PC-Compounds ::= {
  {
    id {
      id cid 68281278
    },
    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,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79,
        80,
        81,
        82
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        29,
        29,
        30,
        31,
        31,
        32,
        32,
        34,
        34,
        35,
        35,
        36,
        36,
        37,
        37,
        38,
        39,
        40,
        40,
        41,
        41,
        42,
        42,
        43,
        43,
        44
      },
      aid2 {
        11,
        17,
        16,
        19,
        69,
        33,
        37,
        30,
        12,
        14,
        16,
        13,
        21,
        22,
        23,
        30,
        68,
        38,
        39,
        11,
        12,
        15,
        45,
        13,
        46,
        47,
        48,
        49,
        50,
        19,
        20,
        51,
        52,
        53,
        54,
        18,
        18,
        23,
        24,
        55,
        56,
        57,
        58,
        59,
        25,
        60,
        61,
        62,
        63,
        64,
        26,
        27,
        65,
        28,
        29,
        27,
        66,
        67,
        31,
        70,
        32,
        71,
        34,
        33,
        72,
        33,
        73,
        35,
        36,
        38,
        74,
        39,
        75,
        40,
        41,
        76,
        77,
        42,
        78,
        43,
        79,
        44,
        80,
        44,
        81,
        82
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 11,
        top 15,
        bottom 12,
        below 45,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 1,
        top 13,
        bottom 10,
        below 46,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 6,
        top 19,
        bottom 20,
        below 51,
        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,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76,
          77,
          78,
          79,
          80,
          81,
          82
        },
        conformers {
          {
            x {
              { 20668, 10, -4 },
              { 49914, 10, -4 },
              { 80491, 10, -4 },
              { -50886, 10, -4 },
              { -6966, 10, -4 },
              { 54335, 10, -4 },
              { 7993, 10, -4 },
              { 3574, 10, -4 },
              { -37844, 10, -4 },
              { 39638, 10, -4 },
              { 28393, 10, -4 },
              { 50018, 10, -4 },
              { 18581, 10, -4 },
              { 65552, 10, -4 },
              { 34404, 10, -4 },
              { 47289, 10, -4 },
              { 24626, 10, -4 },
              { 36198, 10, -4 },
              { 76504, 10, -4 },
              { 60737, 10, -4 },
              { -3851, 10, -4 },
              { 126, 10, -2 },
              { 15151, 10, -4 },
              { 37934, 10, -4 },
              { -16375, 10, -4 },
              { 16988, 10, -4 },
              { 28416, 10, -4 },
              { -2024, 10, -3 },
              { -24108, 10, -4 },
              { -6441, 10, -4 },
              { -3184, 10, -3 },
              { -35706, 10, -4 },
              { -39573, 10, -4 },
              { -1734, 10, -3 },
              { -14884, 10, -4 },
              { -30036, 10, -4 },
              { -5947, 10, -3 },
              { -25379, 10, -4 },
              { -39853, 10, -4 },
              { -62736, 10, -4 },
              { -64848, 10, -4 },
              { -71378, 10, -4 },
              { -73493, 10, -4 },
              { -76756, 10, -4 },
              { 44829, 10, -4 },
              { 32629, 10, -4 },
              { 58765, 10, -4 },
              { 45922, 10, -4 },
              { 23786, 10, -4 },
              { 14039, 10, -4 },
              { 69745, 10, -4 },
              { 28236, 10, -4 },
              { 28467, 10, -4 },
              { 42732, 10, -4 },
              { 73479, 10, -4 },
              { 85265, 10, -4 },
              { 57238, 10, -4 },
              { 68936, 10, -4 },
              { 52617, 10, -4 },
              { -5647, 10, -4 },
              { -2509, 10, -4 },
              { 20921, 10, -4 },
              { 1581, 10, -3 },
              { 4693, 10, -4 },
              { 46839, 10, -4 },
              { 10088, 10, -4 },
              { 29957, 10, -4 },
              { 2635, 10, -4 },
              { 87609, 10, -4 },
              { -14318, 10, -4 },
              { -2121, 10, -3 },
              { -34485, 10, -4 },
              { -4169, 10, -3 },
              { -5158, 10, -4 },
              { -32389, 10, -4 },
              { -23967, 10, -4 },
              { -49929, 10, -4 },
              { -58862, 10, -4 },
              { -62335, 10, -4 },
              { -73953, 10, -4 },
              { -77681, 10, -4 },
              { -83491, 10, -4 }
            },
            y {
              { 1219, 10, -4 },
              { -8687, 10, -4 },
              { 515, 10, -3 },
              { -2479, 10, -3 },
              { 38872, 10, -4 },
