PC-Compounds ::= {
  {
    id {
      id cid 5319859
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25
      },
      aid2 {
        8,
        13,
        9,
        22,
        10,
        34,
        13,
        21,
        22,
        8,
        9,
        11,
        26,
        10,
        27,
        12,
        28,
        14,
        29,
        13,
        16,
        15,
        30,
        31,
        17,
        18,
        19,
        20,
        32,
        33,
        21,
        35,
        36,
        37,
        38,
        21,
        39,
        40,
        41,
        42,
        23,
        24,
        25,
        43,
        44,
        45,
        46,
        47
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 8,
        top 9,
        bottom 11,
        below 26,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 1,
        top 7,
        bottom 10,
        below 27,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 2,
        top 12,
        bottom 7,
        below 28,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 3,
        top 8,
        bottom 14,
        below 29,
        parity clockwise,
        type tetrahedral
      },
      planar {
        left 14,
        ltop 10,
        lbottom 18,
        right 17,
        rtop 21,
        rbottom 35,
        parity same,
        type planar
      },
      planar {
        left 15,
        ltop 12,
        lbottom 20,
        right 19,
        rtop 39,
        rbottom 21,
        parity opposite,
        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
        },
        conformers {
          {
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              { 20972, 10, -4 },
              { -37744, 10, -4 },
              { -2065, 10, -3 },
              { -15931, 10, -4 },
              { 36219, 10, -4 },
              { -2905, 10, -4 },
              { -16372, 10, -4 },
              { 972, 10, -3 },
              { -24671, 10, -4 },
              { -2804, 10, -4 },
              { 9928, 10, -4 },
              { -16701, 10, -4 },
              { -26597, 10, -4 },
              { 4686, 10, -4 },
              { 7201, 10, -4 },
              { -22701, 10, -4 },
              { -34307, 10, -4 },
              { -5443, 10, -4 },
              { 1085, 10, -3 },
              { -1478, 10, -3 },
              { 33019, 10, -4 },
              { 4192, 10, -3 },
              { 40428, 10, -4 },
              { 51137, 10, -4 },
              { -3631, 10, -4 },
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              { -2036, 10, -3 },
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              { 3712, 10, -4 },
              { 17593, 10, -4 },
              { 5341, 10, -4 },
              { -42563, 10, -4 },
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              { -43778, 10, -4 },
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              { -9003, 10, -4 },
              { 7177, 10, -4 },
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              { 21652, 10, -4 },
              { 40802, 10, -4 },
              { 30888, 10, -4 },
              { 48415, 10, -4 },
              { 57927, 10, -4 },
              { 52155, 10, -4 }
            },
            y {
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              { -7179, 10, -4 },
              { 337, 10, -4 },
              { -41345, 10, -4 },
              { 44229, 10, -4 },
              { -4898, 10, -4 },
              { -10874, 10, -4 },
              { -10114, 10, -4 },
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              { -2079, 10, -4 },
              { -7153, 10, -4 },
              { 272, 10, -2 },
              { 28265, 10, -4 },
              { 10754, 10, -4 },
              { 21164, 10, -4 },
              { -1447, 10, -3 },
              { -272, 10, -4 },
              { 206, 10, -4 },
              { 1464, 10, -3 },
              { 14002, 10, -4 }
            },
            z {
              { 2753, 10, -4 },
              { -274, 10, -4 },
              { 1305, 10, -3 },
              { -6542, 10, -4 },
              { -3938, 10, -4 },
              { 16819, 10, -4 },
              { 1018, 10, -4 },
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              { 8555, 10, -4 },
              { 7626, 10, -4 },
              { -2011, 10, -4 },
              { 13881, 10, -4 },
              { -2355, 10, -4 },
              { -5983, 10, -4 },
              { 4255, 10, -4 },
              { -3846, 10, -4 },
              { -954, 10, -3 },
              { -16162, 10, -4 },
              { 825, 10, -3 },
              { -9472, 10, -4 },
              { -1866, 10, -4 },
              { 5062, 10, -4 },
              { -5685, 10, -4 },
              { -19768, 10, -4 },
              { -2178, 10, -4 },
              { -8749, 10, -4 },
              { 18967, 10, -4 },
              { 17092, 10, -4 },
              { 14847, 10, -4 },
              { 1726, 10, -3 },
              { 22945, 10, -4 },
              { -3517, 10, -4 },
              { -5763, 10, -4 },
              { 13326, 10, -4 },
              { -19371, 10, -4 },
              { -25137, 10, -4 },
              { -11987, 10, -4 },
              { -1942, 10, -3 },
              { 18496, 10, -4 },
              { -15277, 10, -4 },
              { -15353, 10, -4 },
              { -8592, 10, -4 },
              { -20046, 10, -4 },
              { -24025, 10, -4 },
              { -26265, 10, -4 },
              { -9531, 10, -4 },
              { 8022, 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 "00512CB300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 890842, 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 { 30448, 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 {
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                  "10759866 29 17967816003434269522",
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                  "14790565 3 18340219500572139729",
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                  "17357779 13 17985814050449634191",
                  "17492 54 18189594134570825671",
                  "20101258 96 17829905569447946554",
                  "20600515 1 17986415440502999992",
                  "20775438 99 17334731712218318751",
                  "22182313 1 18051956302258284939",
                  "22907989 373 18333740099744384860",
                  "2334 1 18122058981728127763",
                  "23557571 272 18268997656214935148",
                  "23558518 356 17686893922116539737",
                  "23559900 14 17981600460732207130",
                  "2748010 2 18196361739770807755",
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                  "7364860 26 17334497597729558794",
                  "9981440 41 18120924019318900291"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
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                  { 681, 10, -2 },
                  { 46, 10, -1 },
                  { 137, 10, -2 },
                  { 755, 10, -2 },
                  { 74, 10, -2 },
                  { 14, 10, -2 },
                  { -88, 10, -2 },
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                  { -375, 10, -2 },
                  { 85, 10, -2 },
                  { 33, 10, -2 },
                  { -14, 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 { 1001261, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2702, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              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 {
          "32",
          "1 -0.43",
          "10 0.42",
          "11 -0.12",
          "12 0.14",
          "13 0.71",
          "14 -0.28",
          "15 -0.28",
          "16 -0.3",
          "17 -0.14",
          "18 0.14",
          "19 -0.14",
          "2 -0.43",
          "20 0.14",
          "21 0.54",
          "22 0.71",
          "23 -0.12",
          "24 0.14",
          "25 -0.3",
          "3 -0.68",
          "32 0.15",
          "33 0.15",
          "34 0.4",
          "35 0.15",
          "39 0.15",
          "4 -0.57",
          "46 0.15",
          "47 0.15",
          "5 -0.57",
          "6 -0.57",
          "7 0.14",
          "8 0.28",
          "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 { 38, 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 {
          "6",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "5 1 7 8 11 13 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 2,
      bond-chiral-def 2,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 13
    }
  }
}