PC-Compounds ::= {
  {
    id {
      id cid 10331436
    },
    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
      },
      element {
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        17,
        17,
        17
      },
      aid2 {
        11,
        13,
        8,
        14,
        28,
        12,
        34,
        35,
        5,
        6,
        8,
        7,
        11,
        9,
        14,
        10,
        18,
        19,
        15,
        12,
        20,
        21,
        13,
        22,
        23,
        16,
        17,
        24,
        25,
        26,
        27,
        16,
        29,
        30,
        31,
        32,
        33
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 3,
        top 17,
        bottom 9,
        below 24,
        parity counterclockwise,
        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
        },
        conformers {
          {
            x {
              { 33279, 10, -4 },
              { -7521, 10, -4 },
              { -33345, 10, -4 },
              { -53, 10, -4 },
              { 9668, 10, -4 },
              { -14029, 10, -4 },
              { 626, 10, -3 },
              { 3737, 10, -4 },
              { -22752, 10, -4 },
              { 17164, 10, -4 },
              { 22948, 10, -4 },
              { -29306, 10, -4 },
              { 30669, 10, -4 },
              { -18312, 10, -4 },
              { 16834, 10, -4 },
              { 26385, 10, -4 },
              { -41625, 10, -4 },
              { 5101, 10, -4 },
              { -304, 10, -3 },
              { -17109, 10, -4 },
              { -30675, 10, -4 },
              { 15674, 10, -4 },
              { 16698, 10, -4 },
              { -22052, 10, -4 },
              { 31472, 10, -4 },
              { 38605, 10, -4 },
              { -28051, 10, -4 },
              { -7761, 10, -4 },
              { 19531, 10, -4 },
              { 36664, 10, -4 },
              { -38966, 10, -4 },
              { -49249, 10, -4 },
              { -46177, 10, -4 },
              { -37963, 10, -4 },
              { -40254, 10, -4 }
            },
            y {
              { -8551, 10, -4 },
              { 28069, 10, -4 },
              { -24679, 10, -4 },
              { 704, 10, -3 },
              { -3263, 10, -4 },
              { 7273, 10, -4 },
              { -17711, 10, -4 },
              { 20251, 10, -4 },
              { -4221, 10, -4 },
              { -2687, 10, -3 },
              { 464, 10, -4 },
              { -10961, 10, -4 },
              { -21461, 10, -4 },
              { 20317, 10, -4 },
              { 23907, 10, -4 },
              { 13759, 10, -4 },
              { -3362, 10, -4 },
              { -19222, 10, -4 },
              { -20493, 10, -4 },
              { -11582, 10, -4 },
              { -946, 10, -4 },
              { -37083, 10, -4 },
              { -27111, 10, -4 },
              { -11495, 10, -4 },
              { -2088, 10, -3 },
              { -2815, 10, -3 },
              { 24789, 10, -4 },
              { 38096, 10, -4 },
              { 34237, 10, -4 },
              { 16355, 10, -4 },
              { 6758, 10, -4 },
              { -2526, 10, -4 },
              { -8386, 10, -4 },
              { -28902, 10, -4 },
              { -24558, 10, -4 }
            },
            z {
              { -2667, 10, -4 },
              { 907, 10, -4 },
              { -977, 10, -4 },
              { 2064, 10, -4 },
              { 1338, 10, -4 },
              { 4934, 10, -4 },
              { 3879, 10, -4 },
              { -416, 10, -4 },
              { 8127, 10, -4 },
              { -1453, 10, -4 },
              { -1652, 10, -4 },
              { -4205, 10, -4 },
              { 2902, 10, -4 },
              { 4149, 10, -4 },
              { -3609, 10, -4 },
              { -42, 10, -2 },
              { -9122, 10, -4 },
              { 14674, 10, -4 },
              { -1109, 10, -4 },
              { 13951, 10, -4 },
              { 15015, 10, -4 },
              { 2203, 10, -4 },
              { -12415, 10, -4 },
              { -12408, 10, -4 },
              { 13828, 10, -4 },
              { -592, 10, -4 },
              { 5584, 10, -4 },
              { -339, 10, -4 },
              { -5534, 10, -4 },
              { -6642, 10, -4 },
              { -12332, 10, -4 },
              { -1295, 10, -4 },
              { -17735, 10, -4 },
              { -9023, 10, -4 },
              { 6518, 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 "009DA52C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 281132, 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 { 40716, 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 {
                  "10967382 1 18122348144622497018",
                  "11578080 2 17631146681144457137",
                  "116883 192 18268144262844560541",
                  "12202030 40 16557917692981033844",
                  "12553582 1 18338809922132395411",
                  "13083527 12 18264463196772925986",
                  "13140716 1 18265903458168492696",
                  "13583140 156 13614244720135217463",
                  "14178342 30 18267293232339227608",
                  "1420 336 18120940494892899811",
                  "14787075 74 17630037402739937608",
                  "16945 1 18264502830620525800",
                  "193761 8 18337958878710407784",
                  "19591789 44 17473271353695826138",
                  "20645477 70 18263917899393839567",
                  "21501502 16 18338524023439525152",
                  "21634736 98 18411702110068014502",
                  "221490 88 18191029099892252003",
                  "23114952 82 17968092062046043069",
                  "23184049 29 18267306434794323430",
                  "2334 1 18337118869227890416",
                  "23388829 49 18411700989039059624",
                  "23419403 2 17395798415978294256",
                  "23557571 272 17986391088428555406",
                  "23559900 14 18340194220473165496",
                  "238 59 17617055499004884903",
                  "257057 1 18265043644233122336",
                  "2748010 2 17616832353841578048",
                  "2871803 45 18411419526773112839",
                  "6338986 31 18411691063369697027",
                  "69090 78 17905609895889384729",
                  "6992083 37 17908436752937144840",
                  "7364860 26 18413386557634084296",
                  "81228 2 18194118504248543843",
                  "8199 65 18194403530941635758"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 33402, 10, -2 },
                  { 566, 10, -2 },
                  { 334, 10, -2 },
                  { 77, 10, -2 },
                  { 294, 10, -2 },
                  { 11, 10, -2 },
                  { 1, 10, -2 },
                  { -307, 10, -2 },
                  { 112, 10, -2 },
                  { -75, 10, -2 },
                  { 3, 10, -2 },
                  { 3, 10, -1 },
                  { -1, 10, -2 },
                  { -55, 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 { 724642, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1837, 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 "2010.05.05"
            },
            value ivec {
              1,
              6,
              5,
              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 {
          "20",
          "1 -0.36",
          "11 0.08",
          "12 0.27",
          "13 0.28",
          "14 -0.3",
          "15 -0.15",
          "16 -0.15",
          "2 0.03",
          "27 0.15",
          "28 0.27",
          "29 0.15",
          "3 -0.99",
          "30 0.15",
          "34 0.36",
          "35 0.36",
          "5 -0.14",
          "6 -0.18",
          "7 0.14",
          "8 -0.15",
          "9 0.18"
        }
      },
      {
        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 { 28, 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 2 cation",
          "1 2 donor",
          "1 3 cation",
          "1 3 donor",
          "5 2 4 6 8 14 rings",
          "6 1 5 7 10 11 13 rings",
          "6 4 5 8 11 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 17,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}