PC-Compounds ::= {
  {
    id {
      id cid 2733526
    },
    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
      },
      element {
        o,
        n,
        c,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        27,
        27,
        27,
        28,
        28,
        28
      },
      aid2 {
        12,
        20,
        19,
        27,
        28,
        4,
        5,
        7,
        6,
        8,
        9,
        10,
        11,
        29,
        30,
        15,
        16,
        17,
        18,
        13,
        31,
        14,
        32,
        33,
        34,
        35,
        13,
        14,
        36,
        37,
        21,
        38,
        22,
        39,
        23,
        42,
        24,
        43,
        20,
        40,
        41,
        44,
        45,
        25,
        46,
        25,
        47,
        26,
        48,
        26,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 3,
        ltop 5,
        lbottom 7,
        right 4,
        rtop 6,
        rbottom 8,
        parity same,
        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,
          55,
          56,
          57
        },
        conformers {
          {
            x {
              { 34149, 10, -4 },
              { 66414, 10, -4 },
              { -19845, 10, -4 },
              { -23785, 10, -4 },
              { -5839, 10, -4 },
              { -38113, 10, -4 },
              { -3028, 10, -3 },
              { -14164, 10, -4 },
              { -588, 10, -4 },
              { 235, 10, -3 },
              { -41376, 10, -4 },
              { 20945, 10, -4 },
              { 12849, 10, -4 },
              { 15789, 10, -4 },
              { -36282, 10, -4 },
              { -33337, 10, -4 },
              { -8394, 10, -4 },
              { -11283, 10, -4 },
              { 56728, 10, -4 },
              { 43177, 10, -4 },
              { -4598, 10, -3 },
              { -43038, 10, -4 },
              { 647, 10, -4 },
              { -2242, 10, -4 },
              { -4936, 10, -3 },
              { 3721, 10, -4 },
              { 79381, 10, -4 },
              { 67756, 10, -4 },
              { -39973, 10, -4 },
              { -45259, 10, -4 },
              { -6825, 10, -4 },
              { -1596, 10, -4 },
              { -35704, 10, -4 },
              { -52004, 10, -4 },
              { -39281, 10, -4 },
              { 16902, 10, -4 },
              { 21732, 10, -4 },
              { -33726, 10, -4 },
              { -28431, 10, -4 },
              { 60119, 10, -4 },
              { 55519, 10, -4 },
              { -10647, 10, -4 },
              { -15881, 10, -4 },
              { 4359, 10, -3 },
              { 39821, 10, -4 },
              { -50906, 10, -4 },
              { -45659, 10, -4 },
              { 5307, 10, -4 },
              { 153, 10, -4 },
              { -56911, 10, -4 },
              { 10764, 10, -4 },
              { 78443, 10, -4 },
              { 83685, 10, -4 },
              { 86495, 10, -4 },
              { 76159, 10, -4 },
              { 69567, 10, -4 },
              { 5902, 10, -3 }
            },
            y {
              { 15128, 10, -4 },
              { 4006, 10, -4 },
              { 1903, 10, -4 },
              { -11237, 10, -4 },
              { 5343, 10, -4 },
              { -15727, 10, -4 },
              { 12652, 10, -4 },
              { -2252, 10, -3 },
              { 65, 10, -2 },
              { 7474, 10, -4 },
              { -17114, 10, -4 },
              { 11901, 10, -4 },
              { 9788, 10, -4 },
              { 10766, 10, -4 },
              { 16837, 10, -4 },
              { 17803, 10, -4 },
              { -27135, 10, -4 },
              { -28047, 10, -4 },
              { 821, 10, -3 },
              { 10919, 10, -4 },
              { 26831, 10, -4 },
              { 27795, 10, -4 },
              { -37736, 10, -4 },
              { -38649, 10, -4 },
              { 32309, 10, -4 },
              { -43493, 10, -4 },
              { 1247, 10, -4 },
              { 14246, 10, -4 },
              { -25323, 10, -4 },
              { -8803, 10, -4 },
              { 4864, 10, -4 },
              { 6667, 10, -4 },
              { -2527, 10, -3 },
              { -19437, 10, -4 },
              { -7965, 10, -4 },
              { 10672, 10, -4 },
              { 12634, 10, -4 },
              { 12617, 10, -4 },
              { 14399, 10, -4 },
              { 17146, 10, -4 },
              { 354, 10, -4 },
              { -227, 10, -2 },
              { -24357, 10, -4 },
              { 19033, 10, -4 },
              { 1678, 10, -4 },
              { 30344, 10, -4 },
              { 3207, 10, -3 },
              { -41496, 10, -4 },
              { -43129, 10, -4 },
              { 40091, 10, -4 },
              { -51743, 10, -4 },
              { -6602, 10, -4 },
              { 10139, 10, -4 },
              { -2467, 10, -4 },
              { 11867, 10, -4 },
              { 24225, 10, -4 },
              { 14573, 10, -4 }
            },
            z {
              { -8051, 10, -4 },
              { 5872, 10, -4 },
              { -889, 10, -4 },
              { 86, 10, -4 },
              { -2748, 10, -4 },
              { 255, 10, -3 },
              { -4, 10, -3 },
              { -644, 10, -4 },
              { -15619, 10, -4 },
              { 8342, 10, -4 },
              { 17372, 10, -4 },
              { -6299, 10, -4 },
              { -174, 10, -2 },
              { 656, 10, -3 },
              { -11652, 10, -4 },
              { 12308, 10, -4 },
              { 11012, 10, -4 },
