PC-Compounds ::= {
  {
    id {
      id cid 5351166
    },
    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,
        n,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        13
      },
      aid2 {
        12,
        3,
        10,
        11,
        4,
        14,
        8,
        8,
        13,
        9,
        13,
        12,
        22,
        23,
        9,
        12,
        15,
        16,
        17,
        18,
        19,
        20,
        21
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 4,
        ltop -1,
        lbottom 3,
        right 8,
        rtop 9,
        rbottom 5,
        parity opposite,
        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
        },
        conformers {
          {
            x {
              { 3493, 10, -3 },
              { -30255, 10, -4 },
              { -19385, 10, -4 },
              { -7408, 10, -4 },
              { 1014, 10, -4 },
              { 22926, 10, -4 },
              { 15598, 10, -4 },
              { 2252, 10, -4 },
              { 16429, 10, -4 },
              { -29984, 10, -4 },
              { -427, 10, -2 },
              { 23298, 10, -4 },
              { 13283, 10, -4 },
              { -19903, 10, -4 },
              { -30432, 10, -4 },
              { -20988, 10, -4 },
              { -38491, 10, -4 },
              { -44112, 10, -4 },
              { -513, 10, -2 },
              { -42961, 10, -4 },
              { 16116, 10, -4 },
              { 19334, 10, -4 },
              { 6014, 10, -4 }
            },
            y {
              { -11776, 10, -4 },
              { -585, 10, -3 },
              { 3255, 10, -4 },
              { -2898, 10, -4 },
              { 18694, 10, -4 },
              { 12372, 10, -4 },
              { -22289, 10, -4 },
              { 5234, 10, -4 },
              { 1462, 10, -4 },
              { -1037, 10, -3 },
              { 1291, 10, -4 },
              { -11485, 10, -4 },
              { 2236, 10, -3 },
              { 11293, 10, -4 },
              { -2051, 10, -4 },
              { -1626, 10, -3 },
              { -16994, 10, -4 },
              { 10046, 10, -4 },
              { -5366, 10, -4 },
              { 4647, 10, -4 },
              { 32792, 10, -4 },
              { -31714, 10, -4 },
              { -2133, 10, -3 }
            },
            z {
              { -4758, 10, -4 },
              { -2102, 10, -4 },
              { -4386, 10, -4 },
              { -3704, 10, -4 },
              { 87, 10, -3 },
              { 2889, 10, -4 },
              { 2793, 10, -4 },
              { -1089, 10, -4 },
              { 272, 10, -4 },
              { 11829, 10, -4 },
              { -4915, 10, -4 },
              { -836, 10, -4 },
              { 3139, 10, -4 },
              { 1883, 10, -4 },
              { 18966, 10, -4 },
              { 13957, 10, -4 },
              { 13815, 10, -4 },
              { 1542, 10, -4 },
              { -3562, 10, -4 },
              { -15352, 10, -4 },
              { 518, 10, -3 },
              { 2405, 10, -4 },
              { 5998, 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 "0051A6FE00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 323999, 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 { 30864, 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 18131633382753492015",
                  "11471102 20 18411132554349156421",
                  "12346645 6 18272929466086800396",
                  "12932764 1 18199758101519888469",
                  "14251717 144 18340480149125188247",
                  "14252887 29 18060424581991718734",
                  "15219456 202 18261675977709165779",
                  "15442244 35 18270401573180849505",
                  "161256 15 18411412900002896596",
                  "20201158 50 18334013865370823939",
                  "20279233 1 18114459054520369899",
                  "20645477 70 18343015601706544751",
                  "20708731 107 18262244429357678268",
                  "20715346 28 18114463482726506587",
                  "20871998 184 17699559256654642422",
                  "20871998 22 18129667374770210550",
                  "2748010 2 18268696243530986380",
                  "581208 293 18339916133887683789",
                  "7364860 26 18272647999821512360",
                  "81228 2 17908142071141668656",
                  "8809292 202 18186806876541428723"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 23178, 10, -2 },
                  { 606, 10, -2 },
                  { 204, 10, -2 },
                  { 77, 10, -2 },
                  { 552, 10, -2 },
                  { 28, 10, -2 },
                  { -13, 10, -2 },
                  { -183, 10, -2 },
                  { 43, 10, -2 },
                  { -171, 10, -2 },
                  { -3, 10, -1 },
                  { 42, 10, -2 },
                  { -11, 10, -2 },
                  { 59, 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 { 472389, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1375, 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 {
              2,
              10,
              7,
              16,
              12,
              20,
              8,
              21,
              15,
              11,
              14,
              19,
              18,
              17,
              22,
              5,
              9,
              13,
              6,
              3,
              1,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "17",
          "1 -0.57",
          "10 0.27",
          "11 0.27",
          "12 0.63",
          "13 0.6",
          "14 0.36",
          "2 -0.54",
          "21 0.06",
          "22 0.37",
          "23 0.37",
          "3 -0.31",
          "4 -0.5",
          "5 -0.66",
          "6 -0.66",
          "7 -0.8",
          "8 0.66",
          "9 0.45"
        }
      },
      {
        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 { 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 {
          "6",
          "1 1 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "3 4 5 8 cation",
          "3 5 6 13 cation",
          "5 5 6 8 9 13 rings"
        }
      }
    },
    count {
      heavy-atom 13,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 9
    }
  }
}