PC-Compounds ::= {
  {
    id {
      id cid 53384786
    },
    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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        21,
        21,
        21,
        22,
        24,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        19,
        22,
        14,
        23,
        7,
        10,
        12,
        11,
        14,
        39,
        18,
        23,
        46,
        8,
        11,
        28,
        9,
        29,
        30,
        10,
        31,
        32,
        33,
        34,
        35,
        36,
        13,
        37,
        38,
        40,
        41,
        42,
        15,
        16,
        17,
        18,
        43,
        20,
        44,
        19,
        20,
        45,
        22,
        23,
        24,
        25,
        26,
        47,
        27,
        48,
        27,
        49,
        50
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 4,
        top 8,
        bottom 11,
        below 28,
        parity clockwise,
        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 {
              { 36983, 10, -4 },
              { -20793, 10, -4 },
              { 50323, 10, -4 },
              { -63411, 10, -4 },
              { -259, 10, -2 },
              { 29375, 10, -4 },
              { -49518, 10, -4 },
              { -49532, 10, -4 },
              { -63995, 10, -4 },
              { -71555, 10, -4 },
              { -39315, 10, -4 },
              { -67045, 10, -4 },
              { -81555, 10, -4 },
              { -17396, 10, -4 },
              { -409, 10, -3 },
              { 6503, 10, -4 },
              { -1887, 10, -4 },
              { 19499, 10, -4 },
              { 21612, 10, -4 },
              { 10859, 10, -4 },
              { 49447, 10, -4 },
              { 47595, 10, -4 },
              { 43098, 10, -4 },
              { 58193, 10, -4 },
              { 54485, 10, -4 },
              { 64936, 10, -4 },
              { 63082, 10, -4 },
              { -47225, 10, -4 },
              { -42841, 10, -4 },
              { -46351, 10, -4 },
              { -67859, 10, -4 },
              { -64889, 10, -4 },
              { -72131, 10, -4 },
              { -81718, 10, -4 },
              { -39538, 10, -4 },
              { -41349, 10, -4 },
              { -65206, 10, -4 },
              { -60911, 10, -4 },
              { -22566, 10, -4 },
              { -83938, 10, -4 },
              { -88447, 10, -4 },
              { -83581, 10, -4 },
              { 4762, 10, -4 },
              { -9868, 10, -4 },
              { 12227, 10, -4 },
              { 25748, 10, -4 },
              { 59808, 10, -4 },
              { 53241, 10, -4 },
              { 71644, 10, -4 },
              { 68339, 10, -4 }
            },
            y {
              { 14517, 10, -4 },
              { -1805, 10, -3 },
              { -24931, 10, -4 },
              { -204, 10, -4 },
              { 2246, 10, -4 },
              { -15993, 10, -4 },
              { 2235, 10, -4 },
              { 17196, 10, -4 },
              { 20559, 10, -4 },
              { 7443, 10, -4 },
              { -1233, 10, -4 },
              { -14324, 10, -4 },
              { -1632, 10, -3 },
              { -6498, 10, -4 },
              { -1595, 10, -4 },
              { -10542, 10, -4 },
              { 12028, 10, -4 },
              { -5991, 10, -4 },
              { 7725, 10, -4 },
              { 16653, 10, -4 },
              { -4569, 10, -4 },
              { 8972, 10, -4 },
              { -15563, 10, -4 },
              { -8374, 10, -4 },
              { 18592, 10, -4 },
              { 1267, 10, -4 },
              { 14755, 10, -4 },
              { -3267, 10, -4 },
              { 19463, 10, -4 },
              { 23296, 10, -4 },
              { 27998, 10, -4 },
              { 24729, 10, -4 },
              { 2521, 10, -4 },
              { 9276, 10, -4 },
              { -11931, 10, -4 },
              { 4219, 10, -4 },
              { -18969, 10, -4 },
              { -19701, 10, -4 },
              { 11383, 10, -4 },
              { -11265, 10, -4 },
              { -12747, 10, -4 },
              { -26995, 10, -4 },
              { -21215, 10, -4 },
              { 1936, 10, -3 },
              { 27327, 10, -4 },
              { -25284, 10, -4 },
              { -18868, 10, -4 },
              { 29206, 10, -4 },
              { -1758, 10, -4 },
              { 22298, 10, -4 }
            },
            z {
              { -14888, 10, -4 },
              { -2558, 10, -4 },
              { -10049, 10, -4 },
              { 4885, 10, -4 },
              { 7425, 10, -4 },
              { -831, 10, -3 },
              { 763, 10, -4 },
              { -244, 10, -3 },
              { -591, 10, -3 },
              { -4592, 10, -4 },
              { 1153, 10, -3 },
              { 4867, 10, -4 },
              { 8727, 10, -4 },
              { 558, 10, -4 },
              { -266, 10, -3 },
              { -4143, 10, -4 },
              { -4236, 10, -4 },
              { -6953, 10, -4 },
              { -8954, 10, -4 },
              { -7485, 10, -4 },
              { 102, 10, -3 },
              { -184, 10, -3 },
              { -6577, 10, -4 },
              { 11327, 10, -4 },
              { 5695, 10, -4 },
              { 18808, 10, -4 },
              { 1599, 10, -3 },
              { -848, 10, -3 },
              { -10814, 10, -4 },
              { 6103, 10, -4 },
              { 1157, 10, -4 },
              { -15992, 10, -4 },
              { -14388, 10, -4 },
              { -964, 10, -4 },
              { 13852, 10, -4 },
              { 2082, 10, -3 },
              { -4903, 10, -4 },
              { 12182, 10, -4 },
              { 10301, 10, -4 },
              { 18149, 10, -4 },
              { 1011, 10, -4 },
              { 10123, 10, -4 },
              { -2839, 10, -4 },
              { -3538, 10, -4 },
              { -9116, 10, -4 },
              { -10343, 10, -4 },
              { 13687, 10, -4 },
              { 3652, 10, -4 },
              { 26795, 10, -4 },
              { 21771, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "032E965200000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 808699, 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 { 45686, 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 18409728503907505344",
