PC-Compounds ::= {
  {
    id {
      id cid 21858871
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 5,
          value -1
        },
        {
          aid 9,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        10,
        10,
        11,
        14,
        14,
        15,
        15,
        16,
        16,
        18,
        18,
        19,
        19
      },
      aid2 {
        11,
        12,
        13,
        17,
        9,
        9,
        12,
        17,
        22,
        13,
        17,
        23,
        20,
        11,
        12,
        13,
        21,
        14,
        15,
        16,
        18,
        24,
        19,
        25,
        20,
        26,
        20,
        27
      },
      order {
        double,
        double,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -9133, 10, -4 },
              { -18501, 10, -4 },
              { -18277, 10, -4 },
              { -57222, 10, -4 },
              { 52973, 10, -4 },
              { 57707, 10, -4 },
              { -37674, 10, -4 },
              { -37563, 10, -4 },
              { 49444, 10, -4 },
              { -16095, 10, -4 },
              { -5793, 10, -4 },
              { -24005, 10, -4 },
              { -23883, 10, -4 },
              { 8651, 10, -4 },
              { 12807, 10, -4 },
              { 18011, 10, -4 },
              { -44983, 10, -4 },
              { 26323, 10, -4 },
              { 3153, 10, -3 },
              { 35685, 10, -4 },
              { -11321, 10, -4 },
              { -42997, 10, -4 },
              { -42804, 10, -4 },
              { 5915, 10, -4 },
              { 14939, 10, -4 },
              { 29211, 10, -4 },
              { 38541, 10, -4 }
            },
            y {
              { -8725, 10, -4 },
              { 21889, 10, -4 },
              { -21486, 10, -4 },
              { 2187, 10, -4 },
              { 11724, 10, -4 },
              { -5912, 10, -4 },
              { 11941, 10, -4 },
              { -9369, 10, -4 },
              { 2259, 10, -4 },
              { 703, 10, -4 },
              { -3797, 10, -4 },
              { 12427, 10, -4 },
              { -11071, 10, -4 },
              { -2216, 10, -4 },
              { 8226, 10, -4 },
              { -11178, 10, -4 },
              { 1643, 10, -4 },
              { 9706, 10, -4 },
              { -9698, 10, -4 },
              { 745, 10, -4 },
              { 46, 10, -2 },
              { 19954, 10, -4 },
              { -17134, 10, -4 },
              { 15647, 10, -4 },
              { -19394, 10, -4 },
              { 18009, 10, -4 },
              { -16871, 10, -4 }
            },
            z {
              { -19001, 10, -4 },
              { -9306, 10, -4 },
              { 10552, 10, -4 },
              { 5397, 10, -4 },
              { 1187, 10, -3 },
              { -315, 10, -4 },
              { -1666, 10, -4 },
              { 8085, 10, -4 },
              { 4424, 10, -4 },
              { 1692, 10, -4 },
              { -8251, 10, -4 },
              { -3652, 10, -4 },
              { 7105, 10, -4 },
              { -4939, 10, -4 },
              { 3325, 10, -4 },
              { -10097, 10, -4 },
              { 4071, 10, -4 },
              { 6429, 10, -4 },
              { -6992, 10, -4 },
              { 127, 10, -3 },
              { 10758, 10, -4 },
              { -4946, 10, -4 },
              { 12026, 10, -4 },
              { 7227, 10, -4 },
              { -16514, 10, -4 },
              { 12825, 10, -4 },
              { -11182, 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 "014D8A3700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 574615, 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 { 61022, 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 {
                  "10 15 18340477963688403064",
                  "11089746 13 15913323598745771138",
                  "12119455 92 17917712400938677103",
                  "12236239 1 15195568979095872757",
                  "12251169 10 18040718077714573790",
                  "12507560 40 18340770338505834772",
                  "12633257 1 18335712662496509065",
                  "13214271 11 18412259566647137094",
                  "13533116 47 18188768336302543770",
                  "13675066 3 18342736334690942964",
                  "14341114 176 18260552234055552560",
                  "14386348 63 18412830178721987560",
                  "15219456 202 18343305829557423023",
                  "15309172 13 17489311879804338759",
                  "15375358 24 18342178864519945794",
                  "15653759 3 18408324388756293476",
                  "1813 80 15357982214049004134",
                  "19049666 15 18195252109115848615",
                  "200 152 17274820255591335071",
                  "20279233 1 18412553106108081542",
                  "204376 136 17418375800511754734",
                  "20510252 161 18337392617706602841",
                  "20600515 1 18261408753676978453",
                  "20645477 70 17632019629089304774",
                  "20871999 31 10015591601044687835",
                  "21033648 29 17917134023204655912",
                  "22854114 59 18130791156878218431",
                  "2297311 6 18261402121920224228",
                  "23402539 116 18335697261186734687",
                  "23557571 272 18335147444985095292",
                  "23559900 14 18190474774159204574",
                  "351380 180 18413671309802535129",
                  "3545911 37 18343023281155353910",
                  "474 4 15841834468940238978",
                  "5104073 3 18267587905338839544",
                  "542803 24 15195285330739187856",
                  "69090 78 18343584040860434463"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 36143, 10, -2 },
                  { 1097, 10, -2 },
                  { 155, 10, -2 },
                  { 112, 10, -2 },
                  { 445, 10, -2 },
                  { 7, 10, -2 },
                  { -19, 10, -2 },
                  { 15, 10, -1 },
                  { 327, 10, -2 },
                  { -46, 10, -2 },
                  { -2, 10, -2 },
                  { -12, 10, -2 },
                  { -2, 10, -1 },
                  { 127, 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 { 783042, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1943, 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,
              5,
              10,
              3,
              8,
              2,
              4,
              9,
              7,
              6
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "26",
          "1 -0.57",
          "10 0.18",
          "11 0.42",
          "12 0.57",
          "13 0.57",
          "14 0.09",
          "15 -0.15",
          "16 -0.15",
          "17 0.69",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 0.13",
          "22 0.37",
          "23 0.37",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "3 -0.57",
          "4 -0.57",
          "5 -0.52",
          "6 -0.52",
          "7 -0.49",
          "8 -0.49",
          "9 0.91"
        }
      },
      {
        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 { 36, 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 {
          "12",
          "1 1 acceptor",
          "1 10 anion",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 5 anion",
          "1 6 acceptor",
          "1 7 donor",
          "1 8 donor",
          "6 14 15 16 18 19 20 rings",
          "6 7 8 10 12 13 17 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      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 15
    }
  }
}