PC-Compounds ::= {
  {
    id {
      id cid 273032
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        21
      },
      aid2 {
        7,
        17,
        12,
        40,
        20,
        42,
        8,
        15,
        18,
        6,
        7,
        9,
        10,
        8,
        11,
        22,
        12,
        23,
        13,
        24,
        15,
        25,
        26,
        16,
        17,
        14,
        27,
        28,
        14,
        29,
        16,
        30,
        31,
        32,
        33,
        34,
        35,
        19,
        20,
        36,
        37,
        38,
        21,
        39,
        21,
        41
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 7,
        bottom 9,
        below 10,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 5,
        top 8,
        bottom 11,
        below 22,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 1,
        top 5,
        bottom 12,
        below 23,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 4,
        top 6,
        bottom 13,
        below 24,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 2,
        top 7,
        bottom 14,
        below 29,
        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
        },
        conformers {
          {
            x {
              { 204, 10, -2 },
              { 24984, 10, -4 },
              { 35801, 10, -4 },
              { -31095, 10, -4 },
              { -2933, 10, -4 },
              { -12906, 10, -4 },
              { 1044, 10, -3 },
              { -23516, 10, -4 },
              { -10457, 10, -4 },
              { 2772, 10, -4 },
              { -614, 10, -3 },
              { 15696, 10, -4 },
              { -17175, 10, -4 },
              { 4666, 10, -4 },
              { -22938, 10, -4 },
              { -3616, 10, -4 },
              { 15849, 10, -4 },
              { -42988, 10, -4 },
              { 3507, 10, -4 },
              { 23, 10, -1 },
              { 16649, 10, -4 },
              { -18027, 10, -4 },
              { 9864, 10, -4 },
              { -30566, 10, -4 },
              { -13572, 10, -4 },
              { -3961, 10, -4 },
              { -13625, 10, -4 },
              { -171, 10, -3 },
              { 21288, 10, -4 },
              { -15937, 10, -4 },
              { -23918, 10, -4 },
              { 8996, 10, -4 },
              { 271, 10, -4 },
              { -19928, 10, -4 },
              { -28924, 10, -4 },
              { -40617, 10, -4 },
              { -4916, 10, -3 },
              { -49241, 10, -4 },
              { -937, 10, -4 },
              { 28369, 10, -4 },
              { 21947, 10, -4 },
              { 39049, 10, -4 }
            },
            y {
              { 3608, 10, -4 },
              { 31842, 10, -4 },
              { -20365, 10, -4 },
              { -358, 10, -4 },
              { 6794, 10, -4 },
              { 13006, 10, -4 },
              { 1405, 10, -3 },
              { 2062, 10, -4 },
              { 3483, 10, -4 },
              { -5719, 10, -4 },
              { 19215, 10, -4 },
              { 21999, 10, -4 },
              { -10745, 10, -4 },
              { 29042, 10, -4 },
              { -52, 10, -2 },
              { -1448, 10, -3 },
              { -7308, 10, -4 },
              { -8596, 10, -4 },
              { -2586, 10, -3 },
              { -18535, 10, -4 },
              { -27934, 10, -4 },
              { 21346, 10, -4 },
              { 20627, 10, -4 },
              { 6315, 10, -4 },
              { 12875, 10, -4 },
              { -1643, 10, -4 },
              { 24517, 10, -4 },
              { 11597, 10, -4 },
              { 15413, 10, -4 },
              { -8729, 10, -4 },
              { -19333, 10, -4 },
              { 33998, 10, -4 },
              { 37068, 10, -4 },
              { -15629, 10, -4 },
              { -5117, 10, -4 },
              { -19077, 10, -4 },
              { -4732, 10, -4 },
              { -8318, 10, -4 },
              { -33136, 10, -4 },
              { 36528, 10, -4 },
              { -36905, 10, -4 },
              { -28806, 10, -4 }
            },
            z {
              { 11571, 10, -4 },
              { 829, 10, -4 },
              { 5106, 10, -4 },
              { 5482, 10, -4 },
              { 6062, 10, -4 },
              { -3763, 10, -4 },
              { 8446, 10, -4 },
              { -7039, 10, -4 },
              { 19142, 10, -4 },
              { 404, 10, -4 },
              { -16028, 10, -4 },
              { -3715, 10, -4 },
              { -13522, 10, -4 },
              { -1156, 10, -3 },
              { 16674, 10, -4 },
              { -8147, 10, -4 },
              { 4534, 10, -4 },
              { 3592, 10, -4 },
              { -11928, 10, -4 },
              { 1055, 10, -4 },
              { -7196, 10, -4 },
