PC-Compounds ::= {
  {
    id {
      id cid 75192
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14
      },
      aid2 {
        9,
        10,
        15,
        9,
        15,
        24,
        10,
        15,
        25,
        7,
        8,
        9,
        10,
        11,
        16,
        17,
        12,
        18,
        19,
        13,
        20,
        21,
        14,
        22,
        23,
        26,
        27,
        28,
        29,
        30,
        31
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { -345, 10, -4 },
              { 4438, 10, -4 },
              { -37162, 10, -4 },
              { -18691, 10, -4 },
              { -16303, 10, -4 },
              { 349, 10, -3 },
              { 17492, 10, -4 },
              { 4633, 10, -4 },
              { -5055, 10, -4 },
              { -2445, 10, -4 },
              { 16671, 10, -4 },
              { 13356, 10, -4 },
              { 30547, 10, -4 },
              { 14287, 10, -4 },
              { -24913, 10, -4 },
              { 23899, 10, -4 },
              { 22553, 10, -4 },
              { -5315, 10, -4 },
              { 8803, 10, -4 },
              { 11785, 10, -4 },
              { 10885, 10, -4 },
              { 9363, 10, -4 },
              { 23582, 10, -4 },
              { -2474, 10, -3 },
              { -20591, 10, -4 },
              { 35711, 10, -4 },
              { 36667, 10, -4 },
              { 29847, 10, -4 },
              { 18659, 10, -4 },
              { 44, 10, -2 },
              { 206, 10, -2 }
            },
            y {
              { 14475, 10, -4 },
              { -4942, 10, -4 },
              { 2197, 10, -4 },
              { 7431, 10, -4 },
              { -2275, 10, -4 },
              { -526, 10, -4 },
              { 5655, 10, -4 },
              { -14437, 10, -4 },
              { 8044, 10, -4 },
              { -2557, 10, -4 },
              { 19872, 10, -4 },
              { -23658, 10, -4 },
              { 25909, 10, -4 },
              { -37469, 10, -4 },
              { 2283, 10, -4 },
              { -3, 10, -4 },
              { 5716, 10, -4 },
              { -18942, 10, -4 },
              { -13578, 10, -4 },
              { 20124, 10, -4 },
              { 26413, 10, -4 },
              { -251, 10, -2 },
              { -19905, 10, -4 },
              { 11919, 10, -4 },
              { -4941, 10, -4 },
              { 26271, 10, -4 },
              { 20092, 10, -4 },
              { 36133, 10, -4 },
              { -36941, 10, -4 },
              { -42103, 10, -4 },
              { -44007, 10, -4 }
            },
            z {
              { 20965, 10, -4 },
              { -21522, 10, -4 },
              { -3516, 10, -4 },
              { 9132, 10, -4 },
              { -12089, 10, -4 },
              { 2303, 10, -4 },
              { 1054, 10, -4 },
              { 8791, 10, -4 },
              { 11588, 10, -4 },
              { -11602, 10, -4 },
              { -4276, 10, -4 },
              { 397, 10, -4 },
              { -5731, 10, -4 },
              { 6682, 10, -4 },
              { -2178, 10, -4 },
              { -5797, 10, -4 },
              { 10798, 10, -4 },
              { 9971, 10, -4 },
              { 18915, 10, -4 },
              { -14078, 10, -4 },
              { 2315, 10, -4 },
              { -9672, 10, -4 },
              { -517, 10, -4 },
              { 15954, 10, -4 },
              { -20907, 10, -4 },
              { 3916, 10, -4 },
              { -12699, 10, -4 },
              { -9579, 10, -4 },
              { 16706, 10, -4 },
              { 7484, 10, -4 },
              { 58, 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 "000125B800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 339529, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 40636, 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 {
                  "12119455 92 17604973991844538388",
                  "12423570 1 11506206524043473911",
                  "13024252 1 13626026176284753260",
                  "14817 1 14153449439885660182",
                  "16945 1 18336826403113364547",
                  "19765921 60 18271812387979636057",
                  "20473742 2 18041267812333193518",
                  "20645476 183 18123185977010204652",
                  "20820808 20 18338795727349917193",
                  "21524375 3 18200317739600363532",
                  "22344851 12 14603266754932328333",
                  "23419403 2 17680184890910348970",
                  "430814 3 18266445688851414293",
                  "81228 2 10949288118045392046"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 28112, 10, -2 },
                  { 354, 10, -2 },
                  { 319, 10, -2 },
                  { 152, 10, -2 },
                  { 123, 10, -2 },
                  { 414, 10, -2 },
                  { -3, 10, -2 },
                  { -301, 10, -2 },
                  { -75, 10, -2 },
                  { -266, 10, -2 },
                  { 63, 10, -2 },
                  { 18, 10, -2 },
                  { -29, 10, -2 },
                  { -41, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 569439, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 162, 10, 0 }
              }
            }
          }
        },
        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,
              5,
              6,
              4,
              3,
              7,
              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 {
          "11",
          "1 -0.57",
          "10 0.57",
          "15 0.69",
          "2 -0.57",
          "24 0.37",
          "25 0.37",
          "3 -0.57",
          "4 -0.49",
          "5 -0.49",
          "6 0.12",
          "9 0.57"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 46, 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 {
          "8",
          "1 1 acceptor",
          "1 13 hydrophobe",
          "1 14 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 donor",
          "6 4 5 6 9 10 15 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 5
    }
  }
}