PC-Compounds ::= {
  {
    id {
      id cid 40469522
    },
    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
      },
      element {
        p,
        f,
        o,
        o,
        o,
        o,
        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,
        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,
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        8,
        9,
        11,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31
      },
      aid2 {
        6,
        8,
        9,
        10,
        14,
        15,
        54,
        19,
        56,
        25,
        30,
        32,
        61,
        62,
        12,
        15,
        17,
        22,
        13,
        16,
        33,
        14,
        21,
        34,
        19,
        20,
        18,
        25,
        18,
        35,
        36,
        19,
        37,
        38,
        26,
        39,
        40,
        24,
        27,
        28,
        23,
        41,
        42,
        43,
        44,
        45,
        24,
        46,
        47,
        29,
        30,
        48,
        49,
        50,
        51,
        52,
        53,
        31,
        55,
        32,
        57,
        58,
        59,
        32,
        60
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 12,
        top 15,
        bottom 17,
        below 22,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 11,
        top 13,
        bottom 16,
        below 33,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 12,
        top 21,
        bottom 14,
        below 34,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 2,
        top 13,
        bottom 19,
        below 20,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 3,
        top 11,
        bottom 18,
        below 25,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 15,
        top 16,
        bottom 26,
        below 39,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 4,
        top 17,
        bottom 14,
        below 40,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 14,
        top 24,
        bottom 27,
        below 28,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { 63164, 10, -4 },
              { -26032, 10, -4 },
              { 22559, 10, -4 },
              { -9024, 10, -4 },
              { 36848, 10, -4 },
              { 53064, 10, -4 },
              { -73043, 10, -4 },
              { 53684, 10, -4 },
              { 65912, 10, -4 },
              { 75485, 10, -4 },
              { 7664, 10, -4 },
              { -4199, 10, -4 },
              { -15004, 10, -4 },
              { -20402, 10, -4 },
              { 20305, 10, -4 },
              { 2259, 10, -4 },
              { 5287, 10, -4 },
              { 16782, 10, -4 },
              { -8624, 10, -4 },
              { -32598, 10, -4 },
              { -26365, 10, -4 },
              { 8935, 10, -4 },
              { -37061, 10, -4 },
              { -4263, 10, -3 },
              { 33168, 10, -4 },
              { 25493, 10, -4 },
              { -29126, 10, -4 },
              { -39081, 10, -4 },
              { -55552, 10, -4 },
              { 41213, 10, -4 },
              { -51928, 10, -4 },
              { -61153, 10, -4 },
              { -8851, 10, -4 },
              { -10107, 10, -4 },
              { -286, 10, -3 },
              { 1786, 10, -4 },
              { 6218, 10, -4 },
              { 1298, 10, -3 },
              { 17121, 10, -4 },
              { -9677, 10, -4 },
              { -22462, 10, -4 },
              { -31085, 10, -4 },
              { 1153, 10, -3 },
              { -434, 10, -4 },
              { 1656, 10, -3 },
              { -32994, 10, -4 },
              { -44893, 10, -4 },
              { 25061, 10, -4 },
              { 22162, 10, -4 },
              { 35954, 10, -4 },
              { -23414, 10, -4 },
              { -38261, 10, -4 },
              { -23502, 10, -4 },
              { 23545, 10, -4 },
              { -32881, 10, -4 },
              { -1814, 10, -4 },
              { -62333, 10, -4 },
              { 35216, 10, -4 },
              { 441, 10, -2 },
              { -55884, 10, -4 },
              { 57757, 10, -4 },
              { 72558, 10, -4 }
            },
            y {
              { 16441, 10, -4 },
              { 7729, 10, -4 },
              { -12057, 10, -4 },
              { 22207, 10, -4 },
              { -12084, 10, -4 },
              { 5702, 10, -4 },
              { 12251, 10, -4 },
              { 29165, 10, -4 },