              { -2655, 10, -4 },
              { -23177, 10, -4 },
              { 20127, 10, -4 },
              { 27484, 10, -4 },
              { -4461, 10, -4 },
              { -9555, 10, -4 },
              { 4052, 10, -4 },
              { -18701, 10, -4 },
              { -11882, 10, -4 },
              { 3645, 10, -4 },
              { -197, 10, -3 },
              { 8617, 10, -4 },
              { 7774, 10, -4 },
              { -838, 10, -3 },
              { -26208, 10, -4 },
              { -27211, 10, -4 },
              { -34271, 10, -4 },
              { 18562, 10, -4 },
              { 16723, 10, -4 },
              { -2657, 10, -3 },
              { 27406, 10, -4 },
              { 26478, 10, -4 },
              { -14514, 10, -4 },
              { -38028, 10, -4 },
              { 29835, 10, -4 },
              { -13914, 10, -4 },
              { -37429, 10, -4 },
              { -25371, 10, -4 },
              { 29034, 10, -4 },
              { 23483, 10, -4 },
              { 33812, 10, -4 },
              { -14123, 10, -4 },
              { 22947, 10, -4 },
              { 32813, 10, -4 },
              { -10225, 10, -4 },
              { -7273, 10, -4 },
              { 522, 10, -4 },
              { 3472, 10, -4 },
              { 737, 10, -3 },
              { -13263, 10, -4 },
              { -15455, 10, -4 },
              { 6028, 10, -4 },
              { 13896, 10, -4 },
              { -27094, 10, -4 },
              { -12778, 10, -4 },
              { -10878, 10, -4 },
              { 12087, 10, -4 },
              { -2547, 10, -4 },
              { 7665, 10, -4 },
              { -9653, 10, -4 },
              { -14742, 10, -4 },
              { -28363, 10, -4 },
              { -33188, 10, -4 },
              { -28652, 10, -4 },
              { -2036, 10, -3 },
              { -37123, 10, -4 },
              { -31276, 10, -4 },
              { -42915, 10, -4 },
              { -37597, 10, -4 },
              { 16227, 10, -4 },
              { 35154, 10, -4 },
              { 33285, 10, -4 },
              { 13078, 10, -4 },
              { 6942, 10, -4 },
              { -5511, 10, -4 },
              { -47489, 10, -4 },
              { -4435, 10, -4 },
              { -46386, 10, -4 },
              { 19875, 10, -4 },
              { 38159, 10, -4 },
              { 1878, 10, -3 },
              { 36367, 10, -4 },
              { -15516, 10, -4 },
              { -10263, 10, -4 },
              { 3533, 10, -4 },
              { 8806, 10, -4 },
              { 15733, 10, -4 }
            },
            z {
              { -5399, 10, -4 },
              { 21875, 10, -4 },
              { 674, 10, -3 },
              { 14627, 10, -4 },
              { 10072, 10, -4 },
              { -177, 10, -4 },
              { -9068, 10, -4 },
              { 573, 10, -4 },
              { -27214, 10, -4 },
              { -19966, 10, -4 },
              { -1057, 10, -3 },
              { -12427, 10, -4 },
              { -17966, 10, -4 },
              { -1423, 10, -4 },
              { -31879, 10, -4 },
              { 11884, 10, -4 },
              { 5349, 10, -4 },
              { 13227, 10, -4 },
              { 8628, 10, -4 },
              { 473, 10, -4 },
              { -16697, 10, -4 },
              { -674, 10, -4 },
              { 8453, 10, -4 },
              { 23985, 10, -4 },
              { -8363, 10, -4 },
              { 19076, 10, -4 },
              { 2687, 10, -3 },
              { -2509, 10, -4 },
              { -649, 10, -3 },
              { 1799, 10, -4 },
              { 5214, 10, -4 },
              { 1232, 10, -4 },
              { 7084, 10, -4 },
              { -8279, 10, -4 },
              { -20789, 10, -4 },
              { -5225, 10, -4 },
              { 12548, 10, -4 },
              { -2982, 10, -3 },
              { -14951, 10, -4 },
              { -441, 10, -4 },
              { 23443, 10, -4 },
              { -2535, 10, -4 },
              { 21351, 10, -4 },
              { 8361, 10, -4 },
              { -23989, 10, -4 },
              { -2421, 10, -4 },
              { -18742, 10, -4 },
              { -9939, 10, -4 },
              { -22752, 10, -4 },
              { -25995, 10, -4 },
              { -11508, 10, -4 },
              { -28627, 10, -4 },
              { -38665, 10, -4 },
              { -37758, 10, -4 },
              { 19052, 10, -4 },
              { 6946, 10, -4 },
              { 10603, 10, -4 },
              { -1577, 10, -4 },
              { -6446, 10, -4 },
              { -25102, 10, -4 },
              { -21234, 10, -4 },
              { 5771, 10, -4 },
              { -6605, 10, -4 },
              { 6144, 10, -4 },
              { 30229, 10, -4 },
              { 22035, 10, -4 },
              { 35189, 10, -4 },
              { -6685, 10, -4 },
              { 13118, 10, -4 },
              { -3878, 10, -4 },
              { -10981, 10, -4 },
              { 9826, 10, -4 },
              { 2657, 10, -4 },
              { -2393, 10, -3 },
              { 443, 10, -3 },
              { -39739, 10, -4 },
              { -13059, 10, -4 },
              { -9107, 10, -4 },
