PC-Compounds ::= {
  {
    id {
      id cid 60194001
    },
    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
      },
      element {
        f,
        f,
        f,
        o,
        o,
        o,
        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,
        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,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        36,
        37,
        38,
        38,
        39,
        39,
        40,
        40,
        42,
        42,
        43
      },
      aid2 {
        41,
        41,
        41,
        11,
        19,
        17,
        24,
        77,
        12,
        14,
        17,
        13,
        26,
        27,
        16,
        23,
        28,
        11,
        12,
        15,
        44,
        13,
        45,
        46,
        47,
        48,
        49,
        24,
        25,
        50,
        51,
        52,
        53,
        17,
        18,
        20,
        21,
        22,
        54,
        55,
        22,
        29,
        23,
        30,
        32,
        33,
        56,
        57,
        58,
        59,
        60,
        31,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        34,
        69,
        35,
        70,
        38,
        39,
        36,
        71,
        37,
        72,
        36,
        73,
        37,
        74,
        75,
        76,
        40,
        41,
        42,
        78,
        43,
        79,
        43,
        80,
        81
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        double,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 11,
        top 15,
        bottom 12,
        below 44,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 4,
        top 10,
        bottom 13,
        below 45,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 7,
        top 25,
        bottom 24,
        below 50,
        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,
          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
        },
        conformers {
          {
            x {
              { 75811, 10, -4 },
              { 57492, 10, -4 },
              { 59859, 10, -4 },
              { -4953, 10, -4 },
              { -43008, 10, -4 },
              { -31606, 10, -4 },
              { -28374, 10, -4 },
              { 25694, 10, -4 },
              { -31883, 10, -4 },
              { -3638, 10, -4 },
              { 3972, 10, -4 },
              { -16627, 10, -4 },
              { 16246, 10, -4 },
              { -33262, 10, -4 },
              { 5171, 10, -4 },
              { -30783, 10, -4 },
              { -34608, 10, -4 },
              { -26384, 10, -4 },
              { -1314, 10, -4 },
              { -24214, 10, -4 },
              { -24467, 10, -4 },
              { -12502, 10, -4 },
              { -2796, 10, -3 },
              { -3149, 10, -3 },
              { -47856, 10, -4 },
              { 33306, 10, -4 },
              { 34825, 10, -4 },
              { -37648, 10, -4 },
              { -34201, 10, -4 },
              { -20084, 10, -4 },
              { 42679, 10, -4 },
              { -11252, 10, -4 },
              { -27312, 10, -4 },
              { -3271, 10, -3 },
              { -19367, 10, -4 },
              { -21267, 10, -4 },
              { -22933, 10, -4 },
              { 56415, 10, -4 },
              { 37443, 10, -4 },
              { 64915, 10, -4 },
              { 62253, 10, -4 },
              { 45943, 10, -4 },
              { 5968, 10, -3 },
              { -6216, 10, -4 },
              { 6584, 10, -4 },
              { -19516, 10, -4 },
              { -14473, 10, -4 },
              { 12688, 10, -4 },
              { 21328, 10, -4 },
              { -27597, 10, -4 },
              { -588, 10, -4 },
              { 13561, 10, -4 },
              { 9155, 10, -4 },
              { 7719, 10, -4 },
              { 735, 10, -4 },
              { -39438, 10, -4 },
              { -21894, 10, -4 },
              { -54721, 10, -4 },
              { -4917, 10, -3 },
              { -51153, 10, -4 },
              { 2667, 10, -3 },
              { 38345, 10, -4 },
              { 2911, 10, -3 },
              { 40938, 10, -4 },
              { 41433, 10, -4 },
              { -44589, 10, -4 },
              { -43271, 10, -4 },
              { -29565, 10, -4 },
              { -43259, 10, -4 },
              { -17263, 10, -4 },
              { -2392, 10, -4 },
              { -30042, 10, -4 },
              { -40497, 10, -4 },
              { -15987, 10, -4 },
              { -20116, 10, -4 },
              { -223, 10, -2 },
              { -30331, 10, -4 },
              { 26761, 10, -4 },
              { 75645, 10, -4 },
              { 41863, 10, -4 },
              { 66295, 10, -4 }
            },
            y {
              { 7865, 10, -4 },
              { 1116, 10, -3 },
              { 20005, 10, -4 },
              { 10665, 10, -4 },
              { 11278, 10, -4 },