              { 10167, 10, -4 },
              { 19437, 10, -4 },
              { -419, 10, -3 },
              { -14393, 10, -4 },
              { -10022, 10, -4 },
              { 4448, 10, -4 },
              { -12432, 10, -4 },
              { -27925, 10, -4 },
              { 828, 10, -3 },
              { -26821, 10, -4 },
              { 14603, 10, -4 },
              { 5642, 10, -4 },
              { -20287, 10, -4 },
              { 64, 10, -4 },
              { -19459, 10, -4 },
              { -5474, 10, -4 },
              { -7813, 10, -4 },
              { -37704, 10, -4 },
              { 4178, 10, -4 },
              { 1939, 10, -3 },
              { -3305, 10, -4 },
              { 23, 10, -2 },
              { 21615, 10, -4 },
              { 10347, 10, -4 },
              { -15783, 10, -4 },
              { -9834, 10, -4 },
              { -36263, 10, -4 },
              { -29706, 10, -4 },
              { 5734, 10, -4 },
              { 15797, 10, -4 },
              { -28, 10, -1 },
              { 21981, 10, -4 },
              { -30506, 10, -4 },
              { -185, 10, -2 },
              { -8378, 10, -4 },
              { 4084, 10, -4 },
              { 7819, 10, -4 },
              { -2223, 10, -3 },
              { -26811, 10, -4 },
              { -37607, 10, -4 },
              { -47591, 10, -4 },
              { -36509, 10, -4 },
              { -4843, 10, -4 },
              { 3596, 10, -4 },
              { 12668, 10, -4 },
              { -2904, 10, -4 },
              { 28154, 10, -4 },
              { 2872, 10, -3 },
              { -11448, 10, -4 },
              { 11296, 10, -4 },
              { -2065, 10, -4 },
              { 31679, 10, -4 },
              { 3737, 10, -3 },
              { 14431, 10, -4 }
            },
            z {
              { -2125, 10, -4 },
              { -17512, 10, -4 },
              { -1468, 10, -3 },
              { 834, 10, -3 },
              { 16568, 10, -4 },
              { 4628, 10, -4 },
              { -4055, 10, -4 },
              { -5248, 10, -4 },
              { -16773, 10, -4 },
              { 5902, 10, -4 },
              { 3702, 10, -4 },
              { 2509, 10, -4 },
              { -7613, 10, -4 },
              { -5126, 10, -4 },
              { -629, 10, -4 },
              { -1143, 10, -4 },
              { -5187, 10, -4 },
              { 3448, 10, -4 },
              { -3619, 10, -4 },
              { 4939, 10, -4 },
              { -9409, 10, -4 },
              { 18566, 10, -4 },
              { 1342, 10, -4 },
              { 1647, 10, -4 },
              { 5634, 10, -4 },
              { -2748, 10, -4 },
              { 19918, 10, -4 },
              { 3472, 10, -4 },
              { -1271, 10, -4 },
              { -2252, 10, -4 },
              { 516, 10, -4 },
              { -1738, 10, -4 },
              { 12312, 10, -4 },
              { -17474, 10, -4 },
              { 3787, 10, -4 },
              { -1196, 10, -3 },
              { -15797, 10, -4 },
              { -3082, 10, -4 },
              { 14356, 10, -4 },
              { -11683, 10, -4 },
              { -9882, 10, -4 },
              { -19176, 10, -4 },
              { 25041, 10, -4 },
              { 22477, 10, -4 },
              { 19875, 10, -4 },
              { 11121, 10, -4 },
              { -879, 10, -4 },
              { -13688, 10, -4 },
              { 589, 10, -4 },
              { 242, 10, -4 },
              { 22121, 10, -4 },
              { 26001, 10, -4 },
              { 23894, 10, -4 },
              { -17719, 10, -4 },
              { 5165, 10, -4 },
              { 8007, 10, -4 },
              { -36, 10, -2 },
              { -374, 10, -3 },
              { -11844, 10, -4 },
              { -207, 10, -4 },
              { -8755, 10, -4 },
              { -22592, 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 "0269841200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 791325, 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 { 71204, 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 {
                  "10 15 18186803582290807313",
                  "10366900 7 17060333003433798763",
                  "10835480 77 18261949644747225037",
                  "10906281 52 18187656811766856234",
                  "11578080 2 17532634768295499813",
                  "12011746 2 17703787007828465361",
                  "12236239 1 18187081754137019235",
                  "12390115 104 18343312469692926682",
                  "12788726 201 17202485502865933457",
