PC-Compounds ::= {
  {
    id {
      id cid 67288888
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        n,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        16,
        16,
        16,
        17,
        18,
        18,
        20,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        15,
        21,
        9,
        13,
        16,
        12,
        15,
        33,
        17,
        19,
        19,
        20,
        19,
        21,
        39,
        21,
        22,
        40,
        10,
        11,
        12,
        28,
        29,
        14,
        15,
        30,
        31,
        14,
        17,
        32,
        34,
        35,
        36,
        18,
        20,
        37,
        38,
        23,
        24,
        25,
        41,
        26,
        42,
        27,
        43,
        27,
        44,
        45
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          44,
          45
        },
        conformers {
          {
            x {
              { -59106, 10, -4 },
              { 19592, 10, -4 },
              { -25005, 10, -4 },
              { -55886, 10, -4 },
              { -135, 10, -3 },
              { 5817, 10, -4 },
              { 21374, 10, -4 },
              { 4048, 10, -3 },
              { -3542, 10, -3 },
              { -39979, 10, -4 },
              { -41243, 10, -4 },
              { -47162, 10, -4 },
              { -24106, 10, -4 },
              { -34104, 10, -4 },
              { -52711, 10, -4 },
              { -16449, 10, -4 },
              { -14114, 10, -4 },
              { -17658, 10, -4 },
              { 7975, 10, -4 },
              { -7168, 10, -4 },
              { 26445, 10, -4 },
              { 49451, 10, -4 },
              { 63212, 10, -4 },
              { 44535, 10, -4 },
              { 72058, 10, -4 },
              { 53378, 10, -4 },
              { 67141, 10, -4 },
              { -31734, 10, -4 },
              { -46948, 10, -4 },
              { -53229, 10, -4 },
              { -39839, 10, -4 },
              { -36027, 10, -4 },
              { -63905, 10, -4 },
              { -1367, 10, -3 },
              { -21814, 10, -4 },
              { -7586, 10, -4 },
              { -27944, 10, -4 },
              { -8969, 10, -4 },
              { 2815, 10, -3 },
              { 44824, 10, -4 },
              { 67175, 10, -4 },
              { 34045, 10, -4 },
              { 82772, 10, -4 },
              { 49564, 10, -4 },
              { 74027, 10, -4 }
            },
            y {
              { -8066, 10, -4 },
              { -3744, 10, -4 },
              { -1734, 10, -4 },
              { -24634, 10, -4 },
              { 14035, 10, -4 },
              { 37036, 10, -4 },
              { 19588, 10, -4 },
              { 677, 10, -3 },
              { -10038, 10, -4 },
              { -21597, 10, -4 },
              { -5776, 10, -4 },
              { -31346, 10, -4 },
              { 7932, 10, -4 },
              { 5691, 10, -4 },
              { -12632, 10, -4 },
              { -2852, 10, -4 },
              { 18392, 10, -4 },
              { 31721, 10, -4 },
              { 2375, 10, -3 },
              { 40687, 10, -4 },
              { 6429, 10, -4 },
              { -416, 10, -3 },
              { -1886, 10, -4 },
              { -17209, 10, -4 },
              { -12661, 10, -4 },
              { -27985, 10, -4 },
              { -25711, 10, -4 },
              { -26774, 10, -4 },
              { -18049, 10, -4 },
              { -38481, 10, -4 },
              { -37014, 10, -4 },
              { 1164, 10, -3 },
              { -29807, 10, -4 },
              { 7117, 10, -4 },
              { -7913, 10, -4 },
              { -8579, 10, -4 },
              { 35095, 10, -4 },
              { 51378, 10, -4 },
              { 27161, 10, -4 },
              { 15962, 10, -4 },
              { 8233, 10, -4 },
              { -19798, 10, -4 },
              { -10891, 10, -4 },
              { -38152, 10, -4 },
              { -34101, 10, -4 }
            },
            z {
              { -19911, 10, -4 },
              { -846, 10, -4 },
              { 9904, 10, -4 },
              { -4118, 10, -4 },
              { 34, 10, -4 },
              { 636, 10, -4 },
              { -164, 10, -4 },
              { -886, 10, -4 },
              { 6915, 10, -4 },
              { 14988, 10, -4 },
              { -4833, 10, -4 },
              { 5579, 10, -4 },
              { 186, 10, -4 },
              { -9068, 10, -4 },
              { -10482, 10, -4 },
              { 21529, 10, -4 },
              { 364, 10, -4 },
              { 831, 10, -4 },
              { 192, 10, -4 },
              { 948, 10, -4 },
              { -653, 10, -4 },
              { -1374, 10, -4 },
              { -1543, 10, -4 },
              { -1688, 10, -4 },
              { -2027, 10, -4 },
              { -2172, 10, -4 },
              { -2342, 10, -4 },
              { 19986, 10, -4 },
              { 22673, 10, -4 },
              { 11241, 10, -4 },
              { -294, 10, -4 },
              { -17898, 10, -4 },
              { -7587, 10, -4 },
              { 25037, 10, -4 },
              { 29587, 10, -4 },
              { 1869, 10, -3 },
              { 1114, 10, -4 },
              { 1312, 10, -4 },
              { -44, 10, -4 },
              { -68, 10, -3 },
              { -1302, 10, -4 },
              { -1585, 10, -4 },
              { -2159, 10, -4 },
              { -2418, 10, -4 },
              { -2718, 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 "0402BF3800000005"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 680161, 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 { 55973, 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 11527948971361733534",
                  "10254770 206 16532004175548293282",
                  "10483366 6 18338223866172657349",
