PC-Compounds ::= {
  {
    id {
      id cid 54649448
    },
    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,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71
      },
      element {
        s,
        f,
        o,
        o,
        o,
        n,
        n,
        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,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        34,
        35,
        36,
        36,
        37
      },
      aid2 {
        3,
        6,
        14,
        35,
        17,
        57,
        24,
        9,
        11,
        15,
        21,
        24,
        30,
        59,
        10,
        13,
        38,
        12,
        15,
        12,
        39,
        40,
        16,
        17,
        41,
        42,
        18,
        19,
        20,
        22,
        21,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        24,
        23,
        25,
        26,
        55,
        27,
        56,
        28,
        29,
        28,
        58,
        60,
        32,
        33,
        31,
        61,
        62,
        34,
        63,
        64,
        35,
        65,
        36,
        66,
        67,
        68,
        69,
        37,
        37,
        70,
        71
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        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,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 1,
        above 3,
        top 14,
        bottom 6,
        below -1,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 6,
        top 13,
        bottom 10,
        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,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71
        },
        conformers {
          {
            x {
              { 1767, 10, -4 },
              { -54055, 10, -4 },
              { 4393, 10, -4 },
              { -24009, 10, -4 },
              { 5282, 10, -3 },
              { 8729, 10, -4 },
              { 19646, 10, -4 },
              { 39168, 10, -4 },
              { 784, 10, -4 },
              { 10641, 10, -4 },
              { 2152, 10, -3 },
              { 22636, 10, -4 },
              { -5722, 10, -4 },
              { 12622, 10, -4 },
              { 9478, 10, -4 },
              { 33279, 10, -4 },
              { -18422, 10, -4 },
              { 25133, 10, -4 },
              { 4946, 10, -4 },
              { 16476, 10, -4 },
              { 31234, 10, -4 },
              { -2678, 10, -4 },
              { -14292, 10, -4 },
              { 41894, 10, -4 },
              { -2819, 10, -4 },
              { -26045, 10, -4 },
              { -14573, 10, -4 },
              { -26186, 10, -4 },
              { -38095, 10, -4 },
              { 4864, 10, -3 },
              { 47515, 10, -4 },
              { -40304, 10, -4 },
              { -47514, 10, -4 },
              { 33823, 10, -4 },
              { -51933, 10, -4 },
              { -59142, 10, -4 },
              { -61353, 10, -4 },
              { -6722, 10, -4 },
              { 30255, 10, -4 },
              { 21346, 10, -4 },
              { -8732, 10, -4 },
              { 1198, 10, -4 },
              { 42596, 10, -4 },
              { -2578, 10, -3 },
              { -16841, 10, -4 },
              { 32224, 10, -4 },
              { 30551, 10, -4 },
              { 22608, 10, -4 },
              { 11143, 10, -4 },
              { -4086, 10, -4 },
              { 1797, 10, -4 },
              { 22255, 10, -4 },
              { 7716, 10, -4 },
              { 23112, 10, -4 },
              { -13824, 10, -4 },
              { 6121, 10, -4 },
              { -32251, 10, -4 },
              { -14698, 10, -4 },
              { 30015, 10, -4 },
              { -3517, 10, -3 },
              { 58775, 10, -4 },
              { 46723, 10, -4 },
              { 55155, 10, -4 },
              { 4955, 10, -3 },
              { -33411, 10, -4 },
              { -46086, 10, -4 },
              { 2595, 10, -3 },
              { 31405, 10, -4 },
              { 33677, 10, -4 },
              { -66447, 10, -4 },
              { -70398, 10, -4 }
            },
            y {
              { -43444, 10, -4 },
              { -409, 10, -4 },
              { -46622, 10, -4 },
              { -30449, 10, -4 },
              { 18228, 10, -4 },
