PC-Compounds ::= {
  {
    id {
      id cid 56642958
    },
    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 10,
        bottom 7,
        below 27,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 2,
        top 12,
        bottom 7,
        below 28,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 3,
        top 14,
        bottom 8,
        below 29,
        parity counterclockwise,
        type tetrahedral
      },
      planar {
        left 14,
        ltop 10,
        lbottom 18,
        right 17,
        rtop 35,
        rbottom 21,
        parity opposite,
        type planar
      },
      planar {
        left 15,
        ltop 12,
        lbottom 20,
        right 19,
        rtop 21,
        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
        },
        conformers {
          {
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              { -3362, 10, -3 },
              { 13459, 10, -4 },
              { -35893, 10, -4 },
              { 16392, 10, -4 },
              { 1707, 10, -4 },
              { -10346, 10, -4 },
              { 3329, 10, -4 },
              { -24661, 10, -4 },
              { 12331, 10, -4 },
              { -3448, 10, -4 },
              { 7098, 10, -4 },
              { -26821, 10, -4 },
              { -6136, 10, -4 },
              { 24429, 10, -4 },
              { -30479, 10, -4 },
              { -24132, 10, -4 },
              { -16559, 10, -4 },
              { 424, 10, -3 },
              { -28297, 10, -4 },
              { 22495, 10, -4 },
              { 3696, 10, -3 },
              { 42113, 10, -4 },
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              { 31116, 10, -4 },
              { -42666, 10, -4 },
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              { 52765, 10, -4 },
              { 55592, 10, -4 },
              { 41199, 10, -4 }
            },
            y {
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              { -256, 10, -2 },
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              { 24459, 10, -4 },
              { 7442, 10, -4 },
              { -12071, 10, -4 },
              { -20707, 10, -4 },
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              { -1505, 10, -3 },
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              { 17946, 10, -4 },
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              { -11458, 10, -4 },
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              { -7222, 10, -4 },
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              { 46233, 10, -4 },
              { 38978, 10, -4 },
              { 11483, 10, -4 },
              { 27315, 10, -4 },
              { 20365, 10, -4 },
              { 10052, 10, -4 },
              { 2991, 10, -4 }
            },
            z {
              { 4465, 10, -4 },
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              { -3354, 10, -4 },
              { 12824, 10, -4 },
              { 13738, 10, -4 },
              { 169, 10, -2 },
              { -12349, 10, -4 },
              { -8042, 10, -4 },
              { -6314, 10, -4 },
              { -7005, 10, -4 },
              { -7173, 10, -4 },
              { -14897, 10, -4 },
              { 4556, 10, -4 },
              { 2636, 10, -4 },
              { -7413, 10, -4 },
              { -12229, 10, -4 },
              { -256, 10, -3 },
              { 17261, 10, -4 },
              { 672, 10, -4 },
              { -9889, 10, -4 },
              { 4865, 10, -4 },
              { 6313, 10, -4 },
              { 5036, 10, -4 },
              { -7311, 10, -4 },
              { 15288, 10, -4 },
              { -23294, 10, -4 },
              { -15068, 10, -4 },
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              { 19275, 10, -4 },
              { 5325, 10, -4 },
              { -6274, 10, -4 },
              { -4829, 10, -4 },
              { -20598, 10, -4 },
              { -16058, 10, -4 },
              { -9091, 10, -4 },
              { -6501, 10, -4 },
              { 14991, 10, -4 },
              { 24198, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "03604D8E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 832815, 10, -4 }
              },
              {
                urn {
                  label "Feature",
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                  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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                  "20600515 1 16899553805852846208",
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                  "23419403 2 17553253952869433630",
                  "238 59 17400335877259819077",
                  "2748010 2 18338530625062397519",
                  "3052486 1 18336840778437729884",
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                  "3524813 1 17979365161391634301",
                  "5265222 85 18128256878421320716",
                  "81228 2 17979891003350045900",
                  "9862522 239 18200007600507362898"
                }
              },
              {
                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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                  { 452, 10, -2 },
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                  { -2, 10, 0 },
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                  { 35, 10, -2 },
                  { -2, 10, -2 },
                  { -26, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
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                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1, 10, 3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2707, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              5,
              4,
              6,
              3,
              8,
              9,
              2,
              7
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
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          "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",
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          "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
    }
  }
}