PC-Compounds ::= {
  {
    id {
      id cid 5281345
    },
    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 {
        o,
        o,
        n,
        n,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        12,
        41,
        15,
        6,
        10,
        16,
        14,
        19,
        40,
        6,
        7,
        12,
        25,
        8,
        26,
        9,
        11,
        27,
        13,
        28,
        29,
        10,
        18,
        30,
        31,
        15,
        32,
        33,
        34,
        35,
        14,
        17,
        15,
        36,
        37,
        38,
        19,
        21,
        20,
        39,
        22,
        42,
        43,
        44,
        23,
        45,
        24,
        46,
        24,
        47,
        48
      },
      order {
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 7,
        bottom 12,
        below 25,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 3,
        top 5,
        bottom 8,
        below 26,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 5,
        top 9,
        bottom 11,
        below 27,
        parity clockwise,
        type tetrahedral
      },
      planar {
        left 9,
        ltop 7,
        lbottom 10,
        right 18,
        rtop 20,
        rbottom 39,
        parity same,
        type planar
      }
    },
    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 {
              { -1307, 10, -3 },
              { 867, 10, -4 },
              { -19682, 10, -4 },
              { 24035, 10, -4 },
              { -13205, 10, -4 },
              { -8629, 10, -4 },
              { -2127, 10, -3 },
              { 2255, 10, -4 },
              { -32687, 10, -4 },
              { -28833, 10, -4 },
              { -13208, 10, -4 },
              { -21016, 10, -4 },
              { 1289, 10, -3 },
              { 11599, 10, -4 },
              { 109, 10, -4 },
              { -26683, 10, -4 },
              { 26549, 10, -4 },
              { -45442, 10, -4 },
              { 3321, 10, -3 },
              { -49712, 10, -4 },
              { 33874, 10, -4 },
              { 46785, 10, -4 },
              { 47458, 10, -4 },
              { 53804, 10, -4 },
              { -4301, 10, -4 },
              { -376, 10, -3 },
              { -24954, 10, -4 },
              { 699, 10, -3 },
              { -2014, 10, -4 },
              { -2405, 10, -3 },
              { -37767, 10, -4 },
              { -11609, 10, -4 },
              { -19234, 10, -4 },
              { -22776, 10, -4 },
              { -30769, 10, -4 },
              { -33963, 10, -4 },
              { -32165, 10, -4 },
              { -1968, 10, -3 },
              { -53309, 10, -4 },
              { 26073, 10, -4 },
              { -4816, 10, -4 },
              { -50403, 10, -4 },
              { -43122, 10, -4 },
              { -59664, 10, -4 },
              { 29105, 10, -4 },
              { 51718, 10, -4 },
              { 53093, 10, -4 },
              { 64359, 10, -4 }
            },
            y {
              { -18854, 10, -4 },
              { 33762, 10, -4 },
              { -19372, 10, -4 },
              { 17536, 10, -4 },
              { -2859, 10, -4 },
              { -13673, 10, -4 },
              { 8422, 10, -4 },
              { -8979, 10, -4 },
              { 1964, 10, -4 },
              { -9302, 10, -4 },
              { 17692, 10, -4 },
              { -8751, 10, -4 },
              { 43, 10, -4 },
              { 13421, 10, -4 },
              { 22419, 10, -4 },
              { -30495, 10, -4 },
              { -3774, 10, -4 },
              { 5804, 10, -4 },
              { 7377, 10, -4 },
              { 16816, 10, -4 },
              { -15731, 10, -4 },
              { 726, 10, -3 },
              { -16036, 10, -4 },
              { -4688, 10, -4 },
              { 1375, 10, -4 },
              { -21777, 10, -4 },
              { 14785, 10, -4 },
              { -17982, 10, -4 },
              { -4102, 10, -4 },
              { -4872, 10, -4 },
              { -14259, 10, -4 },
              { 13646, 10, -4 },
              { 26714, 10, -4 },
              { -1037, 10, -4 },
              { -12831, 10, -4 },
              { -27462, 10, -4 },
              { -36128, 10, -4 },
              { -37593, 10, -4 },
              { 707, 10, -4 },
              { 26834, 10, -4 },
              { -14769, 10, -4 },
              { 1328, 10, -3 },
              { 25531, 10, -4 },
              { 20295, 10, -4 },
              { -24703, 10, -4 },
              { 16108, 10, -4 },
              { -25238, 10, -4 },
              { -5117, 10, -4 }
            },
            z {
              { -26543, 10, -4 },
              { -3053, 10, -4 },
              { 9405, 10, -4 },
              { -2162, 10, -4 },
              { -8848, 10, -4 },
              { 138, 10, -3 },
              { -2026, 10, -4 },
              { 1145, 10, -3 },
              { 5679, 10, -4 },
              { 15031, 10, -4 },
              { 7305, 10, -4 },
              { -20754, 10, -4 },
              { 5887, 10, -4 },
              { 2128, 10, -4 },
