PC-Compounds ::= {
  {
    id {
      id cid 69782635
    },
    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 {
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        17,
        17,
        18,
        18,
        20,
        20,
        21,
        21,
        22,
        24,
        24,
        24,
        25,
        25,
        25
      },
      aid2 {
        22,
        24,
        23,
        25,
        10,
        13,
        16,
        8,
        14,
        31,
        16,
        17,
        16,
        19,
        19,
        41,
        42,
        9,
        10,
        26,
        11,
        27,
        28,
        15,
        12,
        29,
        30,
        15,
        32,
        33,
        14,
        34,
        35,
        36,
        37,
        38,
        18,
        20,
        19,
        21,
        22,
        39,
        23,
        40,
        23,
        43,
        44,
        45,
        46,
        47,
        48
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 4,
        top 9,
        bottom 10,
        below 26,
        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
        },
        conformers {
          {
            x {
              { -41626, 10, -4 },
              { -5396, 10, -3 },
              { 22196, 10, -4 },
              { 5031, 10, -3 },
              { 1083, 10, -4 },
              { 3091, 10, -4 },
              { -16032, 10, -4 },
              { 43348, 10, -4 },
              { 52803, 10, -4 },
              { 2956, 10, -3 },
              { 45747, 10, -4 },
              { 33445, 10, -4 },
              { 29051, 10, -4 },
              { 41822, 10, -4 },
              { 25551, 10, -4 },
              { 8048, 10, -4 },
              { -12295, 10, -4 },
              { -18658, 10, -4 },
              { -10328, 10, -4 },
              { -20304, 10, -4 },
              { -32654, 10, -4 },
              { -34227, 10, -4 },
              { -40412, 10, -4 },
              { -44341, 10, -4 },
              { -61218, 10, -4 },
              { 41708, 10, -4 },
              { 56235, 10, -4 },
              { 61744, 10, -4 },
              { 52584, 10, -4 },
              { 42764, 10, -4 },
              { 58957, 10, -4 },
              { 36531, 10, -4 },
              { 26976, 10, -4 },
              { 22734, 10, -4 },
              { 31395, 10, -4 },
              { 39414, 10, -4 },
              { 47306, 10, -4 },
              { 16085, 10, -4 },
              { -15631, 10, -4 },
              { -37746, 10, -4 },
              { -24834, 10, -4 },
              { -944, 10, -3 },
              { -50365, 10, -4 },
              { -4999, 10, -3 },
              { -35018, 10, -4 },
              { -71872, 10, -4 },
              { -59537, 10, -4 },
              { -58302, 10, -4 }
            },
            y {
              { -22575, 10, -4 },
              { 807, 10, -4 },
              { 8371, 10, -4 },
              { 9244, 10, -4 },
              { -1893, 10, -4 },
              { 20951, 10, -4 },
              { 33535, 10, -4 },
              { -369, 10, -3 },
              { -14322, 10, -4 },
              { -3493, 10, -4 },
              { -27789, 10, -4 },
              { -26845, 10, -4 },
              { 21287, 10, -4 },
              { 197, 10, -2 },
              { -14223, 10, -4 },
              { 9204, 10, -4 },
              { -1166, 10, -4 },
              { 10589, 10, -4 },
              { 21334, 10, -4 },
              { -12135, 10, -4 },
              { 11234, 10, -4 },
              { -11575, 10, -4 },
              { 121, 10, -4 },
              { -31783, 10, -4 },
              { 5113, 10, -4 },
              { -6254, 10, -4 },
              { -11367, 10, -4 },
              { -15297, 10, -4 },
              { -35423, 10, -4 },
              { -31007, 10, -4 },
              { 8655, 10, -4 },
              { -27386, 10, -4 },
              { -35493, 10, -4 },
              { 28524, 10, -4 },
              { 25516, 10, -4 },
              { 1742, 10, -3 },
              { 29184, 10, -4 },
              { -14043, 10, -4 },
              { -21377, 10, -4 },
              { 20209, 10, -4 },
              { 36483, 10, -4 },
              { 40889, 10, -4 },
              { -39957, 10, -4 },
              { -26911, 10, -4 },
              { -35933, 10, -4 },
              { 5073, 10, -4 },
              { -1711, 10, -4 },
              { 15289, 10, -4 }
            },
            z {
              { -6709, 10, -4 },
              { 1832, 10, -4 },
              { -787, 10, -4 },
              { -5204, 10, -4 },
              { -2739, 10, -4 },
              { 4666, 10, -4 },
              { 10104, 10, -4 },
              { -5684, 10, -4 },
              { 182, 10, -4 },
              { 939, 10, -4 },
              { 1032, 10, -4 },
              { 9988, 10, -4 },
              { -2629, 10, -4 },
              { -10823, 10, -4 },
              { 8111, 10, -4 },
              { 456, 10, -4 },
              { -1603, 10, -4 },
              { 2704, 10, -4 },
              { 5692, 10, -4 },
              { -4687, 10, -4 },
              { 3854, 10, -4 },
              { -3569, 10, -4 },
              { 706, 10, -4 },
              { 3841, 10, -4 },
              { -9673, 10, -4 },
              { -16258, 10, -4 },
              { 1019, 10, -3 },
              { -6104, 10, -4 },
              { 4911, 10, -4 },
              { -9027, 10, -4 },
              { -10579, 10, -4 },