                  "10622 236 17342636084130797759",
                  "10693767 8 18198046179280531127",
                  "11135609 201 8790884073398031421",
                  "11410812 94 16733250258986346116",
                  "12107183 9 18269855193780865137",
                  "12342043 65 17389121228408638251",
                  "12760667 363 18411139117238519593",
                  "13540713 5 18267325233719654233",
                  "13631057 29 18411136888730774336",
                  "13782708 43 17988642953020281982",
                  "13911852 28 18412263977626087637",
                  "14168556 18 18412542142348973792",
                  "14429380 30 18410015438035711718",
                  "14659021 117 18335419028535955304",
                  "14866123 147 18340211774447817497",
                  "14931854 50 17895464852334066923",
                  "14950920 106 16486968522749593754",
                  "15183329 4 16588018001024013890",
                  "15250474 111 17971467391609443610",
                  "15352361 1 18410294722257023232",
                  "15519825 34 14835542765698755479",
                  "15803439 3 16957292094721749733",
                  "15927050 60 17906451022442875705",
                  "17492 89 18122907796695390099",
                  "19246450 95 18126309484124518665",
                  "19315092 285 17632014255652304656",
                  "20691028 202 8502651502413276886",
                  "20775438 99 17691103247517361027",
                  "21033650 10 16950554450954757645",
                  "21307412 95 18333724750364796751",
                  "21703447 108 18338223943282069960",
                  "21756936 100 8142077641935591384",
                  "23559900 14 18262231256941102337",
                  "25025965 108 18056738967687777526",
                  "255183 313 17980218400054601057",
                  "2748736 6 8718549372391909182",
                  "3004659 81 18040431114165388532",
                  "32027 91 18340200916427127395",
                  "329604 57 18408328783135513604",
                  "4073 2 18265057921569460714",
                  "437815 12 18408317813425016871",
                  "444735 79 10807641355655658141",
                  "444735 86 18261669269387793162",
                  "463206 1 18335426828028233811",
                  "484985 159 18338237046894635789",
                  "5309563 4 18411983584891659626",
                  "5718773 13 18412822512327203294",
                  "58260988 647 18191312778967784499",
                  "613672 6 18263912384112201232",
                  "6201460 15 17197400544792749935",
                  "6431902 208 18410294688261684542",
                  "7970288 3 18411699923856028502"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 51402, 10, -2 },
                  { 1705, 10, -2 },
                  { 435, 10, -2 },
                  { 114, 10, -2 },
                  { 2186, 10, -2 },
                  { 286, 10, -2 },
                  { 2, 10, -1 },
                  { -1916, 10, -2 },
                  { -402, 10, -2 },
                  { -162, 10, -2 },
                  { 29, 10, -2 },
                  { -195, 10, -2 },
                  { -49, 10, -2 },
                  { 46, 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 { 1129891, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2726, 10, -1 }
              }
            }
          }
        },
        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 {
              5,
              47,
              23,
              43,
              50,
              2,
              44,
              15,
              38,
              56,
              49,
              29,
              12,
              22,
              41,
              42,
              32,
              55,
              46,
              14,
              13,
              9,
              21,
              10,
              36,
              30,
              57,
              33,
              28,
              40,
              37,
              1,
              48,
              16,
              20,
              52,
              8,
              51,
              17,
              45,
              53,
              11,
              34,
              19,
              3,
              39,
              18,
              25,
              7,
              26,
              6,
              54,
              27,
              24,
              4,
              35,
              31
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "38",
          "1 -0.57",
          "10 0.18",
          "11 -0.09",
          "12 0.3",
          "13 -0.2",
          "14 -0.15",
          "15 0.72",
          "16 0.26",
          "17 0.36",
          "18 -0.15",
          "19 0.74",
          "2 -0.57",
          "20 0.16",
          "21 0.69",
          "22 0.12",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "3 0.05",
          "32 0.15",
          "33 0.37",
          "37 0.15",
          "38 0.15",
          "39 0.37",
          "4 -0.73",
          "40 0.37",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "5 -0.62",
          "6 -0.62",
          "7 -0.55",
          "8 -0.55",
          "9 -0.33"
        }
      },
      {
        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 { 56, 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 {
          "11",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 cation",
          "1 4 donor",
          "1 5 acceptor",
          "1 7 donor",
          "1 8 donor",
          "5 3 9 11 13 14 rings",
          "6 22 23 24 25 26 27 rings",
          "6 4 9 10 11 12 15 rings",
          "6 5 6 17 18 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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 71
    }
  }
}