 10, -2 },
                  { 248, 10, -2 },
                  { 182, 10, -2 },
                  { 2, 10, -2 },
                  { -207, 10, -2 },
                  { -58, 10, -1 },
                  { -152, 10, -2 },
                  { 18, 10, -1 },
                  { -81, 10, -2 },
                  { -7, 10, -2 },
                  { -129, 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 { 1317305, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3517, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              123,
              103,
              85,
              78,
              26,
              21,
              88,
              89,
              22,
              53,
              58,
              109,
              23,
              5,
              71,
              48,
              98,
              19,
              104,
              51,
              92,
              93,
              72,
              70,
              2,
              11,
              17,
              44,
              24,
              100,
              94,
              86,
              31,
              60,
              41,
              62,
              33,
              66,
              6,
              37,
              3,
              102,
              43,
              77,
              76,
              54,
              112,
              39,
              16,
              35,
              101,
              40,
              124,
              20,
              67,
              8,
              83,
              28,
              84,
              55,
              64,
              13,
              18,
              63,
              106,
              38,
              36,
              99,
              25,
              47,
              9,
              57,
              90,
              105,
              59,
              27,
              73,
              81,
              49,
              42,
              56,
              97,
              30,
              15,
              34,
              45,
              69,
              10,
              50,
              65,
              74,
              122,
              29,
              96,
              119,
              115,
              116,
              87,
              68,
              4,
              46,
              110,
              7,
              52,
              111,
              12,
              117,
              14,
              32,
              80,
              61,
              108,
              91,
              113,
              125,
              118,
              82,
              75,
              121,
              95,
              120,
              114,
              79,
              107
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "43",
          "1 1.45",
          "13 -0.01",
          "14 -0.15",
          "15 -0.15",
          "16 0.12",
          "17 -0.15",
          "18 -0.15",
          "19 0.54",
          "2 -0.19",
          "20 0.09",
          "21 0.08",
          "22 -0.15",
          "23 0.42",
          "24 -0.15",
          "25 -0.14",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.65",
          "30 -0.15",
          "31 -0.15",
          "32 0.19",
          "33 0.42",
          "4 -0.65",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.37",
          "48 0.15",
          "5 -0.36",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "6 -0.57",
          "7 -0.91",
          "8 -0.55",
          "9 0.36"
        }
      },
      {
        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 { 9, 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 {
          "10",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "1 8 donor",
          "4 9 10 11 12 hydrophobe",
          "6 13 14 15 16 17 18 rings",
          "6 20 21 22 24 26 27 rings",
          "6 25 28 29 30 31 32 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      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 2
    }
  }
}