PC-Compounds ::= {
  {
    id {
      id cid 42614123
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        23,
        25,
        25
      },
      aid2 {
        25,
        47,
        17,
        18,
        18,
        20,
        15,
        35,
        16,
        36,
        19,
        41,
        21,
        24,
        46,
        24,
        26,
        48,
        26,
        14,
        21,
        32,
        22,
        44,
        45,
        15,
        18,
        27,
        16,
        28,
        17,
        29,
        19,
        30,
        31,
        33,
        34,
        23,
        24,
        37,
        22,
        25,
        38,
        26,
        39,
        40,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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,
        single
      }
    },
    stereo {
      tetrahedral {
        center 14,
        above 12,
        top 18,
        bottom 15,
        below 27,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 4,
        top 16,
        bottom 14,
        below 28,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 5,
        top 15,
        bottom 17,
        below 29,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 2,
        top 16,
        bottom 19,
        below 30,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 2,
        top 14,
        bottom 3,
        below 31,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 3,
        top 23,
        bottom 24,
        below 37,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 22,
        above 13,
        top 25,
        bottom 21,
        below 38,
        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
        },
        conformers {
          {
            x {
              { -47736, 10, -4 },
              { 19724, 10, -4 },
              { 9201, 10, -4 },
              { -2893, 10, -4 },
              { 2563, 10, -3 },
              { 47007, 10, -4 },
              { -25149, 10, -4 },
              { 23643, 10, -4 },
              { 24963, 10, -4 },
              { -16979, 10, -4 },
              { -7393, 10, -4 },
              { -1453, 10, -3 },
              { -39647, 10, -4 },
              { -1819, 10, -4 },
              { 5051, 10, -4 },
              { 18927, 10, -4 },
              { 2705, 10, -3 },
              { 7313, 10, -4 },
              { 40189, 10, -4 },
              { 1114, 10, -3 },
              { -25277, 10, -4 },
              { -3746, 10, -3 },
              { -2452, 10, -4 },
              { 20501, 10, -4 },
              { -50031, 10, -4 },
              { -8974, 10, -4 },
              { -3801, 10, -4 },
              { 5731, 10, -4 },
              { 17868, 10, -4 },
              { 29499, 10, -4 },
              { 2473, 10, -4 },
              { -15266, 10, -4 },
              { 38339, 10, -4 },
              { 46568, 10, -4 },
              { -3668, 10, -4 },
              { 26936, 10, -4 },
              { 16065, 10, -4 },
              { -35482, 10, -4 },
              { -1162, 10, -4 },
              { -9344, 10, -4 },
              { 5531, 10, -3 },
              { -52546, 10, -4 },
              { -58617, 10, -4 },
              { -31821, 10, -4 },
              { -47884, 10, -4 },
              { 29764, 10, -4 },
              { -59946, 10, -4 },
              { -21324, 10, -4 }
            },
            y {
              { 25862, 10, -4 },
              { 9273, 10, -4 },
              { -713, 10, -3 },
              { 32744, 10, -4 },
              { 31173, 10, -4 },
              { 947, 10, -3 },
              { 11312, 10, -4 },
              { -39735, 10, -4 },
              { -24604, 10, -4 },
              { -40034, 10, -4 },
              { -22684, 10, -4 },
              { 8699, 10, -4 },
              { -11277, 10, -4 },
              { 14256, 10, -4 },
              { 21466, 10, -4 },
              { 26403, 10, -4 },
              { 15206, 10, -4 },
              { 3464, 10, -4 },
              { 20339, 10, -4 },
              { -19556, 10, -4 },
              { 7692, 10, -4 },
              { 1197, 10, -4 },
              { -26361, 10, -4 },
              { -27952, 10, -4 },
              { 9874, 10, -4 },
              { -29098, 10, -4 },
              { 21694, 10, -4 },
              { 15019, 10, -4 },
              { 34896, 10, -4 },
              { 7363, 10, -4 },
              { -337, 10, -4 },
              { 4818, 10, -4 },
              { 27813, 10, -4 },
              { 24691, 10, -4 },
              { 38593, 10, -4 },
              { 23642, 10, -4 },
              { -18129, 10, -4 },
              { -1261, 10, -4 },
              { -35869, 10, -4 },
              { -20121, 10, -4 },
              { 12957, 10, -4 },
              { 12006, 10, -4 },
              { 4819, 10, -4 },
              { -17605, 10, -4 },
              { -1602, 10, -3 },
              { -45094, 10, -4 },
              { 30734, 10, -4 },
              { -4209, 10, -3 }
            },
            z {
              { -6803, 10, -4 },
              { 1243, 10, -3 },
              { -1009, 10, -4 },
              { -12902, 10, -4 },
              { -16598, 10, -4 },
              { 13469, 10, -4 },
              { 18871, 10, -4 },
