PC-Compounds ::= {
  {
    id {
      id cid 5280382
    },
    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,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51
      },
      element {
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21
      },
      aid2 {
        21,
        51,
        3,
        5,
        8,
        9,
        4,
        22,
        23,
        6,
        24,
        25,
        7,
        10,
        7,
        26,
        27,
        11,
        28,
        29,
        30,
        31,
        32,
        33,
        12,
        34,
        35,
        36,
        37,
        13,
        38,
        14,
        15,
        39,
        40,
        41,
        16,
        42,
        17,
        43,
        18,
        44,
        19,
        20,
        45,
        46,
        47,
        21,
        48,
        49,
        50
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 10,
        ltop 5,
        lbottom 34,
        right 12,
        rtop 38,
        rbottom 13,
        parity opposite,
        type planar
      },
      planar {
        left 13,
        ltop 12,
        lbottom 14,
        right 15,
        rtop 42,
        rbottom 16,
        parity opposite,
        type planar
      },
      planar {
        left 16,
        ltop 15,
        lbottom 43,
        right 17,
        rtop 18,
        rbottom 44,
        parity same,
        type planar
      },
      planar {
        left 18,
        ltop 17,
        lbottom 19,
        right 20,
        rtop 48,
        rbottom 21,
        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,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51
        },
        conformers {
          {
            x {
              { -27899, 10, -4 },
              { 38673, 10, -4 },
              { 50526, 10, -4 },
              { 46231, 10, -4 },
              { 26065, 10, -4 },
              { 35752, 10, -4 },
              { 24978, 10, -4 },
              { 43712, 10, -4 },
              { 35477, 10, -4 },
              { 15347, 10, -4 },
              { 13298, 10, -4 },
              { 238, 10, -3 },
              { -9026, 10, -4 },
              { -5985, 10, -4 },
              { -21436, 10, -4 },
              { -34065, 10, -4 },
              { -4589, 10, -3 },
              { -48067, 10, -4 },
              { -58648, 10, -4 },
              { -40562, 10, -4 },
              { -40861, 10, -4 },
              { 58507, 10, -4 },
              { 54962, 10, -4 },
              { 42251, 10, -4 },
              { 5489, 10, -3 },
              { 31157, 10, -4 },
              { 40706, 10, -4 },
              { 44797, 10, -4 },
              { 37011, 10, -4 },
              { 53505, 10, -4 },
              { 44428, 10, -4 },
              { 27995, 10, -4 },
              { 3153, 10, -3 },
              { 18226, 10, -4 },
              { 16912, 10, -4 },
              { 7796, 10, -4 },
              { 6472, 10, -4 },
              { -274, 10, -4 },
              { -14867, 10, -4 },
              { 445, 10, -4 },
              { -916, 10, -4 },
              { -21539, 10, -4 },
              { -34098, 10, -4 },
              { -54909, 10, -4 },
              { -56453, 10, -4 },
              { -59531, 10, -4 },
              { -68446, 10, -4 },
              { -34089, 10, -4 },
              { -43338, 10, -4 },
              { -48001, 10, -4 },
              { -28211, 10, -4 }
            },
            y {
              { -29726, 10, -4 },
              { 6081, 10, -4 },
              { -3856, 10, -4 },
              { -18264, 10, -4 },
              { 1005, 10, -4 },
              { -22142, 10, -4 },
              { -11731, 10, -4 },
              { 19576, 10, -4 },
              { 7955, 10, -4 },
              { 10706, 10, -4 },
              { -17373, 10, -4 },
              { 7631, 10, -4 },
              { 1676, 10, -3 },
              { 31099, 10, -4 },
              { 11817, 10, -4 },
              { 1892, 10, -3 },
              { 12916, 10, -4 },
              { -1168, 10, -4 },
              { -427, 10, -3 },
              { -10537, 10, -4 },
              { -25398, 10, -4 },
              { -1363, 10, -4 },
              { -2976, 10, -4 },
              { -19654, 10, -4 },
              { -24928, 10, -4 },
              { -31577, 10, -4 },
              { -24105, 10, -4 },
              { 1916, 10, -3 },
              { 27887, 10, -4 },
              { 22167, 10, -4 },
              { 10861, 10, -4 },
              { 15816, 10, -4 },
              { -1214, 10, -4 },
              { 20722, 10, -4 },
              { -24524, 10, -4 },
              { -986, 10, -3 },
              { -22756, 10, -4 },
              { -238, 10, -3 },
              { 37407, 10, -4 },
              { 35669, 10, -4 },
              { 31654, 10, -4 },
              { 1667, 10, -4 },
              { 29477, 10, -4 },
              { 18982, 10, -4 },
              { 1021, 10, -4 },
              { -14865, 10, -4 },
              { -925, 10, -4 },
              { -7727, 10, -4 },
              { -30163, 10, -4 },
              { -28841, 10, -4 },
              { -39422, 10, -4 }
            },
            z {
              { 2832, 10, -4 },
              { 5051, 10, -4 },
              { 3613, 10, -4 },
              { 572, 10, -3 },
              { -2333, 10, -4 },
              { -4601, 10, -4 },