              { 20499, 10, -4 },
              { 8123, 10, -4 },
              { -7941, 10, -4 },
              { 7227, 10, -4 },
              { -21283, 10, -4 },
              { -10803, 10, -4 },
              { 13441, 10, -4 },
              { -8058, 10, -4 },
              { 7256, 10, -4 },
              { 6068, 10, -4 },
              { 12386, 10, -4 },
              { -214, 10, -4 },
              { 1185, 10, -3 },
              { 7801, 10, -4 },
              { -7213, 10, -4 },
              { -18064, 10, -4 },
              { -12455, 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 "0428CC6B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 964779, 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 { 50805, 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 {
                  "10616163 171 18341897350978434182",
                  "10906281 52 18130520630691082077",
                  "11045515 52 18187082858165862397",
                  "11135609 187 18116157864679624524",
                  "11796584 16 18273220810893154215",
                  "12107183 9 17906173945148484968",
                  "12236239 1 18408325475594061501",
                  "12553582 1 18128526253151325655",
                  "12760667 363 18271802376732466575",
                  "12788726 201 18202290160528903089",
                  "13009979 54 18056480544041838226",
                  "13140716 1 18343302565703966659",
                  "13167823 11 18410856572598843446",
                  "13533116 47 18411136918246951560",
                  "13862211 1 18273209782012924999",
                  "14341114 176 18410859828305392470",
                  "14790565 3 18194968440218315473",
                  "15099037 8 18338235960204470184",
                  "15183329 4 18336819802635127093",
                  "15196674 1 18410856602737421999",
                  "15250474 111 18411137996178397330",
                  "15537594 2 18339935903849215099",
                  "17349148 13 17917988348213486453",
                  "17492 89 18411984624675172198",
                  "17857418 61 18411978040194271562",
                  "18222031 100 17418370324650050053",
                  "20281475 54 18411697698956902385",
                  "20645477 70 18333449820564440078",
                  "21267235 1 18411427180431363715",
                  "22950370 63 18340209682344699603",
                  "235170 7 17168692141519115879",
                  "23522609 53 18127721338264218353",
                  "23559900 14 18411129255740381185",
                  "23598288 3 18201149962512369389",
                  "23622692 118 18339922594014628960",
                  "25147074 1 18269567064918974817",
                  "25222932 49 18054510476080722398",
                  "3004659 81 18333728005343033342",
                  "312423 11 18337966592793307808",
                  "314194 84 18196373843247727527",
                  "335352 9 18413386519733681389",
                  "3411729 13 16844428605299945480",
                  "350125 39 18338518521491661760",
                  "4073 2 18042128811236477786",
                  "46194498 28 17312824900495850220",
                  "463206 1 18194683906481357678",
                  "474 4 17968669319205569844",
                  "5104073 3 18272654575279013923",
                  "67856867 119 18408881863317768792",
                  "7164475 11 18409728431088603780",
                  "9709674 26 18261398870630176066"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 47784, 10, -2 },
                  { 1286, 10, -2 },
                  { 34, 10, -1 },
                  { 88, 10, -2 },
                  { 325, 10, -2 },
                  { 69, 10, -2 },
                  { 0, 10, 0 },
                  { 535, 10, -2 },
                  { -236, 10, -2 },
                  { -57, 10, -2 },
                  { 69, 10, -2 },
                  { -2, 10, -2 },
                  { -11, 10, -2 },
                  { -134, 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 { 1036628, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 259, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              5,
              9,
              4,
              7,
              6,
              2,
              3,
              8
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "28",
          "1 -0.36",
          "10 -0.04",
          "12 0.14",
          "13 0.37",
          "14 0.27",
          "15 -0.29",
          "16 0.72",
          "17 0.31",
          "19 0.41",
          "2 -0.36",
          "20 -0.15",
          "21 -0.15",
          "22 0.08",
          "23 0.08",
          "24 0.28",
          "25 0.28",
          "3 -0.57",
          "31 0.36",
          "38 0.15",
          "39 0.15",
          "4 -0.9",
          "40 0.15",
          "41 0.4",
          "42 0.4",
          "5 -0.62",
          "6 -0.62",
          "7 -0.9",
          "8 0.41"
        }
      },
      {
        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 { 44, 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 1 acceptor",
          "1 2 acceptor",
          "1 4 cation",
          "1 4 donor",
          "1 7 donor",
          "4 3 5 6 16 cation",
          "6 17 18 20 21 22 23 rings",
          "6 3 4 8 10 13 14 rings",
          "6 5 6 16 17 18 19 rings",
          "6 8 9 10 11 12 15 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}