              { 33582, 10, -4 },
              { -12648, 10, -4 },
              { 29834, 10, -4 },
              { 6731, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0411E3BE00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1657847, 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 { 65975, 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 {
                  "10653451 467 18413387623334625813",
                  "11135609 12 18410572916211497008",
                  "11170278 141 18115877476397984307",
                  "11763389 116 18338513041762303687",
                  "12422481 6 18337950207830560585",
                  "13751561 76 18059295340368348038",
                  "15276724 80 18187932827903658452",
                  "15721738 202 16298382474275458234",
                  "15722582 15 18130212788003112073",
                  "15968369 26 17616505403957106109",
                  "20764821 26 18269820064362324549",
                  "208703 8 17240204335019075429",
                  "21223535 225 17774730753801411377",
                  "25223398 141 18260824873772975692",
                  "4144715 1 18124318465160236930",
                  "550186 83 17968093179264949761"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 85623, 10, -2 },
                  { 1891, 10, -2 },
                  { 504, 10, -2 },
                  { 27, 10, -1 },
                  { 314, 10, -2 },
                  { 32, 10, -2 },
                  { 71, 10, -2 },
                  { -514, 10, -2 },
                  { -883, 10, -2 },
                  { 409, 10, -2 },
                  { 79, 10, -2 },
                  { -8, 10, -2 },
                  { 179, 10, -2 },
                  { 349, 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 { 1847613, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4659, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              63,
              9,
              13,
              12,
              32,
              53,
              75,
              41,
              7,
              27,
              19,
              76,
              70,
              29,
              77,
              2,
              57,
              48,
              46,
              74,
              14,
              71,
              5,
              60,
              65,
              20,
              28,
              49,
              62,
              33,
              26,
              47,
              37,
              54,
              56,
              73,
              72,
              22,
              35,
              66,
              4,
              51,
              38,
              59,
              11,
              55,
              68,
              18,
              42,
              25,
              69,
              6,
              24,
              21,
              31,
              39,
              34,
              45,
              43,
              10,
              15,
              3,
              50,
              23,
              44,
              36,
              52,
              67,
              16,
              17,
              8,
              40,
              58,
              64,
              61,
              30
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "59",
          "1 -0.36",
          "11 0.28",
          "12 0.3",
          "13 0.27",
          "14 0.3",
          "16 0.54",
          "17 0.08",
          "18 0.09",
          "19 0.28",
          "2 -0.57",
          "21 0.41",
          "22 0.27",
          "23 0.12",
          "24 -0.15",
          "25 -0.14",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.68",
          "30 0.54",
          "31 -0.15",
          "32 -0.15",
          "33 0.08",
          "34 0.09",
          "35 -0.15",
          "36 -0.15",
          "37 0.08",
          "38 0.16",
          "39 0.16",
          "4 -0.17",
          "40 -0.15",
          "41 -0.15",
          "42 -0.15",
          "43 -0.15",
          "44 -0.15",
          "5 -0.57",
          "6 -0.66",
          "65 0.15",
          "66 0.15",
          "67 0.15",
          "68 0.37",
          "69 0.4",
          "7 -0.81",
          "70 0.15",
          "71 0.15",
          "72 0.15",
          "73 0.15",
          "74 0.15",
          "75 0.15",
          "76 0.15",
          "77 0.15",
          "78 0.15",
          "79 0.15",
          "8 -0.55",
          "80 0.15",
          "81 0.15",
          "82 0.15",
          "9 -0.62"
        }
      },
      {
        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 { 12, 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 {
          "13",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 7 cation",
          "1 8 donor",
          "1 9 acceptor",
          "6 17 18 23 24 26 27 rings",
          "6 25 28 29 31 32 33 rings",
          "6 37 40 41 42 43 44 rings",
          "6 9 34 35 36 38 39 rings"
        }
      }
    },
    count {
      heavy-atom 44,
      atom-chiral 3,
      atom-chiral-def 2,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}