                  "10165383 225 18130506427651069624",
                  "11719270 70 18409450284416122359",
                  "11796584 16 15575011567317994506",
                  "12166972 35 18410864278345503697",
                  "125118 31 18341896255661748417",
                  "12516196 113 18272371975300686241",
                  "13073987 5 18201445744568325145",
                  "13533116 47 17988366971011194566",
                  "13692114 37 17676208021677635539",
                  "13782708 43 17168148957532392715",
                  "13835254 42 17774732956666642352",
                  "13914758 101 17022897948481292869",
                  "14170010 4 18341615927393378093",
                  "14251764 18 17822292413439736308",
                  "14347424 109 17748821939167156132",
                  "14461889 52 18411138069029629771",
                  "15142383 8 17095517375258912628",
                  "15183329 4 17022906739783371681",
                  "15352257 5 10665236934109914985",
                  "15419008 42 18119238468457834655",
                  "15419008 91 18335968801656891061",
                  "1577012 14 17676779733764818485",
                  "1979834 28 18342741810805998206",
                  "20157964 124 17988644082274602622",
                  "20511986 3 18202271511580443647",
                  "20567600 234 18131067156125178296",
                  "21130935 74 18342463604041475923",
                  "21315759 40 15864072092060570499",
                  "21792934 111 18338508638951001880",
                  "21859007 373 18041830702083818037",
                  "220451 1 12751243584444791061",
                  "22149856 69 18200049373528134609",
                  "23081809 10 16805614672133609735",
                  "23522609 53 14130205931900363727",
                  "3004659 81 17894642439401075132",
                  "3383291 50 18040722498033130907",
                  "34797466 226 16200159806558465996",
                  "4072396 5 18409166615122171028",
                  "4073 2 17676779780439518971",
                  "4325135 7 13183017423752793281",
                  "4340502 62 18202283610904113086",
                  "465052 167 12324239443541744000",
                  "5104073 3 18341901731950259857",
                  "6441014 3 17259066190875737134"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 53282, 10, -2 },
                  { 227, 10, -1 },
                  { 216, 10, -2 },
                  { 129, 10, -2 },
                  { 2684, 10, -2 },
                  { 5, 10, -2 },
                  { 29, 10, -2 },
                  { 7, 10, -1 },
                  { 755, 10, -2 },
                  { 4, 10, -2 },
                  { -43, 10, -2 },
                  { -209, 10, -2 },
                  { -5, 10, -2 },
                  { 169, 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 { 1138076, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 296, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              3,
              49,
              70,
              13,
              61,
              6,
              30,
              93,
              54,
              48,
              88,
              66,
              109,
              81,
              46,
              55,
              107,
              15,
              77,
              113,
              35,
              82,
              102,
              63,
              106,
              10,
              24,
              16,
              27,
              90,
              91,
              96,
              62,
              79,
              12,
              83,
              89,
              4,
              92,
              18,
              52,
              51,
              67,
              44,
              32,
              76,
              110,
              95,
              42,
              1,
              69,
              101,
              80,
              97,
              112,
              47,
              28,
              39,
              5,
              60,
              31,
              72,
              43,
              71,
              50,
              17,
              45,
              22,
              11,
              87,
              84,
              40,
              99,
              20,
              111,
              74,
              58,
              75,
              14,
              73,
              33,
              57,
              105,
              34,
              9,
              25,
              21,
              19,
              59,
              64,
              7,
              65,
              85,
              103,
              56,
              26,
              53,
              68,
              86,
              38,
              98,
              23,
              2,
              104,
              37,
              108,
              78,
              8,
              100,
              94,
              41,
              29,
              36
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "33",
          "1 -0.2",
          "10 0.27",
          "11 0.3",
          "12 0.27",
          "14 0.54",
          "15 0.09",
          "16 -0.15",
          "17 -0.15",
          "18 0.12",
          "19 0.1",
          "2 -0.57",
          "20 -0.15",
          "21 0.09",
          "22 0.1",
          "23 0.54",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "3 -0.57",
          "39 0.37",
          "4 -0.81",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.37",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.73",
          "50 0.15",
          "6 -0.55",
          "7 0.27"
        }
      },
      {
        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 { 64, 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 {
          "9",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 5 donor",
          "1 6 donor",
          "5 4 7 8 9 10 rings",
          "6 15 16 17 18 19 20 rings",
          "6 21 22 24 25 26 27 rings",
          "7 1 6 18 19 21 22 23 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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 4
    }
  }
}