              { -29286, 10, -4 },
              { 15699, 10, -4 },
              { 33908, 10, -4 },
              { -17425, 10, -4 },
              { -6151, 10, -4 },
              { -2443, 10, -3 },
              { -10221, 10, -4 },
              { -20224, 10, -4 },
              { -53824, 10, -4 },
              { 6812, 10, -4 },
              { -1529, 10, -4 },
              { -28375, 10, -4 },
              { -57414, 10, -4 },
              { -66508, 10, -4 },
              { -45961, 10, -4 },
              { 11303, 10, -4 },
              { 12291, 10, -4 },
              { 12651, 10, -4 },
              { 21146, 10, -4 },
              { 17232, 10, -4 },
              { 17951, 10, -4 },
              { 2253, 10, -3 },
              { 22891, 10, -4 },
              { 18327, 10, -4 },
              { 4482, 10, -3 },
              { 53159, 10, -4 },
              { 859, 10, -3 },
              { 28411, 10, -4 },
              { 5961, 10, -3 },
              { 8936, 10, -4 },
              { 28758, 10, -4 },
              { 19019, 10, -4 },
              { -15153, 10, -4 },
              { -29782, 10, -4 },
              { -24754, 10, -4 },
              { -10973, 10, -4 },
              { -24573, 10, -4 },
              { -4734, 10, -4 },
              { -23058, 10, -4 },
              { -38278, 10, -4 },
              { -62976, 10, -4 },
              { -48968, 10, -4 },
              { -63972, 10, -4 },
              { -73157, 10, -4 },
              { -64155, 10, -4 },
              { -72149, 10, -4 },
              { -52714, 10, -4 },
              { -43475, 10, -4 },
              { -37379, 10, -4 },
              { 9139, 10, -4 },
              { 16986, 10, -4 },
              { -35464, 10, -4 },
              { 26299, 10, -4 },
              { 35703, 10, -4 },
              { 26822, 10, -4 },
              { 4076, 10, -3 },
              { 51005, 10, -4 },
              { 61015, 10, -4 },
              { 46905, 10, -4 },
              { 374, 10, -4 },
              { 36376, 10, -4 },
              { 52089, 10, -4 },
              { 65886, 10, -4 },
              { 65939, 10, -4 },
              { 36647, 10, -4 },
              { 19295, 10, -4 }
            },
            z {
              { -9417, 10, -4 },
              { -26987, 10, -4 },
              { -23838, 10, -4 },
              { 24959, 10, -4 },
              { -7772, 10, -4 },
              { -4169, 10, -4 },
              { 3837, 10, -4 },
              { 2497, 10, -4 },
              { 26, 10, -4 },
              { 258, 10, -4 },
              { -9841, 10, -4 },
              { -5439, 10, -4 },
              { 13584, 10, -4 },
              { 681, 10, -4 },
              { 4704, 10, -4 },
              { -6624, 10, -4 },
              { 12061, 10, -4 },
              { -7393, 10, -4 },
              { 4526, 10, -4 },
              { 1325, 10, -3 },
              { -1777, 10, -4 },
              { 10201, 10, -4 },
              { 2483, 10, -4 },
              { -2579, 10, -4 },
              { 23246, 10, -4 },
              { 7807, 10, -4 },
              { 28571, 10, -4 },
              { 20852, 10, -4 },
              { -193, 10, -4 },
              { 2217, 10, -4 },
              { -10489, 10, -4 },
              { -9935, 10, -4 },
              { 1852, 10, -4 },
              { -12099, 10, -4 },
              { -1763, 10, -3 },
              { -5846, 10, -4 },
              { -15585, 10, -4 },
              { -7659, 10, -4 },
              { -6111, 10, -4 },
              { -20796, 10, -4 },
              { 18563, 10, -4 },
              { 20839, 10, -4 },
              { -11125, 10, -4 },
              { 5938, 10, -4 },
              { 7881, 10, -4 },
              { -1143, 10, -4 },
              { -11606, 10, -4 },
              { -15821, 10, -4 },
              { 10649, 10, -4 },
              { 10281, 10, -4 },
              { -4333, 10, -4 },
              { 19743, 10, -4 },
              { 19276, 10, -4 },
              { 12238, 10, -4 },
              { -7801, 10, -4 },
              { 29433, 10, -4 },
              { 2374, 10, -3 },
              { 38757, 10, -4 },
              { 6529, 10, -4 },
              { 25529, 10, -4 },
              { 3082, 10, -4 },
              { 11049, 10, -4 },
              { -10282, 10, -4 },
