PC-Compounds ::= {
  {
    id {
      id cid 49829401
    },
    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
      },
      element {
        s,
        s,
        o,
        o,
        o,
        o,
        n,
        n,
        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
      },
      charge {
        {
          aid 4,
          value -1
        },
        {
          aid 8,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        26,
        27,
        28,
        28,
        29,
        29,
        30
      },
      aid2 {
        17,
        19,
        4,
        5,
        6,
        18,
        14,
        15,
        10,
        11,
        16,
        9,
        13,
        17,
        12,
        31,
        32,
        14,
        33,
        34,
        15,
        35,
        36,
        18,
        37,
        38,
        19,
        23,
        39,
        40,
        41,
        42,
        20,
        21,
        22,
        43,
        44,
        28,
        25,
        45,
        26,
        46,
        27,
        47,
        29,
        48,
        25,
        26,
        27,
        49,
        50,
        52,
        30,
        51,
        30,
        53,
        54
      },
      order {
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 22,
        ltop 17,
        lbottom 47,
        right 27,
        rtop 24,
        rbottom 52,
        parity any,
        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,
          53,
          54
        },
        conformers {
          {
            x {
              { 26054, 10, -4 },
              { 32373, 10, -4 },
              { -85458, 10, -4 },
              { 31916, 10, -4 },
              { 43731, 10, -4 },
              { 19536, 10, -4 },
              { -58657, 10, -4 },
              { 30086, 10, -4 },
              { 27846, 10, -4 },
              { -64068, 10, -4 },
              { -65864, 10, -4 },
              { 25084, 10, -4 },
              { 42678, 10, -4 },
              { -79118, 10, -4 },
              { -80814, 10, -4 },
              { -45, 10, -1 },
              { 20224, 10, -4 },
              { 35767, 10, -4 },
              { 4246, 10, -3 },
              { -35755, 10, -4 },
              { -40628, 10, -4 },
              { 5862, 10, -4 },
              { 54804, 10, -4 },
              { -17764, 10, -4 },
              { -22137, 10, -4 },
              { -27009, 10, -4 },
              { -3563, 10, -4 },
              { 54328, 10, -4 },
              { 66667, 10, -4 },
              { 66419, 10, -4 },
              { 19537, 10, -4 },
              { 36317, 10, -4 },
              { -59439, 10, -4 },
              { -62104, 10, -4 },
              { -6396, 10, -3 },
              { -62522, 10, -4 },
              { 15434, 10, -4 },
              { 23856, 10, -4 },
              { -83371, 10, -4 },
              { -8144, 10, -3 },
              { -83145, 10, -4 },
              { -86321, 10, -4 },
              { 36629, 10, -4 },
              { 45505, 10, -4 },
              { -38796, 10, -4 },
              { -47688, 10, -4 },
              { 2979, 10, -4 },
              { 55462, 10, -4 },
              { -15315, 10, -4 },
              { -23792, 10, -4 },
              { 5422, 10, -3 },
              { -664, 10, -4 },
              { 76198, 10, -4 },
              { 75771, 10, -4 }
            },
            y {
              { -25542, 10, -4 },
              { 37775, 10, -4 },
              { 6209, 10, -4 },
              { 46518, 10, -4 },
              { 4004, 10, -3 },
              { 35822, 10, -4 },
              { -1706, 10, -4 },
              { -7062, 10, -4 },
              { 3767, 10, -4 },
              { 1251, 10, -4 },
              { 4496, 10, -4 },
              { 17299, 10, -4 },
              { -11633, 10, -4 },
              { -1195, 10, -4 },
              { 1869, 10, -4 },
              { -4295, 10, -4 },
              { -13267, 10, -4 },
              { 21914, 10, -4 },
              { -2207, 10, -3 },
              { 1603, 10, -4 },
              { -12776, 10, -4 },
              { -10373, 10, -4 },
              { -6758, 10, -4 },
              { -9463, 10, -4 },
              { -982, 10, -4 },
              { -15359, 10, -4 },
              { -12157, 10, -4 },
              { -28055, 10, -4 },
              { -12697, 10, -4 },
              { -23173, 10, -4 },
              { 1217, 10, -4 },
              { 4829, 10, -4 },
              { -5064, 10, -4 },
              { 11764, 10, -4 },
              { 15299, 10, -4 },
              { 681, 10, -4 },
              { 16824, 10, -4 },
              { 24787, 10, -4 },
              { 2094, 10, -4 },
              { -1185, 10, -3 },
              { -8768, 10, -4 },
              { 7439, 10, -4 },
              { 14932, 10, -4 },
              { 22598, 10, -4 },
              { 8405, 10, -4 },
              { -17574, 10, -4 },
              { -6704, 10, -4 },
              { 1413, 10, -4 },
              { 4056, 10, -4 },
              { -22031, 10, -4 },
              { -3621, 10, -3 },
              { -15935, 10, -4 },
              { -9085, 10, -4 },
              { -27631, 10, -4 }
            },
            z {
              { -8318, 10, -4 },
              { -5943, 10, -4 },
              { 3361, 10, -4 },
              { 5774, 10, -4 },
              { -14878, 10, -4 },
              { -12675, 10, -4 },
              { 371, 10, -4 },
              { 8153, 10, -4 },
              { 17501, 10, -4 },
              { 13683, 10, -4 },
              { -1083, 10, -3 },
              { 10819, 10, -4 },
              { 4983, 10, -4 },
              { 13786, 10, -4 },
              { -9421, 10, -4 },
              { -1188, 10, -4 },
              { 2055, 10, -4 },
              { 974, 10, -4 },