              { 3085, 10, -4 },
              { -13784, 10, -4 },
              { -5344, 10, -4 },
              { -16514, 10, -4 },
              { -1586, 10, -4 },
              { 7965, 10, -4 },
              { 2455, 10, -4 },
              { -9171, 10, -4 },
              { -4957, 10, -4 },
              { 1655, 10, -4 },
              { 8353, 10, -4 },
              { 7485, 10, -4 },
              { 5569, 10, -4 },
              { 7121, 10, -4 },
              { 605, 10, -4 },
              { 7115, 10, -4 },
              { -2889, 10, -4 },
              { 1616, 10, -4 },
              { -6237, 10, -4 },
              { 10298, 10, -4 },
              { -18016, 10, -4 },
              { 1902, 10, -4 },
              { -5631, 10, -4 },
              { 17442, 10, -4 },
              { -10943, 10, -4 },
              { 15273, 10, -4 },
              { -267, 10, -4 },
              { -5173, 10, -4 },
              { -2261, 10, -3 },
              { 15276, 10, -4 },
              { -9893, 10, -4 },
              { 12416, 10, -4 },
              { 12885, 10, -4 },
              { 17135, 10, -4 },
              { 12067, 10, -4 },
              { -2933, 10, -4 },
              { 638, 10, -3 },
              { 4279, 10, -4 },
              { -2395, 10, -4 },
              { -4153, 10, -4 },
              { -13895, 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 "028A3D6B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 480172, 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 { 96612, 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 {
                  "104564 63 17690849277410350579",
                  "12422481 6 18267562690213904074",
                  "12553582 1 17834130645072980187",
                  "12788726 201 17548708829360777164",
                  "13140716 1 18267575983063656248",
                  "133893 2 18123499144518703865",
                  "13836976 161 18335979874066222853",
                  "16752209 62 17836368524918523978",
                  "17138139 8 17556263445665785215",
                  "17492 54 18192456094291694534",
                  "20645477 70 18339637816418960385",
                  "22182313 1 18045769109790067564",
                  "23419403 2 17680412369304720903",
                  "23558518 356 17829603216919507432",
                  "23559900 14 18194957453528403057",
                  "25147074 1 17682388506040444808",
                  "2748010 2 18047179753365129436",
                  "352729 6 18122075461375308705",
                  "59755656 215 18339077078068007660",
                  "6438718 38 17482851347180086103",
                  "6443956 14 18124878949986390041",
                  "7164475 11 17762052542281325028",
                  "81228 2 17044025351770884769",
                  "9709674 26 18334297544430226385"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 47026, 10, -2 },
                  { 756, 10, -2 },
                  { 521, 10, -2 },
                  { 132, 10, -2 },
                  { 649, 10, -2 },
                  { 34, 10, -1 },
                  { -7, 10, -2 },
                  { -432, 10, -2 },
                  { 131, 10, -2 },
                  { -28, 10, -1 },
                  { -186, 10, -2 },
                  { -26, 10, -2 },
                  { -31, 10, -2 },
                  { 46, 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 { 939037, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 278, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              18,
              22,
              8,
              17,
              13,
              21,
              15,
              3,
              10,
              20,
              16,
              14,
              5,
              12,
              9,
              11,
              2,
              4,
              6,
              19,
              7
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "35",
          "1 -0.41",
          "10 -0.65",
          "11 -0.57",
          "12 -0.73",
          "13 -0.99",
          "14 0.3",
          "15 0.28",
          "16 0.28",
          "17 0.28",
          "18 0.56",
          "19 0.28",
          "2 -0.56",
          "20 0.34",
          "21 0.57",
          "22 0.33",
          "23 0.06",
          "24 0.66",
          "25 0.23",
          "26 0.66",
          "3 -0.56",
          "32 0.37",
          "35 0.4",
          "36 0.4",
          "4 -0.68",
          "41 0.4",
          "44 0.36",
          "45 0.36",
          "46 0.5",
          "47 0.18",
          "48 0.5",
          "5 -0.68",
          "6 -0.68",
          "7 -0.57",
          "8 -0.65",
          "9 -0.57"
        }
      },
      {
        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 { 112, 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 {
          "19",
          "1 10 acceptor",
          "1 11 acceptor",
          "1 12 donor",
          "1 13 cation",
          "1 13 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "3 10 11 26 anion",
          "3 8 9 24 anion",
          "6 2 14 15 16 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 7,
      atom-chiral-def 7,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}