              { -19262, 10, -4 },
              { -11676, 10, -4 },
              { 9103, 10, -4 },
              { -13214, 10, -4 },
              { -3462, 10, -4 },
              { -2103, 10, -3 },
              { -4308, 10, -4 },
              { -21589, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0341E26800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1177795, 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 { 55902, 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 {
                  "10290309 65 18267314316555112546",
                  "10319688 77 17400922994698464406",
                  "10622 236 17696176016732465647",
                  "10985338 1 18260815008633698584",
                  "11582403 64 17676194788724886928",
                  "11991303 11 18120091942784182284",
                  "12788726 201 17474384056149460952",
                  "13009979 54 17269183961382229027",
                  "13140716 1 18196398969206939874",
                  "14068700 675 17480565059011291579",
                  "15131766 46 13716520059249088358",
                  "15198563 99 17258505968220384676",
                  "15324884 4 17533811263318119657",
                  "15705408 1 17981905055280821276",
                  "15968369 26 18123435399067855337",
                  "16993438 75 18192147324935045395",
                  "19319366 153 18272074016254993535",
                  "21641784 216 16895976119908167164",
                  "376196 1 18259704505741513529",
                  "4149490 64 18190460464029378603",
                  "4409770 3 18123189279475740235",
                  "57527295 17 18059561478929187789",
                  "6058803 2 17987233323205389729",
                  "6677587 24 17537670609055622997",
                  "70251023 43 17904485099847146433"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 72547, 10, -2 },
                  { 1076, 10, -2 },
                  { 1031, 10, -2 },
                  { 207, 10, -2 },
                  { 1072, 10, -2 },
                  { 2382, 10, -2 },
                  { -58, 10, -2 },
                  { -1655, 10, -2 },
                  { 437, 10, -2 },
                  { -872, 10, -2 },
                  { 363, 10, -2 },
                  { 188, 10, -2 },
                  { -14, 10, -1 },
                  { -231, 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 { 1547226, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4094, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              22,
              16,
              8,
              4,
              18,
              11,
              14,
              12,
              10,
              13,
              2,
              17,
              21,
              19,
              20,
              15,
              23,
              5,
              6,
              9,
              7,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "39",
          "1 0.37",
          "10 -0.14",
          "11 0.41",
          "12 -0.14",
          "14 0.19",
          "15 0.31",
          "16 -0.15",
          "17 0.28",
          "2 -0.19",
          "21 0.4",
          "23 -0.15",
          "24 0.54",
          "25 -0.15",
          "27 -0.15",
          "28 -0.15",
          "3 -0.5",
          "30 0.3",
          "32 -0.15",
          "33 -0.15",
          "35 0.19",
          "36 -0.15",
          "37 -0.15",
          "4 -0.68",
          "43 0.15",
          "5 -0.57",
          "55 0.15",
          "56 0.15",
          "57 0.4",
          "58 0.15",
          "59 0.37",
          "6 -0.6",
          "60 0.15",
          "65 0.15",
          "66 0.15",
          "7 -0.62",
          "70 0.15",
          "71 0.15",
          "8 -0.73",
          "9 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 { 106, 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 {
          "11",
          "1 34 hydrophobe",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 7 acceptor",
          "1 8 donor",
          "4 14 18 19 20 hydrophobe",
          "5 6 9 10 11 12 rings",
          "6 22 23 25 26 27 28 rings",
          "6 29 32 33 35 36 37 rings",
          "6 7 10 12 15 16 21 rings"
        }
      }
    },
    count {
      heavy-atom 37,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}