PC-Compounds ::= {
  {
    id {
      id cid 54687518
    },
    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,
        52
      },
      element {
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        15,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        25,
        25,
        26,
        27,
        27,
        27,
        28,
        28,
        28
      },
      aid2 {
        16,
        47,
        14,
        24,
        27,
        24,
        6,
        7,
        29,
        30,
        9,
        31,
        32,
        17,
        18,
        12,
        14,
        15,
        22,
        33,
        34,
        11,
        14,
        21,
        16,
        23,
        16,
        24,
        15,
        19,
        20,
        35,
        19,
        36,
        20,
        37,
        38,
        39,
        25,
        40,
        42,
        43,
        44,
        26,
        41,
        26,
        45,
        46,
        28,
        48,
        49,
        50,
        51,
        52
      },
      order {
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 8,
        ltop 12,
        lbottom 14,
        right 15,
        rtop 35,
        rbottom 13,
        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,
          52
        },
        conformers {
          {
            x {
              { -46819, 10, -4 },
              { 7812, 10, -4 },
              { -34824, 10, -4 },
              { -34444, 10, -4 },
              { 54914, 10, -4 },
              { 59975, 10, -4 },
              { 40036, 10, -4 },
              { -10812, 10, -4 },
              { 75243, 10, -4 },
              { -12984, 10, -4 },
              { -26863, 10, -4 },
              { -25351, 10, -4 },
              { 12207, 10, -4 },
              { -422, 10, -3 },
              { -2449, 10, -4 },
              { -33019, 10, -4 },
              { 32541, 10, -4 },
              { 33617, 10, -4 },
              { 18627, 10, -4 },
              { 19702, 10, -4 },
              { -7135, 10, -4 },
              { 80187, 10, -4 },
              { -34689, 10, -4 },
              { -32072, 10, -4 },
              { -15092, 10, -4 },
              { -28855, 10, -4 },
              { -41405, 10, -4 },
              { -43826, 10, -4 },
              { 58519, 10, -4 },
              { 59268, 10, -4 },
              { 55903, 10, -4 },
              { 56255, 10, -4 },
              { 79017, 10, -4 },
              { 79365, 10, -4 },
              { -6268, 10, -4 },
              { 37424, 10, -4 },
              { 39343, 10, -4 },
              { 12918, 10, -4 },
              { 1484, 10, -3 },
              { 3604, 10, -4 },
              { -45491, 10, -4 },
              { 76856, 10, -4 },
              { 91127, 10, -4 },
              { 76483, 10, -4 },
              { -10556, 10, -4 },
              { -3509, 10, -3 },
              { -5009, 10, -3 },
              { -5097, 10, -3 },
              { -35087, 10, -4 },
              { -48855, 10, -4 },
              { -49982, 10, -4 },
              { -34363, 10, -4 }
            },
            y {
              { 6758, 10, -4 },
              { 10355, 10, -4 },
              { -2292, 10, -3 },
              { -21846, 10, -4 },
              { -11822, 10, -4 },
              { 224, 10, -3 },
              { -12427, 10, -4 },
              { -3821, 10, -4 },
              { 2836, 10, -4 },
              { 21191, 10, -4 },
              { 1989, 10, -3 },
              { -4474, 10, -4 },
              { -13579, 10, -4 },
              { 9263, 10, -4 },
              { -14172, 10, -4 },
              { 6592, 10, -4 },
              { -15492, 10, -4 },
              { -9938, 10, -4 },
              { -16067, 10, -4 },
              { -10512, 10, -4 },
              { 33775, 10, -4 },
              { 16867, 10, -4 },
              { 31566, 10, -4 },
              { -17427, 10, -4 },
              { 45194, 10, -4 },
              { 44094, 10, -4 },
              { -35621, 10, -4 },
              { -40502, 10, -4 },
              { -1905, 10, -3 },
              { -15023, 10, -4 },
              { 5293, 10, -4 },
              { 9468, 10, -4 },
              { -4111, 10, -4 },
              { -343, 10, -4 },
              { -24065, 10, -4 },
              { -17433, 10, -4 },
              { -752, 10, -3 },
              { -18465, 10, -4 },
              { -8543, 10, -4 },
              { 34875, 10, -4 },
              { 31166, 10, -4 },
              { 23995, 10, -4 },
              { 17058, 10, -4 },
              { 20247, 10, -4 },
              { 54931, 10, -4 },
              { 52982, 10, -4 },
              { -231, 10, -3 },
              { -34568, 10, -4 },
              { -42792, 10, -4 },
              { -50213, 10, -4 },
              { -33344, 10, -4 },
              { -41431, 10, -4 }
            },
            z {
              { -2862, 10, -4 },
              { 2738, 10, -4 },
              { 6269, 10, -4 },
              { -16854, 10, -4 },
              { -1172, 10, -4 },
              { 239, 10, -3 },
              { -2001, 10, -4 },
              { -249, 10, -3 },
              { 2821, 10, -4 },
              { 1172, 10, -4 },
              { -459, 10, -4 },
              { -3537, 10, -4 },
              { -3548, 10, -4 },
              { 674, 10, -4 },
              { -4359, 10, -4 },
              { -2482, 10, -4 },
              { 9357, 10, -4 },
              { -14132, 10, -4 },
              { 8583, 10, -4 },
              { -14905, 10, -4 },
              { 3246, 10, -4 },
              { 5956, 10, -4 },
