PC-Compounds ::= {
  {
    id {
      id cid 54509643
    },
    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,
        o,
        o,
        n,
        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
      },
      charge {
        {
          aid 2,
          value -1
        },
        {
          aid 4,
          value -1
        },
        {
          aid 7,
          value 1
        },
        {
          aid 8,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        18
      },
      aid2 {
        13,
        31,
        7,
        7,
        8,
        8,
        12,
        29,
        30,
        16,
        17,
        10,
        11,
        12,
        19,
        13,
        14,
        15,
        20,
        21,
        22,
        23,
        16,
        17,
        24,
        25,
        26,
        27,
        18,
        18,
        28
      },
      order {
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 10,
        top 11,
        bottom 12,
        below 19,
        parity any,
        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
        },
        conformers {
          {
            x {
              { -4222, 10, -4 },
              { 27556, 10, -4 },
              { 27394, 10, -4 },
              { 3514, 10, -4 },
              { 245, 10, -2 },
              { -24693, 10, -4 },
              { 23288, 10, -4 },
              { 12223, 10, -4 },
              { -24527, 10, -4 },
              { -9637, 10, -4 },
              { -31788, 10, -4 },
              { -30899, 10, -4 },
              { -139, 10, -4 },
              { -5539, 10, -4 },
              { -26097, 10, -4 },
              { 13456, 10, -4 },
              { 8057, 10, -4 },
              { 17555, 10, -4 },
              { -26224, 10, -4 },
              { -42391, 10, -4 },
              { -31464, 10, -4 },
              { -41573, 10, -4 },
              { -30246, 10, -4 },
              { -13032, 10, -4 },
              { -15864, 10, -4 },
              { -32196, 10, -4 },
              { -26114, 10, -4 },
              { 2821, 10, -3 },
              { -25661, 10, -4 },
              { -29686, 10, -4 },
              { -11248, 10, -4 }
            },
            y {
              { -24921, 10, -4 },
              { -23464, 10, -4 },
              { -23404, 10, -4 },
              { 37377, 10, -4 },
              { 30935, 10, -4 },
              { -5396, 10, -4 },
              { -19056, 10, -4 },
              { 28343, 10, -4 },
              { -4874, 10, -4 },
              { -1682, 10, -4 },
              { 478, 10, -4 },
              { 419, 10, -4 },
              { -11897, 10, -4 },
              { 11651, 10, -4 },
              { -5051, 10, -4 },
              { -878, 10, -3 },
              { 14768, 10, -4 },
              { 4553, 10, -4 },
              { -15697, 10, -4 },
              { -228, 10, -3 },
              { 11433, 10, -4 },
              { -2093, 10, -4 },
              { 11337, 10, -4 },
              { 19525, 10, -4 },
              { -16, 10, -2 },
              { -1704, 10, -4 },
              { -15997, 10, -4 },
              { 6763, 10, -4 },
              { -15538, 10, -4 },
              { -2248, 10, -4 },
              { -25963, 10, -4 }
            },
            z {
              { 24, 10, -4 },
              { 1075, 10, -3 },
              { -11201, 10, -4 },
              { -4, 10, -4 },
              { -128, 10, -4 },
              { 25101, 10, -4 },
              { -183, 10, -4 },
              { -46, 10, -4 },
              { 19, 10, -3 },
              { 98, 10, -4 },
              { -12374, 10, -4 },
              { 13231, 10, -4 },
              { 12, 10, -4 },
              { 92, 10, -4 },
              { -25395, 10, -4 },
              { -81, 10, -4 },
              { 1, 10, -4 },
              { -87, 10, -4 },
              { 39, 10, -4 },
              { -11772, 10, -4 },
              { -12709, 10, -4 },
              { 13302, 10, -4 },
              { 1386, 10, -3 },
              { 121, 10, -4 },
              { -27144, 10, -4 },
              { -33849, 10, -4 },
              { -25349, 10, -4 },
              { -168, 10, -4 },
              { 24848, 10, -4 },
              { 33408, 10, -4 },
              { 6656, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "033FC04B00000004"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 536134, 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 { 55983, 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 {
                  "11582403 64 16382478746223523293",
                  "12553582 1 18267590108873969662",
                  "12759256 9 18411978074522341934",
                  "13140716 1 18122628528915080080",
                  "13898156 1 17418099853468904077",
                  "14181834 199 18263342820019887798",
                  "14614273 12 17686332475195930719",
                  "14817 1 15820217254484306493",
                  "15309172 13 17759813928149341337",
                  "15906896 17 17328867595346607197",
                  "16945 1 18338799021536812684",
                  "17357990 137 17344380837242524873",
                  "1813 80 17986131624774212878",
                  "18219364 16 18046628086079895593",
                  "20361792 2 18269834224806227895",
                  "20671657 53 18125973037175953807",
                  "21041028 32 18193855755139612265",
                  "21061003 4 18190481388672389307",
                  "21160774 45 16825016954616857135",
                  "21524375 3 17760364796359511928",
                  "21639500 275 18266726056011392757",
                  "22112679 90 17489872656783843905",
                  "2334 1 18338517430807092048",
                  "23402539 116 18197763411365715798",
                  "23419403 2 18040723571262575361",
                  "23526113 38 18040984125295474859",
                  "23598291 2 17988650674832968551",
                  "2748010 2 18266733585115507564",
                  "31174 14 18190761871595959827",
                  "3286 77 18188224143156664403",
                  "4175511 71 18197237874354834563",
                  "68419 9 17274830207025220171",
                  "6992083 37 17630892607900396807",
                  "7364860 26 18340773753163103404",
                  "77492 1 17703792544078181007",
                  "81228 2 17760362189324971360"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 32614, 10, -2 },
                  { 462, 10, -2 },
                  { 339, 10, -2 },
                  { 159, 10, -2 },
                  { 14, 10, -1 },
                  { 226, 10, -2 },
                  { -2, 10, -2 },
                  { -112, 10, -2 },
                  { 28, 10, -2 },
                  { -402, 10, -2 },
                  { 8, 10, -2 },
                  { 205, 10, -2 },
                  { -53, 10, -2 },
                  { -6, 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 { 675797, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1869, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              4,
              18,
              22,
              17,
              6,
              16,
              14,
              5,
              12,
              23,
              13,
              2,
              7,
              21,
              20,
              9,
              8,
              19,
              15,
              11,
              1,
              3,
              10
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "21",
          "1 -0.53",
          "10 -0.14",
          "12 0.27",
          "13 0.08",
          "14 -0.15",
          "16 0.13",
          "17 0.13",
          "18 -0.15",
          "2 -0.52",
          "24 0.15",
          "28 0.15",
          "29 0.36",
          "3 -0.52",
          "30 0.36",
          "31 0.45",
          "4 -0.52",
          "5 -0.52",
          "6 -0.99",
          "7 0.91",
          "8 0.91",
          "9 0.14"
        }
      },
      {
        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 { 5, 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 {
          "11",
          "1 1 donor",
          "1 15 hydrophobe",
          "1 2 acceptor",
          "1 2 anion",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 anion",
          "1 5 acceptor",
          "1 6 cation",
          "1 6 donor",
          "6 10 13 14 16 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}