PC-Compounds ::= {
  {
    id {
      id cid 10904483
    },
    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
      },
      element {
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        26
      },
      aid2 {
        8,
        12,
        9,
        19,
        10,
        20,
        15,
        23,
        19,
        20,
        23,
        9,
        13,
        14,
        10,
        27,
        11,
        28,
        12,
        15,
        16,
        29,
        30,
        31,
        32,
        33,
        34,
        17,
        18,
        35,
        18,
        21,
        36,
        25,
        22,
        24,
        37,
        26,
        38,
        39,
        24,
        40,
        41,
        42,
        43,
        44,
        45,
        46
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 2,
        top 8,
        bottom 10,
        below 27,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 3,
        top 9,
        bottom 11,
        below 28,
        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
        },
        conformers {
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              { 30206, 10, -4 },
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              { 21764, 10, -4 }
            },
            y {
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              { -985, 10, -3 },
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              { -31774, 10, -4 },
              { -3938, 10, -3 },
              { -14337, 10, -4 },
              { -1244, 10, -3 },
              { -27324, 10, -4 }
            },
            z {
              { 1175, 10, -4 },
              { -2934, 10, -4 },
              { 926, 10, -3 },
              { -6587, 10, -4 },
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              { 5042, 10, -4 },
              { -10118, 10, -4 },
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              { -5185, 10, -4 },
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              { -286, 10, -3 },
              { -741, 10, -4 },
              { 18654, 10, -4 },
              { -469, 10, -4 },
              { -4624, 10, -4 },
              { -7, 10, -2 },
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              { -2559, 10, -4 },
              { -10538, 10, -4 },
              { 11927, 10, -4 },
              { -6435, 10, -4 },
              { 24762, 10, -4 },
              { -8435, 10, -4 },
              { -8276, 10, -4 },
              { -2997, 10, -4 },
              { 28465, 10, -4 },
              { -15681, 10, -4 },
              { -11228, 10, -4 },
              { 22655, 10, -4 },
              { 24171, 10, -4 },
              { 2106, 10, -3 },
              { -11085, 10, -4 },
              { 1346, 10, -4 },
              { 5069, 10, -4 },
              { 84, 10, -3 },
              { -2439, 10, -4 },
              { -6349, 10, -4 },
              { 23815, 10, -4 },
              { 32759, 10, -4 },
              { -9712, 10, -4 },
              { -698, 10, -4 },
              { 6172, 10, -4 },
              { -9167, 10, -4 },
              { 20884, 10, -4 },
              { 38014, 10, -4 },
              { 2943, 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 "00A663A300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1048892, 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 { 45727, 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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              },
              {
                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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                  { 178, 10, -2 },
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                }
              },
              {
                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 { 1071519, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2661, 10, -1 }
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            }
          }
        },
        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,
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              2,
              6,
              7,
              8,
              4,
              5,
              3
            }
          }
        }
      }
    },
    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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          "10 0.42",
          "11 -0.14",
          "12 0.08",
          "15 0.08",
          "16 -0.15",
          "17 0.03",
          "18 -0.15",
          "19 0.66",
          "2 -0.43",
          "20 0.66",
          "21 -0.18",
          "22 0.06",
          "23 0.71",
          "24 -0.14",
          "25 0.06",
          "3 -0.43",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "4 -0.23",
          "40 0.15",
          "5 -0.57",
          "6 -0.57",
          "7 -0.57",
          "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 { 58, 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 {
          "9",
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          "1 26 hydrophobe",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "3 8 13 14 hydrophobe",
          "6 1 8 9 10 11 12 rings",
          "6 11 12 15 16 17 18 rings",
          "6 4 15 17 21 23 24 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}