PC-Compounds ::= {
  {
    id {
      id cid 53383496
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        n,
        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,
        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,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        30
      },
      aid2 {
        12,
        28,
        13,
        22,
        30,
        8,
        11,
        13,
        10,
        15,
        36,
        10,
        16,
        14,
        17,
        9,
        10,
        31,
        12,
        32,
        33,
        14,
        18,
        34,
        35,
        17,
        19,
        16,
        20,
        21,
        22,
        23,
        37,
        24,
        38,
        25,
        39,
        26,
        40,
        27,
        24,
        41,
        42,
        26,
        43,
        44,
        29,
        45,
        46,
        47,
        48,
        30,
        49,
        50
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 4,
        top 9,
        bottom 10,
        below 31,
        parity any,
        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,
          49,
          50
        },
        conformers {
          {
            x {
              { 11028, 10, -4 },
              { 227, 10, -3 },
              { 1868, 10, -3 },
              { 5018, 10, -4 },
              { -26413, 10, -4 },
              { -2449, 10, -3 },
              { 27007, 10, -4 },
              { -6372, 10, -4 },
              { -3996, 10, -4 },
              { -19101, 10, -4 },
              { 12232, 10, -4 },
              { 8566, 10, -4 },
              { 8404, 10, -4 },
              { 22969, 10, -4 },
              { -37243, 10, -4 },
              { -35817, 10, -4 },
              { 2063, 10, -3 },
              { 8896, 10, -4 },
              { 3018, 10, -3 },
              { -47843, 10, -4 },
              { -45444, 10, -4 },
              { 25505, 10, -4 },
              { 16148, 10, -4 },
              { 26788, 10, -4 },
              { -5733, 10, -3 },
              { -56171, 10, -4 },
              { 36141, 10, -4 },
              { 18904, 10, -4 },
              { 35829, 10, -4 },
              { 25027, 10, -4 },
              { -841, 10, -3 },
              { -3338, 10, -4 },
              { -12751, 10, -4 },
              { 17563, 10, -4 },
              { 7435, 10, -4 },
              { -24236, 10, -4 },
              { 829, 10, -4 },
              { 38556, 10, -4 },
              { -4872, 10, -3 },
              { -44631, 10, -4 },
              { 13477, 10, -4 },
              { 32449, 10, -4 },
              { -65764, 10, -4 },
              { -63705, 10, -4 },
              { 43264, 10, -4 },
              { 1208, 10, -3 },
              { 27998, 10, -4 },
              { 21662, 10, -4 },
              { 42626, 10, -4 },
              { 20747, 10, -4 }
            },
            y {
              { 15413, 10, -4 },
              { -13947, 10, -4 },
              { -31759, 10, -4 },
              { 8511, 10, -4 },
              { 11227, 10, -4 },
              { -4661, 10, -4 },
              { -187, 10, -4 },
              { 13009, 10, -4 },
              { 10914, 10, -4 },
              { 6228, 10, -4 },
              { 17871, 10, -4 },
              { 1815, 10, -3 },
              { -4996, 10, -4 },
              { 13198, 10, -4 },
              { 3017, 10, -4 },
              { -682, 10, -3 },
              { -8795, 10, -4 },
              { 31504, 10, -4 },
              { 22149, 10, -4 },
              { 3343, 10, -4 },
              { -17017, 10, -4 },
              { -22778, 10, -4 },
              { 40326, 10, -4 },
              { 35651, 10, -4 },
              { -6882, 10, -4 },
              { -16892, 10, -4 },
              { -28843, 10, -4 },
              { -826, 10, -4 },
              { -42421, 10, -4 },
              { -43686, 10, -4 },
              { 23646, 10, -4 },
              { 226, 10, -4 },
              { 14649, 10, -4 },
              { 14994, 10, -4 },
              { 2893, 10, -3 },
              { 1949, 10, -3 },
              { 36077, 10, -4 },
              { 18598, 10, -4 },
              { 11122, 10, -4 },
              { -24837, 10, -4 },
              { 50852, 10, -4 },
              { 4249, 10, -3 },
              { -7035, 10, -4 },
              { -24708, 10, -4 },
              { -24134, 10, -4 },
              { -8265, 10, -4 },
              { -354, 10, -4 },
              { -4017, 10, -4 },
              { -503, 10, -2 },
              { -51952, 10, -4 }
            },
            z {
              { 47125, 10, -4 },
              { 7094, 10, -4 },
              { 1131, 10, -4 },
              { 1448, 10, -4 },
              { -5694, 10, -4 },
              { 973, 10, -3 },
              { -13959, 10, -4 },
              { 937, 10, -3 },
              { 2445, 10, -3 },
              { 4719, 10, -4 },
              { -6456, 10, -4 },
              { 29335, 10, -4 },
              { 1401, 10, -4 },
              { -14115, 10, -4 },
              { -7526, 10, -4 },
              { 2221, 10, -4 },
              { -6691, 10, -4 },
              { -6941, 10, -4 },
              { -22148, 10, -4 },
              { -16594, 10, -4 },
              { 312, 10, -3 },
              { -645, 10, -3 },
              { -14969, 10, -4 },
              { -22588, 10, -4 },
              { -15558, 10, -4 },
              { -5883, 10, -4 },
              { -12721, 10, -4 },
              { 46205, 10, -4 },
              { -874, 10, -3 },
              { -318, 10, -4 },
              { 8381, 10, -4 },
              { 2678, 10, -3 },
              { 29947, 10, -4 },
              { 23973, 10, -4 },
              { 27766, 10, -4 },
              { -11106, 10, -4 },
              { -1373, 10, -4 },
              { -28111, 10, -4 },
