PC-Compounds ::= {
  {
    id {
      id cid 24790395
    },
    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,
        51,
        52,
        53,
        54
      },
      element {
        br,
        o,
        o,
        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,
        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,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        16,
        16,
        16,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        30,
        30,
        31,
        31,
        31,
        32
      },
      aid2 {
        29,
        13,
        14,
        15,
        17,
        9,
        12,
        17,
        13,
        15,
        19,
        14,
        17,
        20,
        10,
        14,
        16,
        11,
        13,
        33,
        12,
        15,
        34,
        18,
        35,
        36,
        37,
        38,
        21,
        22,
        23,
        39,
        40,
        26,
        27,
        24,
        41,
        25,
        42,
        43,
        44,
        45,
        28,
        46,
        28,
        47,
        29,
        48,
        30,
        49,
        31,
        32,
        32,
        50,
        51,
        52,
        53,
        54
      },
      order {
        single,
        double,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 6,
        top 14,
        bottom 10,
        below 16,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 9,
        top 13,
        bottom 11,
        below 33,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 10,
        top 15,
        bottom 12,
        below 34,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 6,
        top 11,
        bottom 18,
        below 35,
        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,
          51,
          52,
          53,
          54
        },
        conformers {
          {
            x {
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              { 4229, 10, -4 },
              { -20345, 10, -4 },
              { 43098, 10, -4 },
              { -10742, 10, -4 },
              { 538, 10, -4 },
              { 25173, 10, -4 },
              { -20231, 10, -4 },
              { -2425, 10, -4 },
              { 10391, 10, -4 },
              { 21608, 10, -4 },
              { 14654, 10, -4 },
              { 12378, 10, -4 },
              { -15356, 10, -4 },
              { 31591, 10, -4 },
              { -5754, 10, -4 },
              { -10428, 10, -4 },
              { 1998, 10, -3 },
              { 31382, 10, -4 },
              { -33021, 10, -4 },
              { 14816, 10, -4 },
              { 30058, 10, -4 },
              { 28476, 10, -4 },
              { 19729, 10, -4 },
              { 34972, 10, -4 },
              { -34778, 10, -4 },
              { -43742, 10, -4 },
              { 29808, 10, -4 },
              { -47256, 10, -4 },
              { -5622, 10, -3 },
              { 35046, 10, -4 },
              { -57976, 10, -4 },
              { 11974, 10, -4 },
              { 2624, 10, -3 },
              { 15351, 10, -4 },
              { 2593, 10, -4 },
              { -8108, 10, -4 },
              { -14446, 10, -4 },
              { 27496, 10, -4 },
              { 42204, 10, -4 },
              { 7208, 10, -4 },
              { 34179, 10, -4 },
              { 17709, 10, -4 },
              { 3299, 10, -3 },
              { 32658, 10, -4 },
              { 15692, 10, -4 },
              { 42841, 10, -4 },
              { -26511, 10, -4 },
              { -42834, 10, -4 },
              { -64589, 10, -4 },
              { 43328, 10, -4 },
              { 27227, 10, -4 },
              { 38621, 10, -4 },
              { -67769, 10, -4 }
            },
            y {
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              { 26967, 10, -4 },
              { 10822, 10, -4 },
              { -14383, 10, -4 },
              { 5788, 10, -4 },
              { 17876, 10, -4 },
              { 499, 10, -3 },
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              { -2662, 10, -4 },
              { -9739, 10, -4 },
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              { 184, 10, -4 },
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              { 2217, 10, -4 },
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              { 9026, 10, -4 },
              { -33514, 10, -4 },
              { -18026, 10, -4 },
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              { -46231, 10, -4 },
              { -9184, 10, -4 },
              { 35512, 10, -4 },
              { 21556, 10, -4 },
              { 2603, 10, -4 },
              { 26523, 10, -4 },
              { 37432, 10, -4 },
              { 2248, 10, -3 },
              { 23592, 10, -4 },
              { 17384, 10, -4 },
              { -9236, 10, -4 },
              { -13046, 10, -4 },
              { 319, 10, -4 },
              { -5548, 10, -4 },
              { 1252, 10, -4 },
              { -30139, 10, -4 },
              { -34008, 10, -4 },
              { -20361, 10, -4 },
              { 19553, 10, -4 },
              { 11213, 10, -4 },
              { -44122, 10, -4 },
              { -51585, 10, -4 },
              { -52967, 10, -4 },
              { -12673, 10, -4 }
            },
            z {