              { 51341, 10, -4 },
              { 20296, 10, -4 },
              { 11347, 10, -4 },
              { -9067, 10, -4 },
              { 25439, 10, -4 },
              { 15307, 10, -4 },
              { 19342, 10, -4 },
              { 21596, 10, -4 },
              { 33776, 10, -4 },
              { 30369, 10, -4 },
              { -3961, 10, -4 },
              { 9517, 10, -4 },
              { -14354, 10, -4 },
              { -2032, 10, -4 },
              { -12941, 10, -4 },
              { -25879, 10, -4 },
              { -7056, 10, -4 },
              { -22238, 10, -4 },
              { 37202, 10, -4 },
              { 34966, 10, -4 },
              { 6368, 10, -4 },
              { 16505, 10, -4 },
              { -2052, 10, -4 },
              { -1758, 10, -3 },
              { -39075, 10, -4 },
              { -4758, 10, -4 },
              { -5709, 10, -4 },
              { -31129, 10, -4 },
              { -16242, 10, -4 },
              { -4808, 10, -3 },
              { -10278, 10, -4 },
              { -44144, 10, -4 },
              { -3648, 10, -4 },
              { -16298, 10, -4 },
              { -14079, 10, -4 },
              { 861, 10, -3 },
              { -26732, 10, -4 },
              { -25622, 10, -4 },
              { 34178, 10, -4 },
              { 6861, 10, -4 },
              { 24521, 10, -4 },
              { 9021, 10, -4 },
              { 27112, 10, -4 },
              { 28931, 10, -4 },
              { 40923, 10, -4 },
              { 36721, 10, -4 },
              { 36456, 10, -4 },
              { 21968, 10, -4 },
              { -1143, 10, -4 },
              { -9281, 10, -4 },
              { 33147, 10, -4 },
              { 33562, 10, -4 },
              { 29056, 10, -4 },
              { 31819, 10, -4 },
              { 45394, 10, -4 },
              { 2112, 10, -4 },
              { 14696, 10, -4 },
              { 20186, 10, -4 },
              { 24807, 10, -4 },
              { 8786, 10, -4 },
              { -8783, 10, -4 },
              { 6689, 10, -4 },
              { 834, 10, -4 },
              { -22186, 10, -4 },
              { -42297, 10, -4 },
              { -1094, 10, -4 },
              { -28144, 10, -4 },
              { -19811, 10, -4 },
              { -58253, 10, -4 },
              { -9188, 10, -4 },
              { -51293, 10, -4 },
              { 53148, 10, -4 },
              { -17367, 10, -4 },
              { -13442, 10, -4 },
              { -35725, 10, -4 },
              { -33748, 10, -4 }
            },
            z {
              { -9396, 10, -4 },
              { -20635, 10, -4 },
              { -976, 10, -4 },
              { 7343, 10, -4 },
              { 6577, 10, -4 },
              { 10293, 10, -4 },
              { -8889, 10, -4 },
              { 7888, 10, -4 },
              { -18803, 10, -4 },
              { -1187, 10, -3 },
              { -2873, 10, -4 },
              { -17797, 10, -4 },
              { 3769, 10, -4 },
              { -6097, 10, -4 },
              { -23437, 10, -4 },
              { -6064, 10, -4 },
              { -2276, 10, -4 },
              { 2021, 10, -4 },
              { 12729, 10, -4 },
              { 16326, 10, -4 },
              { -619, 10, -3 },
              { 21525, 10, -4 },
              { -19188, 10, -4 },
              { 868, 10, -3 },
              { -10295, 10, -4 },
              { -3603, 10, -4 },
              { 18126, 10, -4 },
              { -30126, 10, -4 },
              { 25031, 10, -4 },
              { -3817, 10, -4 },
              { 276, 10, -4 },
              { 35451, 10, -4 },
              { -29973, 10, -4 },
              { 38822, 10, -4 },
              { -14504, 10, -4 },
              { 44026, 10, -4 },
              { -27381, 10, -4 },
              { -1878, 10, -4 },
              { 6101, 10, -4 },
              { 1793, 10, -4 },
              { -8099, 10, -4 },
              { 9773, 10, -4 },
              { 7619, 10, -4 },
              { -5779, 10, -4 },
              { -935, 10, -3 },
              { -27025, 10, -4 },
              { -20559, 10, -4 },
              { 12582, 10, -4 },
              { -2543, 10, -4 },
              { -122, 10, -2 },
              { -30263, 10, -4 },
              { -19985, 10, -4 },
              { -29225, 10, -4 },
              { 18813, 10, -4 },
              { 4764, 10, -4 },
              { 15003, 10, -4 },
              { 12494, 10, -4 },
              { -4173, 10, -4 },
              { -2071, 10, -3 },
              { -9583, 10, -4 },
              { -11223, 10, -4 },
              { -858, 10, -3 },
              { 26733, 10, -4 },
              { 14415, 10, -4 },
              { 22192, 10, -4 },
              { -35239, 10, -4 },
              { -26819, 10, -4 },
              { -36883, 10, -4 },
              { 21145, 10, -4 },
              { 6167, 10, -4 },
              { 39752, 10, -4 },
              { -4004, 10, -3 },
              { 45498, 10, -4 },
              { -12721, 10, -4 },
