PC-Compounds ::= {
  {
    id {
      id cid 51900008
    },
    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
      },
      element {
        s,
        o,
        o,
        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,
        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,
        4,
        5,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        21,
        22,
        22,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        27,
        28
      },
      aid2 {
        13,
        14,
        20,
        22,
        19,
        27,
        24,
        28,
        20,
        19,
        21,
        23,
        13,
        21,
        33,
        15,
        23,
        40,
        12,
        14,
        16,
        13,
        19,
        17,
        18,
        20,
        29,
        30,
        31,
        32,
        34,
        35,
        36,
        37,
        38,
        39,
        22,
        41,
        42,
        24,
        25,
        26,
        43,
        28,
        44,
        46,
        47,
        48,
        45
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 15,
        above 10,
        top 20,
        bottom 18,
        below 29,
        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,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48
        },
        conformers {
          {
            x {
              { -29203, 10, -4 },
              { 20869, 10, -4 },
              { -12576, 10, -4 },
              { 17575, 10, -4 },
              { 38808, 10, -4 },
              { -24157, 10, -4 },
              { -5394, 10, -4 },
              { 2513, 10, -3 },
              { -7137, 10, -4 },
              { 33031, 10, -4 },
              { -39943, 10, -4 },
              { -26992, 10, -4 },
              { -20084, 10, -4 },
              { -4244, 10, -3 },
              { 41405, 10, -4 },
              { -49627, 10, -4 },
              { -54576, 10, -4 },
              { 53324, 10, -4 },
              { -21416, 10, -4 },
              { 33726, 10, -4 },
              { -915, 10, -4 },
              { 1297, 10, -3 },
              { 2548, 10, -3 },
              { 17161, 10, -4 },
              { 8635, 10, -4 },
              { 3478, 10, -4 },
              { -6355, 10, -4 },
              { 9222, 10, -4 },
              { 44901, 10, -4 },
              { -50587, 10, -4 },
              { -59649, 10, -4 },
              { -46327, 10, -4 },
              { -1971, 10, -4 },
              { -63063, 10, -4 },
              { -53361, 10, -4 },
              { -57157, 10, -4 },
              { 50112, 10, -4 },
              { 59051, 10, -4 },
              { 60054, 10, -4 },
              { 32162, 10, -4 },
              { 17483, 10, -4 },
              { 12228, 10, -4 },
              { 6368, 10, -4 },
              { -3553, 10, -4 },
              { 8443, 10, -4 },
              { -903, 10, -4 },
              { -139, 10, -2 },
              { 736, 10, -4 }
            },
            y {
              { 18779, 10, -4 },
              { 17498, 10, -4 },
              { -433, 10, -4 },
              { -22997, 10, -4 },
              { 27867, 10, -4 },
              { -19473, 10, -4 },
              { 33927, 10, -4 },
              { -13656, 10, -4 },
              { 16164, 10, -4 },
              { -4903, 10, -4 },
              { -1055, 10, -4 },
              { 588, 10, -4 },
              { 1102, 10, -3 },
              { 8183, 10, -4 },
              { 5281, 10, -4 },
              { -11485, 10, -4 },
              { 9853, 10, -4 },
              { 8008, 10, -4 },
              { -7494, 10, -4 },
              { 18144, 10, -4 },
              { 2683, 10, -3 },
              { 29259, 10, -4 },
              { -13651, 10, -4 },
              { -23408, 10, -4 },
              { -33319, 10, -4 },
              { -39386, 10, -4 },
              { -7391, 10, -4 },
              { -32751, 10, -4 },
              { 1644, 10, -4 },
              { -11731, 10, -4 },
              { -9748, 10, -4 },
              { -21349, 10, -4 },
              { 11294, 10, -4 },
              { 12874, 10, -4 },
              { 17415, 10, -4 },
              { 43, 10, -3 },
              { 11915, 10, -4 },
              { -1152, 10, -4 },
              { 15406, 10, -4 },
              { -5273, 10, -4 },
              { 37721, 10, -4 },
              { 3151, 10, -3 },
              { -35873, 10, -4 },
              { -47564, 10, -4 },
              { -33709, 10, -4 },
              { -16115, 10, -4 },
              { -10388, 10, -4 },
              { -587, 10, -4 }
            },
            z {
              { 12827, 10, -4 },
              { 1007, 10, -4 },
              { -23515, 10, -4 },
              { 18385, 10, -4 },
              { -8949, 10, -4 },
              { -1775, 10, -3 },
              { 13422, 10, -4 },
              { -14972, 10, -4 },
              { -1894, 10, -4 },
              { 5002, 10, -4 },
              { 529, 10, -4 },
              { -5179, 10, -4 },
              { 584, 10, -4 },
              { 10437, 10, -4 },
              { -799, 10, -4 },
              { -3688, 10, -4 },
              { 18746, 10, -4 },
              { 8244, 10, -4 },
              { -15739, 10, -4 },
              { -3458, 10, -4 },
              { 4469, 10, -4 },
              { -1035, 10, -4 },
              { -2695, 10, -4 },
              { 4807, 10, -4 },
              { 53, 10, -3 },
              { 12232, 10, -4 },
              { -3437, 10, -3 },
              { 22825, 10, -4 },
              { -10535, 10, -4 },
              { -14595, 10, -4 },
              { 35, 10, -3 },
              { -265, 10, -4 },
              { -9179, 10, -4 },
              { 12517, 10, -4 },
              { 26574, 10, -4 },
              { 23697, 10, -4 },
              { 17969, 10, -4 },
              { 1005, 10, -3 },
              { 3779, 10, -4 },
              { 15122, 10, -4 },
              { 4261, 10, -4 },
              { -11735, 10, -4 },
              { -9724, 10, -4 },
              { 12865, 10, -4 },
              { 33556, 10, -4 },