              { 1714, 10, -4 },
              { 3135, 10, -4 },
              { 3547, 10, -4 },
              { 4065, 10, -4 },
              { -1453, 10, -4 },
              { -5008, 10, -4 },
              { 5225, 10, -4 },
              { -4865, 10, -4 },
              { 1867, 10, -4 },
              { -3102, 10, -4 },
              { -13597, 10, -4 },
              { -4213, 10, -4 },
              { -10163, 10, -4 },
              { 15617, 10, -4 },
              { 20263, 10, -4 },
              { 23849, 10, -4 },
              { 19062, 10, -4 },
              { 17325, 10, -4 },
              { 9126, 10, -4 },
              { -2834, 10, -3 },
              { -18137, 10, -4 },
              { -4401, 10, -4 },
              { 10778, 10, -4 },
              { -1399, 10, -4 },
              { 9565, 10, -4 },
              { -5553, 10, -4 },
              { -29663, 10, -4 },
              { -15338, 10, -4 },
              { -4486, 10, -4 },
              { -2024, 10, -4 },
              { 9071, 10, -4 },
              { -8747, 10, -4 },
              { 3156, 10, -4 },
              { -5657, 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 "0050964100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 673525, 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 { 50834, 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 18335426823901467329",
                  "10906281 52 18197799729561561537",
                  "12011746 2 18186798063732552893",
                  "12236239 1 18201438060613506145",
                  "12422481 6 17769117660403829251",
                  "12553582 1 18337942429375683952",
                  "12592029 89 17775007851948166279",
                  "12788726 201 18198906916232579336",
                  "13140716 1 18410283744563292738",
                  "13224815 77 18339916113014169360",
                  "14115302 16 18041289811018728628",
                  "14790565 3 18264212400537347857",
                  "15099037 51 18409448055554533329",
                  "15196674 1 18335143110982999480",
                  "16752209 62 18195794189870891752",
                  "16945 1 18340225041332288625",
                  "17349148 13 14045742629501266898",
                  "17980427 23 13542186133780717634",
                  "18186145 218 17603860122631396882",
                  "20602899 9 16415757535865011735",
                  "20775438 99 17120814063055740055",
                  "21267235 1 18335996297656906386",
                  "21279426 13 18118685409592653037",
                  "21285901 2 17915747478727768100",
                  "221490 88 18117007782529276616",
                  "229495 10 16662307517825335043",
                  "23402539 116 18341607096834927670",
                  "23559900 14 18411135866455159776",
                  "23728640 28 17918272060699405383",
                  "3004659 81 18040720230200038346",
                  "335352 9 18335986376266706069",
                  "34934 24 18410008853660813208",
                  "5104073 3 18336267933232866176",
                  "6287921 2 17244437613647244172",
                  "70251023 43 17767108071314126479"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 47221, 10, -2 },
                  { 928, 10, -2 },
                  { 277, 10, -2 },
                  { 135, 10, -2 },
                  { 619, 10, -2 },
                  { 27, 10, -2 },
                  { -81, 10, -2 },
                  { -45, 10, -2 },
                  { -32, 10, -2 },
                  { -117, 10, -2 },
                  { -2, 10, -2 },
                  { -107, 10, -2 },
                  { -73, 10, -2 },
                  { -19, 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 { 1026293, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2555, 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,
              7,
              4,
              3,
              6,
              5,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "29",
          "1 -0.68",
          "10 0.41",
          "11 0.06",
          "12 0.28",
          "13 -0.18",
          "14 -0.24",
          "15 0.59",
          "16 0.27",
          "18 -0.29",
          "19 -0.15",
          "2 -0.57",
          "20 0.14",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "3 -0.81",
          "39 0.15",
          "4 0.03",
          "40 0.27",
          "41 0.4",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "6 0.27",
          "7 0.14",
          "8 0.18",
          "9 -0.28"
        }
      },
      {
        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 { 2, 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 {
          "10",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 20 hydrophobe",
          "1 3 cation",
          "1 4 cation",
          "1 4 donor",
          "5 4 13 14 17 19 rings",
          "6 17 19 21 22 23 24 rings",
          "6 3 5 6 7 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 3,
      atom-chiral-def 2,
      atom-chiral-undef 1,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 10
    }
  }
}