              { -4183, 10, -4 },
              { 7433, 10, -4 },
              { -11363, 10, -4 },
              { 3642, 10, -4 },
              { 10064, 10, -4 },
              { -4296, 10, -4 },
              { 5878, 10, -4 },
              { -12916, 10, -4 },
              { -5916, 10, -4 },
              { -864, 10, -3 },
              { 5646, 10, -4 },
              { -3555, 10, -4 },
              { 24185, 10, -4 },
              { 24344, 10, -4 },
              { 21357, 10, -4 },
              { 16122, 10, -4 },
              { -10634, 10, -4 },
              { -20539, 10, -4 },
              { 5641, 10, -4 },
              { 18738, 10, -4 },
              { 2332, 10, -3 },
              { 12616, 10, -4 },
              { -10731, 10, -4 },
              { -17066, 10, -4 },
              { -7414, 10, -4 },
              { 5933, 10, -4 },
              { 15338, 10, -4 },
              { -18092, 10, -4 },
              { 13425, 10, -4 },
              { 17162, 10, -4 },
              { 12661, 10, -4 },
              { -20878, 10, -4 },
              { -15799, 10, -4 },
              { -15694, 10, -4 },
              { 9419, 10, -4 },
              { -6849, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "02F8561900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 906963, 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 { 50886, 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 {
                  "10050765 1 18264772249772210223",
                  "10162869 55 18201144521537949927",
                  "10299344 5 16988839450350521843",
                  "10483366 6 18264502827312392452",
                  "10554248 39 18271232903092988413",
                  "10763959 59 18338792321651711637",
                  "10937287 8 17617657000890858820",
                  "11578080 2 16951988347830601546",
                  "12107698 1 18409728422318931505",
                  "12166972 35 18272651216525053816",
                  "14170010 4 18273210885677524098",
                  "14251764 18 17132109118163495307",
                  "15183329 4 16773802515334661849",
                  "15328684 2 13840533022669047613",
                  "15348495 7 18187650245347559947",
                  "15419008 47 17894908490992386429",
                  "15439362 3 18265332992534246164",
                  "15840311 113 17704067409395564202",
                  "19301679 30 17975404725738042978",
                  "19309040 13 18123754420137042956",
                  "23559900 14 18201708574670504531",
                  "24771293 8 18128799993978204002",
                  "249057 25 17846788395025911985",
                  "249057 3 18343863307601800615",
                  "3004659 81 18131343090462585187",
                  "3103668 31 18047187458731923692",
                  "3178227 256 18408042892442527058",
                  "335352 9 17847056675167230783",
                  "3411729 13 18041842951636429364",
                  "397830 11 18041851735329593435",
                  "4073 2 18271802453821319119",
                  "4403749 210 10086192355577822462",
                  "46194498 28 18334292067883037972",
                  "4625314 4 18410007750809188575",
                  "54076057 255 18186527613936768118",
                  "57359948 33 12895081703832268595",
                  "57724786 102 18335979873770752437",
                  "58902169 19 18130780162068234367",
                  "6609424 69 17821996601941684348",
                  "68570916 9 18270400620262651223",
                  "9962374 69 18341321262888969975"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 59165, 10, -2 },
                  { 2225, 10, -2 },
                  { 409, 10, -2 },
                  { 137, 10, -2 },
                  { 4075, 10, -2 },
                  { 663, 10, -2 },
                  { -7, 10, -2 },
                  { -38, 10, -1 },
                  { -168, 10, -2 },
                  { -1068, 10, -2 },
                  { 182, 10, -2 },
                  { 5, 10, -1 },
                  { 34, 10, -2 },
                  { -73, 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 { 1246826, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3341, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              15,
              2,
              14,
              12,
              17,
              20,
              5,
              11,
              18,
              19,
              13,
              16,
              21,
              8,
              4,
              7,
              9,
              10,
              3,
              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 {
          "39",
          "1 -0.08",
          "10 0.37",
          "11 0.37",
          "13 0.33",
          "14 0.28",
          "15 0.28",
          "16 0.1",
          "17 0.33",
          "18 0.11",
          "19 0.04",
          "2 1.34",
          "20 -0.15",
          "21 -0.15",
          "22 -0.11",
          "23 -0.15",
          "24 0.03",
          "25 -0.15",
          "26 -0.15",
          "27 -0.18",
          "28 -0.15",
          "29 -0.15",
          "3 -0.56",
          "30 -0.15",
          "4 -0.82",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.82",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "6 -0.82",
          "7 -0.84",
          "8 -0.18",
          "9 0.51"
        }
      },
      {
        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 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 cation",
          "4 2 4 5 6 anion",
          "5 1 8 13 17 19 rings",
          "6 13 19 23 28 29 30 rings",
          "6 16 20 21 24 25 26 rings",
          "6 3 7 10 11 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}