                  "13140716 1 18340473556360672275",
                  "13224815 77 18335699378099572979",
                  "13631057 29 18200873015001173263",
                  "13782708 43 11959717270942730165",
                  "14790565 3 18338801225082057748",
                  "14840074 17 17822013150914645436",
                  "15183329 4 12463577292128545836",
                  "15196674 1 18268709407953843115",
                  "15840311 113 18333452019081267972",
                  "17349148 13 11747227835374883571",
                  "17980427 23 17530970236687674286",
                  "1813 80 17096378250235502855",
                  "18608769 82 18337958999861185355",
                  "20511986 3 18041268903307692645",
                  "20642791 178 18042977647245754957",
                  "21033648 29 18270389633662267008",
                  "21756936 100 18270954760931862094",
                  "23559900 14 18198340641964154822",
                  "23569943 247 11095893648683019037",
                  "3411729 13 18408602526881473650",
                  "34797466 226 18130795525229308365",
                  "34934 24 18411978044800715671",
                  "350125 39 18411416245887772225",
                  "4073 2 18261116258009495075",
                  "4325135 7 18333730225973156620",
                  "5104073 3 18262243192802840339",
                  "5486654 2 18412827997126566388",
                  "6328613 192 18413107247595431241",
                  "7808743 9 18411978100455883946"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 60817, 10, -2 },
                  { 153, 10, -1 },
                  { 316, 10, -2 },
                  { 125, 10, -2 },
                  { 938, 10, -2 },
                  { 143, 10, -2 },
                  { -24, 10, -2 },
                  { -1216, 10, -2 },
                  { 169, 10, -2 },
                  { 231, 10, -2 },
                  { 26, 10, -2 },
                  { 38, 10, -2 },
                  { -7, 10, -2 },
                  { -61, 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 { 1295324, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3432, 10, -1 }
              }
            }
          }
        },
        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,
              55,
              32,
              15,
              57,
              27,
              52,
              53,
              28,
              30,
              12,
              8,
              20,
              31,
              2,
              13,
              21,
              14,
              23,
              4,
              41,
              29,
              25,
              3,
              35,
              46,
              11,
              42,
              47,
              48,
              40,
              43,
              26,
              51,
              54,
              58,
              39,
              45,
              7,
              37,
              5,
              22,
              44,
              49,
              16,
              50,
              34,
              56,
              9,
              38,
              24,
              36,
              19,
              17,
              18,
              10,
              33,
              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 {
          "29",
          "1 1.51",
          "10 -0.7",
          "14 0.34",
          "15 0.34",
          "19 0.28",
          "2 -0.34",
          "20 0.28",
          "23 0.14",
          "24 -0.28",
          "25 0.45",
          "28 -0.29",
          "29 -0.14",
          "3 -0.68",
          "30 0.34",
          "31 -0.14",
          "32 0.54",
          "4 -0.68",
          "5 -0.57",
          "54 0.4",
          "55 0.15",
          "56 0.4",
          "57 0.15",
          "6 -0.55",
          "60 0.15",
          "61 0.5",
          "62 0.5",
          "7 -0.57",
          "8 -0.77",
          "9 -0.77"
        }
      },
      {
        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 { 54, 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 {
          "14",
          "1 10 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "4 1 8 9 10 anion",
          "5 11 12 15 16 18 rings",
          "6 11 12 13 14 17 19 rings",
          "6 13 14 20 21 23 24 rings",
          "6 20 24 28 29 31 32 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      atom-chiral 8,
      atom-chiral-def 8,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 6
    }
  }
}