              { -24094, 10, -4 },
              { 10602, 10, -4 },
              { -15262, 10, -4 },
              { -28838, 10, -4 },
              { -22417, 10, -4 },
              { -5324, 10, -4 },
              { -19348, 10, -4 },
              { 42028, 10, -4 },
              { 40156, 10, -4 },
              { 56293, 10, -4 },
              { -11645, 10, -4 },
              { 5163, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "032E914800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 699501, 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 { 55978, 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 {
                  "10721379 63 18339657688673717085",
                  "10764073 3 17692198103209905651",
                  "11552529 35 17196855870293916878",
                  "11578080 2 17985529066791111200",
                  "11582403 64 17316756895805740608",
                  "11720765 8 18337097956916458973",
                  "11763715 3 17416987048965164514",
                  "12156800 1 17104777277462217664",
                  "12160290 23 16052969099802923753",
                  "12788726 201 17249210198507292998",
                  "13009979 54 17843983445788910686",
                  "13911987 19 17829922032152674524",
                  "14068700 675 18127974101009670870",
                  "14674994 50 17550390635364055420",
                  "14844126 61 16961554841763476298",
                  "15878777 1 13377739442736410608",
                  "15968369 26 18122320623079277895",
                  "19315092 285 18059293150652139602",
                  "19319366 153 18127696139120809207",
                  "20505436 4 16978215960117746848",
                  "23419403 2 17338675351078579440",
                  "23559900 14 18337378384485385039",
                  "238 59 18116451399401580780",
                  "25222932 49 16698896198301659559",
                  "376196 1 17533783972536946413",
                  "4280585 95 18117552921206335654",
                  "44802255 64 17176057921044610436",
                  "46194498 28 18187079581601103319",
                  "6669772 16 17486476372966900928"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 58957, 10, -2 },
                  { 873, 10, -2 },
                  { 503, 10, -2 },
                  { 377, 10, -2 },
                  { 1714, 10, -2 },
                  { 343, 10, -2 },
                  { 679, 10, -2 },
                  { 601, 10, -2 },
                  { -558, 10, -2 },
                  { -813, 10, -2 },
                  { -243, 10, -2 },
                  { -358, 10, -2 },
                  { -375, 10, -2 },
                  { -56, 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 { 1294169, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3209, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              61,
              27,
              88,
              91,
              68,
              56,
              67,
              99,
              58,
              66,
              72,
              42,
              95,
              17,
              43,
              98,
              96,
              40,
              37,
              41,
              45,
              39,
              60,
              92,
              90,
              5,
              44,
              100,
              15,
              14,
              10,
              16,
              81,
              21,
              85,
              59,
              53,
              76,
              73,
              46,
              69,
              89,
              74,
              19,
              9,
              26,
              84,
              30,
              77,
              33,
              51,
              79,
              35,
              23,
              57,
              34,
              62,
              55,
              65,
              22,
              70,
              94,
              83,
              31,
              25,
              52,
              11,
              64,
              87,
              49,
              97,
              82,
              8,
              54,
              86,
              78,
              36,
              13,
              29,
              50,
              32,
              80,
              4,
              93,
              7,
              3,
              24,
              20,
              71,
              38,
              48,
              63,
              18,
              6,
              12,
              2,
              75,
              28,
              47
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "41",
          "1 -0.46",
          "10 0.01",
          "11 0.12",
          "12 0.23",
          "13 0.63",
          "14 0.18",
          "15 -0.15",
          "16 0.23",
          "17 0.53",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 0.05",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.23",
          "29 -0.15",
          "3 -0.28",
          "30 -0.01",
          "36 0.27",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.48",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "49 0.15",
          "5 0.03",
          "50 0.15",
          "6 -0.57",
          "7 -0.63",
          "8 0.48"
        }
      },
      {
        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 { 6, 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 {
          "11",
          "1 2 acceptor",
          "1 28 hydrophobe",
          "1 3 acceptor",
          "1 5 donor",
          "1 7 acceptor",
          "3 5 6 10 cation",
          "5 3 22 27 29 30 rings",
          "5 5 6 10 15 16 rings",
          "6 11 14 18 19 23 24 rings",
          "6 15 16 20 21 25 26 rings",
          "6 4 7 11 13 14 17 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}