              { 14, 10, -4 },
              { -5791, 10, -4 },
              { 3685, 10, -4 },
              { 2063, 10, -4 },
              { 575, 10, -3 },
              { 19873, 10, -4 },
              { 6262, 10, -4 },
              { -10728, 10, -4 },
              { 12113, 10, -4 },
              { -4985, 10, -4 },
              { 10414, 10, -4 },
              { -6826, 10, -4 },
              { -677, 10, -3 },
              { 18871, 10, -4 },
              { -23047, 10, -4 },
              { 17521, 10, -4 },
              { -24429, 10, -4 },
              { 4509, 10, -4 },
              { -1201, 10, -4 },
              { -1655, 10, -4 },
              { 6231, 10, -4 },
              { 15687, 10, -4 },
              { 528, 10, -3 },
              { 2392, 10, -4 },
              { -4045, 10, -4 },
              { 506, 10, -4 },
              { 387, 10, -4 },
              { 19849, 10, -4 },
              { 2542, 10, -3 },
              { 25303, 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 "0342771E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 80764, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 35542, 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 {
                  "10319926 262 18125985089344920306",
                  "10411042 1 18267303321407874735",
                  "10906281 52 18058732377946580477",
                  "11101153 10 18339077215834099892",
                  "12107183 9 17688301293064250962",
                  "12173636 292 17835802998016874333",
                  "12596602 18 17968086543830576098",
                  "12788726 201 18337380536269521883",
                  "13140716 1 18411142459071151163",
                  "13631057 29 18041840730616468282",
                  "13726171 33 18201160941055699648",
                  "14068700 686 18342741797816257366",
                  "14363568 33 17982734378610165072",
                  "14739800 52 18338783530560266104",
                  "14790565 3 17406840583375622256",
                  "14844126 61 18408886248173851971",
                  "15131766 46 15650478802331532487",
                  "15463212 79 18044655295968298265",
                  "16087824 20 18341047408207648477",
                  "19611394 137 18191309493122611178",
                  "20101258 96 18339929311258973667",
                  "20511986 3 17823691971678119572",
                  "21796203 349 17831610890787612555",
                  "22956985 138 17324649263469126539",
                  "23227448 37 18270397175123893028",
                  "23557571 272 18200875063283251014",
                  "23559900 14 18271230682020603968",
                  "2747138 104 18265339576713544330",
                  "283562 15 18408036308083556123",
                  "2838139 119 18201145595701727740",
                  "3418910 222 18190192355049480396",
                  "376196 1 17552635851398824069",
                  "392239 28 18261965132119167594",
                  "4144715 1 18339367341059496010",
                  "5104073 3 18188769440937106162",
                  "550186 72 18412260666734732540",
                  "5969126 39 18200864158266542775",
                  "6376802 137 17970076736252982178",
                  "6673363 416 18267596887355834004",
                  "7808743 9 18269267968329381824"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 55275, 10, -2 },
                  { 1416, 10, -2 },
                  { 539, 10, -2 },
                  { 113, 10, -2 },
                  { 3307, 10, -2 },
                  { 357, 10, -2 },
                  { -3, 10, -2 },
                  { -93, 10, -2 },
                  { 266, 10, -2 },
                  { -998, 10, -2 },
                  { 191, 10, -2 },
                  { -32, 10, -2 },
                  { -103, 10, -2 },
                  { 15, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 1191316, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 3021, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              25,
              12,
              15,
              11,
              27,
              17,
              26,
              20,
              7,
              19,
              5,
              30,
              28,
              13,
              18,
              32,
              10,
              14,
              31,
              22,
              21,
              23,
              9,
              2,
              8,
              6,
              4,
              3,
              24,
              16,
              29
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "34",
          "1 -0.53",
          "10 0.09",
          "11 0.03",
          "12 0.01",
          "13 0.03",
          "14 0.47",
          "15 -0.18",
          "16 0.05",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "23 -0.15",
          "24 0.71",
          "25 -0.15",
          "26 -0.15",
          "27 0.28",
          "3 -0.43",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.45",
          "5 0.14",
          "7 -0.14",
          "8 0.01"
        }
      },
      {
        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 { 7, 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 {
          "7",
          "1 1 donor",
          "1 2 acceptor",
          "1 22 hydrophobe",
          "1 4 acceptor",
          "6 10 11 21 23 25 26 rings",
          "6 7 13 17 18 19 20 rings",
          "6 8 10 11 12 14 16 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      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 4
    }
  }
}