              { 54771, 10, -4 },
              { -35545, 10, -4 },
              { 19762, 10, -4 },
              { 7781, 10, -4 },
              { 214, 10, -4 },
              { 14293, 10, -4 },
              { 10476, 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 "03967CD100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 130559, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 50837, 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 {
                  "10305334 12 17751085708885351601",
                  "10928967 22 18341901809682345926",
                  "11285246 1 17970328515983562835",
                  "11434127 23 17167867512852925498",
                  "11607047 403 18055655932202388417",
                  "11621639 254 17757299311483130100",
                  "14040221 310 18336549434575595740",
                  "14114206 34 17386266792426141869",
                  "14279260 333 17605828119929297234",
                  "14856354 85 17677352583047968841",
                  "14950920 106 17059220422004152634",
                  "15274700 242 17677036950676174442",
                  "15361156 5 18187371983174710974",
                  "15484559 13 16745918595284776390",
                  "18603816 31 18266446630145792074",
                  "19315092 285 17198536331686951895",
                  "20775530 9 17841705506825822494",
                  "3383291 50 18270669888556801575",
                  "4073 2 17894640240858068656",
                  "5080951 261 18117533190432052008",
                  "57527306 92 18333448730212796965",
                  "57527585 103 17241321520753701427",
                  "70251023 43 17830448737282889131"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 83055, 10, -2 },
                  { 1319, 10, -2 },
                  { 572, 10, -2 },
                  { 361, 10, -2 },
                  { 3156, 10, -2 },
                  { 12, 10, -2 },
                  { -274, 10, -2 },
                  { -84, 10, -2 },
                  { 253, 10, -2 },
                  { -663, 10, -2 },
                  { 288, 10, -2 },
                  { -485, 10, -2 },
                  { 252, 10, -2 },
                  { -162, 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 { 1800405, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4569, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              8,
              40,
              33,
              14,
              34,
              9,
              32,
              4,
              5,
              29,
              28,
              23,
              47,
              38,
              2,
              37,
              7,
              44,
              24,
              49,
              18,
              16,
              43,
              13,
              36,
              48,
              11,
              22,
              19,
              26,
              30,
              42,
              25,
              39,
              3,
              52,
              45,
              20,
              46,
              17,
              53,
              21,
              51,
              31,
              15,
              41,
              27,
              35,
              12,
              6,
              50,
              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 {
          "52",
          "1 -0.34",
          "11 0.28",
          "12 0.3",
          "13 0.27",
          "14 0.3",
          "16 -0.24",
          "17 0.71",
          "18 -0.05",
          "19 0.42",
          "2 -0.34",
          "20 0.05",
          "22 -0.14",
          "23 -0.15",
          "24 0.28",
          "26 0.41",
          "27 0.27",
          "28 0.26",
          "29 -0.15",
          "3 -0.34",
          "30 -0.15",
          "31 -0.14",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "37 -0.15",
          "38 -0.14",
          "39 -0.15",
          "4 -0.56",
          "40 -0.15",
          "41 1.16",
          "42 -0.15",
          "43 -0.15",
          "5 -0.57",
          "6 -0.68",
          "69 0.15",
          "7 -0.66",
          "70 0.15",
          "71 0.15",
          "72 0.15",
          "73 0.15",
          "74 0.15",
          "75 0.15",
          "76 0.15",
          "77 0.4",
          "78 0.15",
          "79 0.15",
          "8 -0.81",
          "80 0.15",
          "81 0.15",
          "9 0.05"
        }
      },
      {
        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 { 82, 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 {
          "10",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 6 donor",
          "1 8 cation",
          "1 9 cation",
          "5 9 16 18 21 23 rings",
          "6 20 22 29 32 34 36 rings",
          "6 21 23 30 33 35 37 rings",
          "6 31 38 39 40 42 43 rings"
        }
      }
    },
    count {
      heavy-atom 43,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}