              { 1014, 10, -3 },
              { 19212, 10, -4 },
              { 3882, 10, -4 },
              { -996, 10, -4 },
              { -15018, 10, -4 },
              { -12898, 10, -4 },
              { 12282, 10, -4 },
              { -5046, 10, -4 },
              { -10497, 10, -4 },
              { -4303, 10, -4 },
              { -10753, 10, -4 },
              { -15617, 10, -4 },
              { 10555, 10, -4 },
              { -2632, 10, -4 },
              { 477, 10, -4 },
              { -23609, 10, -4 },
              { -11521, 10, -4 },
              { -9765, 10, -4 },
              { 25248, 10, -4 },
              { -832, 10, -4 },
              { 2243, 10, -4 },
              { -1638, 10, -3 },
              { 30842, 10, -4 },
              { 7637, 10, -4 },
              { -10984, 10, -4 },
              { 2086, 10, -4 },
              { 364, 10, -4 },
              { 1023, 10, -4 },
              { 62, 10, -2 },
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              { 7395, 10, -4 },
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              { 7825, 10, -4 },
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              { 31417, 10, -4 },
              { 246, 10, -2 },
              { 4091, 10, -3 },
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              { -16219, 10, -4 },
              { 159, 10, -3 },
              { -2126, 10, -4 },
              { 5338, 10, -4 },
              { 13627, 10, -4 },
              { 12282, 10, -4 },
              { -1073, 10, -4 },
              { 1057, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "017A457B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1056251, 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 { 51449, 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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                  "12293681 25 18043504180334744357",
                  "12422481 6 18197472152300102346",
                  "13140716 1 17981601872943335581",
                  "13533116 47 18341617027754429363",
                  "13583140 156 18130507560984151253",
                  "13631057 29 18119823413187334766",
                  "14178342 30 17982162632658576071",
                  "14790565 3 17976551824706400036",
                  "15163728 17 11166783616984783290",
                  "15420108 30 17559941281526737934",
                  "15475509 84 17986118409270781865",
                  "15664445 248 17676777547220406364",
                  "17349148 13 17898849308628676811",
                  "1813 80 17313107466805788365",
                  "20028762 73 17836370723705390487",
                  "20691752 17 17677064438034604681",
                  "20775530 9 18264488386434772499",
                  "21033648 29 17775287209748742625",
                  "21421861 104 18335420162085346921",
                  "21860390 5 8502385394649806922",
                  "23559900 14 18335424552095739965",
                  "5104073 3 18201174200083562979",
                  "5265222 85 17978518855894288948",
                  "6823239 73 18408608045502882026",
                  "7288768 16 16696642246403579424"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 62607, 10, -2 },
                  { 981, 10, -2 },
                  { 473, 10, -2 },
                  { 205, 10, -2 },
                  { 1485, 10, -2 },
                  { 425, 10, -2 },
                  { 96, 10, -2 },
                  { 676, 10, -2 },
                  { 316, 10, -2 },
                  { -269, 10, -2 },
                  { 39, 10, -2 },
                  { -214, 10, -2 },
                  { -9, 10, -1 },
                  { 171, 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 { 1378298, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3464, 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 "2012.02.08"
            },
            value ivec {
              1,
              9,
              5,
              3,
              10,
              2,
              7,
              4,
              6,
              8
            }
          }
        }
      }
    },
    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",
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          "10 0.06",
          "11 0.06",
          "12 0.44",
          "13 0.57",
          "14 0.57",
          "15 0.57",
          "17 0.69",
          "18 -0.14",
          "19 0.3",
          "2 -0.57",
          "20 0.12",
          "21 -0.15",
          "22 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.14",
          "29 0.11",
          "3 -0.57",
          "30 -0.15",
          "31 0.14",
          "32 -0.15",
          "4 -0.57",
          "41 0.15",
          "42 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.57",
          "50 0.15",
          "54 0.15",
          "6 -0.66",
          "7 -0.42",
          "8 -0.24",
          "9 0.36"
        }
      },
      {
        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 { 36, 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 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "5 6 8 9 14 17 rings",
          "5 6 9 10 11 12 rings",
          "5 7 10 11 13 15 rings",
          "6 18 21 22 24 25 28 rings",
          "6 20 26 27 29 30 32 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}