PC-Compounds ::= {
  {
    id {
      id cid 10315
    },
    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
      },
      element {
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11
      },
      aid2 {
        4,
        3,
        4,
        12,
        13,
        6,
        14,
        15,
        5,
        7,
        8,
        16,
        17,
        18,
        9,
        19,
        10,
        20,
        11,
        21,
        11,
        22,
        23
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -10986, 10, -4 },
              { -18995, 10, -4 },
              { -33088, 10, -4 },
              { -8238, 10, -4 },
              { 6089, 10, -4 },
              { -43707, 10, -4 },
              { 9023, 10, -4 },
              { 15803, 10, -4 },
              { 22412, 10, -4 },
              { 29191, 10, -4 },
              { 32495, 10, -4 },
              { -17833, 10, -4 },
              { -17731, 10, -4 },
              { -34462, 10, -4 },
              { -34459, 10, -4 },
              { -42826, 10, -4 },
              { -53702, 10, -4 },
              { -42817, 10, -4 },
              { 1528, 10, -4 },
              { 1345, 10, -3 },
              { 24992, 10, -4 },
              { 37045, 10, -4 },
              { 4292, 10, -3 }
            },
            y {
              { 18106, 10, -4 },
              { -4629, 10, -4 },
              { 1296, 10, -4 },
              { 6127, 10, -4 },
              { 1937, 10, -4 },
              { -9576, 10, -4 },
              { -11506, 10, -4 },
              { 11682, 10, -4 },
              { -15421, 10, -4 },
              { 7769, 10, -4 },
              { -5784, 10, -4 },
              { -10762, 10, -4 },
              { -1087, 10, -3 },
              { 7462, 10, -4 },
              { 7908, 10, -4 },
              { -16166, 10, -4 },
              { -5116, 10, -4 },
              { -15678, 10, -4 },
              { -19334, 10, -4 },
              { 22279, 10, -4 },
              { -25972, 10, -4 },
              { 1527, 10, -3 },
              { -8831, 10, -4 }
            },
            z {
              { 19, 10, -4 },
              { -23, 10, -4 },
              { -162, 10, -4 },
              { 3, 10, -4 },
              { 2, 10, -4 },
              { 144, 10, -4 },
              { -23, 10, -4 },
              { 28, 10, -4 },
              { -21, 10, -4 },
              { 28, 10, -4 },
              { 5, 10, -4 },
              { 8984, 10, -4 },
              { -8941, 10, -4 },
              { -9125, 10, -4 },
              { 8479, 10, -4 },
              { -8553, 10, -4 },
              { 27, 10, -4 },
              { 9188, 10, -4 },
              { -35, 10, -4 },
              { 48, 10, -4 },
              { -38, 10, -4 },
              { 49, 10, -4 },
              { 6, 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 "0000284B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 221454, 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 { 15223, 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 {
                  "10219947 1 18409451418271138021",
                  "11062470 55 15791730819105060775",
                  "11471102 20 18409726283308972037",
                  "11769659 78 18336824191205317627",
                  "12032990 46 18409453591741010523",
                  "12897270 3 18409166601778255076",
                  "12932764 1 17417798543958869005",
                  "14144814 61 18342177743612375563",
                  "14251717 144 18411416241439895639",
                  "14252887 29 18131082540608556391",
                  "14325111 11 18410573976646081477",
                  "15477762 27 18408604772784982782",
                  "15757776 16 18260824895242420170",
                  "16945 1 18410855473403401836",
                  "18186145 218 17676201356182835071",
                  "20201158 50 18333733524344490315",
                  "20645477 70 18411412883092234895",
                  "20871998 22 18200320904927742935",
                  "21501502 16 18265619792515783080",
                  "21501925 9 18335972078769048714",
                  "22485316 2 18411696604315339311",
                  "23402539 116 18113889459804116303",
                  "23402655 69 18411133624117714685",
                  "23552423 10 18189340078295969492",
                  "25610 137 18410014355397913573",
                  "2748010 2 18195802973368753188",
                  "581208 293 18410853299780730426",
                  "8809292 202 18187089480894338123"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 22051, 10, -2 },
                  { 649, 10, -2 },
                  { 153, 10, -2 },
                  { 61, 10, -2 },
                  { 547, 10, -2 },
                  { 9, 10, -2 },
                  { 0, 10, 0 },
                  { -17, 10, -1 },
                  { -1, 10, -2 },
                  { -42, 10, -2 },
                  { 0, 10, 0 },
                  { -1, 10, -2 },
                  { -2, 10, -2 },
                  { 1, 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 { 448997, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1283, 10, -1 }
              }
            }
          }
        },
        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 "2012.02.08"
            },
            value ivec {
              1,
              14,
              3,
              10,
              4,
              9,
              2,
              7,
              12,
              11,
              5,
              6,
              8,
              13
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "14",
          "1 -0.57",
          "10 -0.15",
          "11 -0.15",
          "19 0.15",
          "2 0.06",
          "20 0.15",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "4 0.42",
          "5 0.09",
          "7 -0.15",
          "8 -0.15",
          "9 -0.15"
        }
      },
      {
        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 { 3, 10, 0 }
      },
      {
        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 {
          "3",
          "1 1 acceptor",
          "1 6 hydrophobe",
          "6 5 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 11,
      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 2
    }
  }
}