              { 1292, 10, -4 },
              { 17208, 10, -4 },
              { -14308, 10, -4 },
              { 23909, 10, -4 },
              { 26355, 10, -4 },
              { -22033, 10, -4 },
              { -22538, 10, -4 },
              { -10472, 10, -4 },
              { -24247, 10, -4 },
              { -1278, 10, -3 },
              { -20335, 10, -4 },
              { -5497, 10, -4 },
              { 15078, 10, -4 },
              { 2587, 10, -3 },
              { 1506, 10, -4 },
              { -4592, 10, -4 },
              { 12588, 10, -4 },
              { -18666, 10, -4 },
              { -6991, 10, -4 },
              { -10326, 10, -4 },
              { 1527, 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 "00042A8800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 732806, 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 { 52787, 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 {
                  "10863032 1 18338237033730009781",
                  "10948715 1 17980490271246254813",
                  "11578080 2 16696904750409425617",
                  "12035758 1 17977382733764510121",
                  "12403814 3 18267293249434843186",
                  "12423570 1 8746135590466534289",
                  "12592029 89 18119538875328612121",
                  "13140716 1 18050275162080634336",
                  "13172582 1 18201712903902346202",
                  "13299463 15 16977276766617410860",
                  "13681431 1 18117867471572724813",
                  "141345 1 11037803300774929797",
                  "14142880 1 17697874774485994264",
                  "14181834 199 18340217365924985303",
                  "144361 1 17980722096347938455",
                  "14817 1 8207888017062705449",
                  "15881359 60 18054478397122527019",
                  "16945 1 18130212796766813879",
                  "17357779 13 18125142854240928111",
                  "1813 80 18197516046475717406",
                  "19868273 325 18120660123590590494",
                  "21029758 27 18338800013954060406",
                  "21330990 113 16755810897063185945",
                  "22182313 1 18195502845570745264",
                  "22907989 373 17474692554432475534",
                  "2334 1 18054773246569570102",
                  "23419403 2 17968361386523090293",
                  "23493267 7 17541374636106589546",
                  "23557571 272 17904769869227212630",
                  "2748010 2 18053641608854977494",
                  "3060560 45 18192438682193582972",
                  "404807 78 16520763980632679237",
                  "576247 118 17974036992557586131",
                  "5845 1 17271724975291910831",
                  "7364860 26 18410580625208080393",
                  "81228 2 17470471537519296088",
                  "8272917 22 18339655524563697779",
                  "84936 31 18339095894097763165",
                  "90525 40 17687748654440492460"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 40958, 10, -2 },
                  { 431, 10, -2 },
                  { 334, 10, -2 },
                  { 152, 10, -2 },
                  { 215, 10, -2 },
                  { 104, 10, -2 },
                  { -17, 10, -2 },
                  { -18, 10, -1 },
                  { -109, 10, -2 },
                  { -289, 10, -2 },
                  { 134, 10, -2 },
                  { 53, 10, -2 },
                  { 12, 10, -2 },
                  { 16, 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 { 924767, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2136, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              8,
              4,
              6,
              2,
              3,
              7,
              9,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "21",
          "1 -0.36",
          "10 -0.14",
          "12 0.28",
          "13 0.14",
          "15 0.27",
          "16 -0.14",
          "17 0.08",
          "18 0.27",
          "19 -0.15",
          "2 -0.68",
          "20 0.08",
          "21 -0.15",
          "3 -0.53",
          "39 0.15",
          "4 -0.81",
          "40 0.4",
          "41 0.15",
          "42 0.45",
          "5 0.14",
          "7 0.28",
          "8 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 { 16, 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 {
          "10",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 donor",
          "1 4 cation",
          "5 1 5 7 10 17 rings",
          "6 10 16 17 19 20 21 rings",
          "6 4 5 6 8 9 15 rings",
          "6 5 6 7 11 12 14 rings",
          "6 5 6 8 10 13 16 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      atom-chiral 5,
      atom-chiral-def 0,
      atom-chiral-undef 5,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}