PC-Compounds ::= {
  {
    id {
      id cid 70594638
    },
    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
      },
      element {
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17
      },
      aid2 {
        12,
        37,
        12,
        4,
        5,
        18,
        19,
        6,
        20,
        21,
        7,
        22,
        23,
        8,
        9,
        10,
        24,
        25,
        11,
        12,
        26,
        27,
        28,
        29,
        30,
        31,
        13,
        14,
        15,
        32,
        16,
        33,
        17,
        34,
        17,
        35,
        36
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 6,
        ltop 4,
        lbottom 9,
        right 8,
        rtop 11,
        rbottom 12,
        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
        },
        conformers {
          {
            x {
              { 8722, 10, -4 },
              { -8019, 10, -4 },
              { -27196, 10, -4 },
              { -17563, 10, -4 },
              { -41802, 10, -4 },
              { -296, 10, -3 },
              { -50987, 10, -4 },
              { 5759, 10, -4 },
              { 685, 10, -4 },
              { -65446, 10, -4 },
              { 19743, 10, -4 },
              { 1134, 10, -4 },
              { 2298, 10, -3 },
              { 29708, 10, -4 },
              { 36183, 10, -4 },
              { 42911, 10, -4 },
              { 46149, 10, -4 },
              { -24266, 10, -4 },
              { -26366, 10, -4 },
              { -1861, 10, -3 },
              { -20656, 10, -4 },
              { -42706, 10, -4 },
              { -4492, 10, -3 },
              { -47758, 10, -4 },
              { -50322, 10, -4 },
              { -803, 10, -4 },
              { 1104, 10, -3 },
              { -5699, 10, -4 },
              { -71846, 10, -4 },
              { -66495, 10, -4 },
              { -69097, 10, -4 },
              { 15321, 10, -4 },
              { 27343, 10, -4 },
              { 38705, 10, -4 },
              { 50672, 10, -4 },
              { 5643, 10, -3 },
              { 5956, 10, -4 }
            },
            y {
              { 26142, 10, -4 },
              { 19782, 10, -4 },
              { -562, 10, -3 },
              { -2534, 10, -4 },
              { -2503, 10, -4 },
              { -5735, 10, -4 },
              { -5455, 10, -4 },
              { 3205, 10, -4 },
              { -20081, 10, -4 },
              { -198, 10, -3 },
              { -347, 10, -4 },
              { 16987, 10, -4 },
              { -5338, 10, -4 },
              { 1289, 10, -4 },
              { -8693, 10, -4 },
              { -2065, 10, -4 },
              { -7056, 10, -4 },
              { 22, 10, -4 },
              { -16235, 10, -4 },
              { 8004, 10, -4 },
              { -8144, 10, -4 },
              { 8059, 10, -4 },
              { -8445, 10, -4 },
              { 31, 10, -3 },
              { -16064, 10, -4 },
              { -22025, 10, -4 },
              { -2268, 10, -3 },
              { -26936, 10, -4 },
              { -4179, 10, -4 },
              { 8653, 10, -4 },
              { -7793, 10, -4 },
              { -6669, 10, -4 },
              { 5157, 10, -4 },
              { -1258, 10, -3 },
              { -794, 10, -4 },
              { -9669, 10, -4 },
              { 35325, 10, -4 }
            },
            z {
              { 6036, 10, -4 },
              { -8026, 10, -4 },
              { -309, 10, -4 },
              { 11246, 10, -4 },
              { 3067, 10, -4 },
              { 8201, 10, -4 },
              { -8792, 10, -4 },
              { 2899, 10, -4 },
              { 11374, 10, -4 },
              { -5622, 10, -4 },
              { -274, 10, -4 },
              { -452, 10, -4 },
              { -12891, 10, -4 },
              { 9346, 10, -4 },
              { -15887, 10, -4 },
              { 635, 10, -3 },
              { -6266, 10, -4 },
              { -9234, 10, -4 },
              { -2965, 10, -4 },
              { 1411, 10, -3 },
              { 20164, 10, -4 },
              { 5881, 10, -4 },
              { 11741, 10, -4 },
              { -17539, 10, -4 },
              { -11467, 10, -4 },
              { 2205, 10, -3 },
              { 9055, 10, -4 },
              { 5703, 10, -4 },
              { -14224, 10, -4 },
              { -3237, 10, -4 },
              { 2905, 10, -4 },
              { -20493, 10, -4 },
              { 19228, 10, -4 },
              { -2571, 10, -3 },
              { 13842, 10, -4 },
              { -8598, 10, -4 },