              { -3065, 10, -3 },
              { -417, 10, -2 },
              { -39157, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.04.04"
                },
                value sval "0317EE6800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 501431, 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 { 45674, 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 {
                  "10064457 181 18044382848880981556",
                  "10119406 146 18409735037745161694",
                  "1100329 8 18263639731620821528",
                  "11578080 2 17750508486803319269",
                  "12107698 1 18127981814802199798",
                  "12156800 1 17106833737789114670",
                  "12553582 1 18194398896972844291",
                  "12633257 1 18188479294062344846",
                  "13583140 156 18189335676334572549",
                  "14341114 328 18413107281416891582",
                  "14787075 74 18266457788085692479",
                  "15403338 16 18263645057411760867",
                  "19319366 153 18412262830822249720",
                  "19930381 70 18262522481451215115",
                  "20764821 26 18261961871996468394",
                  "21421861 104 18193001425956945312",
                  "23559900 14 17128472904529596767",
                  "35225 105 17474146504980158415",
                  "392239 28 18264215866823687603",
                  "4409770 3 15242259057180411200",
                  "445580 8 18272924995088979736",
                  "463206 1 18340770450286040105",
                  "469060 322 16950840435505015799",
                  "57091435 65 18194119612334749442",
                  "6287921 2 18198058067132743562",
                  "7097593 13 17398955972823605723",
                  "9981440 41 16260077967392144929"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 52903, 10, -2 },
                  { 912, 10, -2 },
                  { 448, 10, -2 },
                  { 221, 10, -2 },
                  { 254, 10, -2 },
                  { 171, 10, -2 },
                  { -139, 10, -2 },
                  { -321, 10, -2 },
                  { 247, 10, -2 },
                  { -291, 10, -2 },
                  { 206, 10, -2 },
                  { 11, 10, -1 },
                  { 122, 10, -2 },
                  { -201, 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 { 1096558, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3034, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              121,
              85,
              52,
              68,
              140,
              137,
              34,
              21,
              103,
              75,
              7,
              3,
              82,
              39,
              26,
              66,
              27,
              99,
              17,
              120,
              18,
              31,
              129,
              89,
              136,
              118,
              54,
              56,
              126,
              105,
              81,
              22,
              33,
              104,
              6,
              110,
              87,
              133,
              72,
              130,
              37,
              12,
              79,
              69,
              60,
              16,
              43,
              139,
              5,
              57,
              63,
              42,
              32,
              23,
              93,
              134,
              112,
              11,
              65,
              28,
              41,
              125,
              14,
              78,
              50,
              100,
              44,
              76,
              58,
              59,
              67,
              98,
              90,
              53,
              48,
              141,
              46,
              73,
              127,
              135,
              91,
              61,
              107,
              115,
              4,
              83,
              20,
              109,
              13,
              117,
              106,
              84,
              49,
              131,
              74,
              138,
              102,
              113,
              15,
              123,
              124,
              29,
              108,
              97,
              70,
              10,
              25,
              45,
              96,
              64,
              38,
              55,
              88,
              35,
              111,
              92,
              36,
              71,
              94,
              2,
              77,
              9,
              116,
              51,
              101,
              95,
              24,
              62,
              80,
              47,
              86,
              19,
              132,
              122,
              128,
              114,
              8,
              30,
              119,
              40
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "32",
          "1 -0.08",
          "10 -0.73",
          "11 -0.18",
          "12 -0.09",
          "13 0.1",
          "14 -0.14",
          "15 0.36",
          "16 0.18",
          "17 0.18",
          "19 0.81",
          "2 -0.43",
          "20 0.66",
          "21 0.57",
          "22 0.34",
          "23 0.71",
          "24 0.05",
          "25 -0.15",
          "26 -0.15",
          "27 0.28",
          "28 -0.01",
          "3 -0.43",
          "33 0.37",
          "4 -0.28",
          "40 0.37",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "5 -0.57",
          "6 -0.57",
          "7 -0.57",
          "8 -0.57",
          "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 { 11, 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 {
          "9",
          "1 10 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 donor",
          "5 1 11 12 13 14 rings",
          "5 4 24 25 26 28 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 14
    }
  }
}