              { -12958, 10, -4 },
              { -4248, 10, -4 },
              { 2092, 10, -4 },
              { -10862, 10, -4 },
              { 13099, 10, -4 },
              { 10324, 10, -4 },
              { -13645, 10, -4 },
              { 1514, 10, -4 },
              { -2004, 10, -4 },
              { -299, 10, -4 },
              { 16226, 10, -4 },
              { -2451, 10, -4 },
              { -2028, 10, -4 },
              { -24376, 10, -4 },
              { 18444, 10, -4 },
              { 21963, 10, -4 },
              { 18624, 10, -4 },
              { 22967, 10, -4 },
              { -2744, 10, -3 },
              { 1545, 10, -3 },
              { -21325, 10, -4 },
              { 21376, 10, -4 },
              { -9664, 10, -4 },
              { -1182, 10, -3 },
              { 20669, 10, -4 },
              { -22083, 10, -4 },
              { 9418, 10, -4 },
              { 699, 10, -3 },
              { -19882, 10, -4 },
              { 22733, 10, -4 },
              { 19385, 10, -4 },
              { -23244, 10, -4 },
              { 2128, 10, -4 },
              { -2539, 10, -4 },
              { -7887, 10, -4 },
              { -5047, 10, -4 },
              { 7162, 10, -4 },
              { 22867, 10, -4 },
              { 12069, 10, -4 },
              { 2281, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0029B5D600000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 102977, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 30446, 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 {
                  "10319688 77 16907757335148670678",
                  "11049842 53 18118153336269717964",
                  "11524674 6 18342451535241039446",
                  "12422481 6 17823130134405817666",
                  "12597179 24 18271810086272583926",
                  "12788726 201 18048609406001161991",
                  "13140716 1 18264217924059891067",
                  "13149001 5 17758981237782018283",
                  "133893 2 17972580118782731631",
                  "14659021 117 17838599408563893794",
                  "14856354 85 16805611382183600632",
                  "14955137 171 16757782330433895473",
                  "15021287 119 17240484732418372700",
                  "15042514 8 18048603917191849683",
                  "15230672 131 18335419007900284658",
                  "15439362 3 17975973168474041757",
                  "15537594 2 17458337525707940552",
                  "15927050 60 18341610369848680935",
                  "167882 2 18121776132546531103",
                  "20554085 129 18057585617003857913",
                  "20771845 165 17899128326225186317",
                  "21033648 29 18272641376987594048",
                  "23522609 53 17459775699765823756",
                  "23559900 14 18123746728293928240",
                  "23728640 28 18266181819078051258",
                  "283562 15 18338801234262693163",
                  "3383291 50 18265897037203740090",
                  "3411729 13 18119529838949523745",
                  "38695281 34 18337107865548071338",
                  "4015057 19 16702014335826306544",
                  "4017518 198 18342455912076952302",
                  "4073 2 18341608270658874528",
                  "4144715 1 18196370536692810832",
                  "469060 322 15687829427239106840",
                  "5265222 85 18266472078053445908",
                  "5385378 56 18194691362881927545",
                  "559249 180 18407757041357663360",
                  "58260988 114 16660934394751696970",
                  "7226269 152 18131071519933757728",
                  "9981440 41 18412268303101442137"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 56538, 10, -2 },
                  { 1346, 10, -2 },
                  { 492, 10, -2 },
                  { 153, 10, -2 },
                  { 315, 10, -1 },
                  { 568, 10, -2 },
                  { 2, 10, -2 },
                  { -1255, 10, -2 },
                  { -382, 10, -2 },
                  { -483, 10, -2 },
                  { 5, 10, -2 },
                  { -35, 10, -2 },
                  { 2, 10, -2 },
                  { 66, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 1207408, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 3157, 10, -1 }
              }
            }
          }
        },
        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 {
              3,
              1,
              8,
              9,
              5,
              6,
              7,
              4,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "41",
          "1 -0.36",
          "10 -0.15",
          "12 0.08",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 0.27",
          "2 -0.81",
          "20 0.28",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 0.27",
          "28 0.27",
          "3 -0.06",
          "31 0.15",
          "32 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.17",
          "42 0.15",
          "43 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 0.03",
          "50 0.15",
          "51 0.15",
          "6 0.14",
          "7 0.03",
          "8 0.03",
          "9 -0.15"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 8, 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 {
          "6",
          "1 1 acceptor",
          "1 11 hydrophobe",
          "1 2 cation",
          "6 5 9 10 12 13 14 rings",
          "6 7 15 16 21 22 25 rings",
          "6 8 17 18 23 24 26 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}