              { -6885, 10, -4 },
              { -629, 10, -4 },
              { 2006, 10, -3 },
              { -3861, 10, -4 },
              { -14642, 10, -4 },
              { -2249, 10, -4 },
              { -3595, 10, -4 },
              { -7157, 10, -4 },
              { -1586, 10, -4 },
              { -2385, 10, -4 },
              { -167, 10, -4 },
              { 3281, 10, -4 },
              { 13546, 10, -4 },
              { -289, 10, -3 },
              { -1123, 10, -4 },
              { 1072, 10, -3 },
              { -6405, 10, -4 },
              { 15836, 10, -4 },
              { 4836, 10, -4 },
              { -1401, 10, -4 },
              { -14198, 10, -4 },
              { -1153, 10, -3 },
              { 1821, 10, -4 },
              { 3575, 10, -4 },
              { 25677, 10, -4 },
              { 21613, 10, -4 },
              { 24568, 10, -4 },
              { -6833, 10, -4 },
              { -22134, 10, -4 },
              { -20363, 10, -4 },
              { -7992, 10, -4 },
              { 109, 10, -3 },
              { -7914, 10, -4 },
              { 45, 10, -3 },
              { -16856, 10, -4 },
              { 217, 10, -3 },
              { -4837, 10, -4 },
              { -718, 10, -4 },
              { 22887, 10, -4 },
              { 15994, 10, -4 },
              { 9961, 10, -4 },
              { -1119, 10, -3 },
              { -10663, 10, -4 },
              { 6366, 10, -4 },
              { 3513, 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 "0050927E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 598622, 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 { 30446, 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 {
                  "11014199 57 17479446193802412047",
                  "11045977 3 18201152161551195356",
                  "11370993 144 17775013332352458673",
                  "11552529 35 17703221944682770447",
                  "13167823 11 18187644682705365913",
                  "13402501 40 18413109429375436119",
                  "13551218 46 18410863161912216227",
                  "13911882 115 18202571674381722526",
                  "14341114 176 18342178834676616856",
                  "146900 427 17846498179453552928",
                  "14790565 3 17689439708131416372",
                  "15196674 1 18411138034927905671",
                  "15352361 1 18409448115789557567",
                  "16126227 98 17838047475381623856",
                  "17349148 13 16660647314858696392",
                  "17844677 252 18411142402641230865",
                  "1813 80 17458068170527747653",
                  "19141452 34 18411140212887891717",
                  "20261772 1 18059850705520008542",
                  "21315759 227 17387418050231733635",
                  "21403212 168 18269847424554213617",
                  "21673915 165 18411417340798503607",
                  "22122407 14 16056883537696946059",
                  "23559900 14 18340202986532967596",
                  "316301 35 18264483984663116962",
                  "338550 245 18260834795237022150",
                  "350125 39 18342454864199058276",
                  "351380 3 17749390360386173345",
                  "465052 167 18338797802546874438",
                  "5104073 3 18270116803647725280",
                  "5924683 9 18060131090229231591",
                  "6433294 58 18194962937611140406",
                  "7495541 125 18343014468093725720",
                  "9709674 26 18198906907236034078"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 4263, 10, -1 },
                  { 1308, 10, -2 },
                  { 315, 10, -2 },
                  { 113, 10, -2 },
                  { 664, 10, -2 },
                  { 56, 10, -2 },
                  { 33, 10, -2 },
                  { 363, 10, -2 },
                  { 404, 10, -2 },
                  { 98, 10, -2 },
                  { -6, 10, -1 },
                  { -47, 10, -2 },
                  { 4, 10, -2 },
                  { 83, 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 { 85058, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 252, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              10,
              3,
              8,
              4,
              5,
              2,
              7,
              9,
              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 {
          "24",
          "1 -0.68",
          "10 -0.15",
          "11 0.14",
          "12 -0.15",
          "13 -0.14",
          "14 0.14",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.14",
          "19 0.14",
          "2 0.14",
          "20 -0.29",
          "21 0.42",
          "34 0.15",
          "38 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "48 0.15",
          "5 -0.14",
          "51 0.4",
          "6 0.14",
          "7 -0.28"
        }
      },
      {
        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 { 58, 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 {
          "6",
          "1 1 acceptor",
          "1 1 donor",
          "1 14 hydrophobe",
          "1 19 hydrophobe",
          "3 2 8 9 hydrophobe",
          "6 2 3 4 5 6 7 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 4,
      bond-chiral-def 4,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}