              { 3972, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "0435304E00000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 395411, 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 { 35578, 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 {
                  "106641 1 11599709688702044799",
                  "11578080 2 17315647445713111708",
                  "13583140 156 15051447137751698507",
                  "13760787 19 15936412264375467371",
                  "14115302 16 17530971314750741306",
                  "14911166 2 18260831514129758811",
                  "15048467 5 16008750225198852822",
                  "15848700 24 18412829079442565684",
                  "15848702 151 17988646285302519245",
                  "16752209 62 18113903710901191432",
                  "16945 1 17968111815006468002",
                  "18186145 218 18262236728992779131",
                  "18222031 100 18202569475294935732",
                  "187816 3 18186806872014268170",
                  "19141452 34 17917708032999401735",
                  "200 152 16845575292315457394",
                  "20233049 118 17749383780327405505",
                  "20261772 1 11527943448139097285",
                  "20645477 70 18342174531277570431",
                  "20871999 31 18334869281138006252",
                  "21029758 11 18411703205089561120",
                  "21285901 2 18339366266457569751",
                  "21637258 2 16916780743430456207",
                  "22079108 93 15482376621967474650",
                  "22713019 99 18410294722373282267",
                  "23402539 116 18341049635876129790",
                  "23402655 69 14779555607863851478",
                  "23557571 272 18271810073440487488",
                  "23559900 14 17417522639581141570",
                  "2748010 2 17972893732355990602",
                  "276578 36 10015588268477009924",
                  "2871803 45 18411140195159487358",
                  "3009799 131 18335416876504008537",
                  "3060560 45 18411410726860389935",
                  "3286 77 17203614744531612290",
                  "347723 3 17313100847749202402",
                  "4047638 21 13551191086793714802",
                  "4072396 5 17967799540350065530",
                  "427121 178 9151176449897341804",
                  "4340502 62 16056871447016353798",
                  "465052 167 13470404500318867735",
                  "6442390 28 8214139655305144568",
                  "7495541 125 17023477455317044401",
                  "76465 3 18058455296800781854",
                  "81228 2 18193861278926555976",
                  "9971528 1 18130787875729153633"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 33811, 10, -2 },
                  { 1089, 10, -2 },
                  { 166, 10, -2 },
                  { 128, 10, -2 },
                  { 1456, 10, -2 },
                  { 99, 10, -2 },
                  { 18, 10, -2 },
                  { -298, 10, -2 },
                  { 368, 10, -2 },
                  { -33, 10, -2 },
                  { -21, 10, -2 },
                  { -61, 10, -2 },
                  { -31, 10, -2 },
                  { 47, 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 { 682055, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1979, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              3,
              10,
              11,
              18,
              12,
              19,
              14,
              13,
              16,
              4,
              5,
              6,
              17,
              1,
              9,
              15,
              2,
              8,
              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 {
          "19",
          "1 -0.65",
          "11 0.03",
          "12 0.71",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "2 -0.57",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.5",
          "4 0.14",
          "6 -0.28",
          "8 -0.01",
          "9 0.14"
        }
      },
      {
        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 { 6, 10, 0 }
      },
      {
        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 {
          "7",
          "1 1 acceptor",
          "1 10 hydrophobe",
          "1 2 acceptor",
          "1 9 hydrophobe",
          "3 1 2 12 anion",
          "5 3 4 5 6 7 hydrophobe",
          "6 11 13 14 15 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 17,
      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
    }
  }
}