PC-Compounds ::= {
  {
    id {
      id cid 44621202
    },
    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
      },
      element {
        o,
        o,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29
      },
      aid2 {
        20,
        57,
        24,
        30,
        63,
        24,
        25,
        58,
        6,
        8,
        11,
        12,
        7,
        31,
        32,
        9,
        33,
        34,
        10,
        13,
        10,
        35,
        36,
        14,
        37,
        38,
        39,
        40,
        41,
        42,
        15,
        43,
        44,
        45,
        46,
        16,
        47,
        17,
        18,
        48,
        49,
        50,
        19,
        51,
        20,
        52,
        21,
        22,
        23,
        54,
        55,
        56,
        24,
        53,
        26,
        27,
        28,
        59,
        29,
        60,
        30,
        61,
        30,
        62
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 13,
        ltop 8,
        lbottom 43,
        right 15,
        rtop 47,
        rbottom 16,
        parity opposite,
        type planar
      },
      planar {
        left 16,
        ltop 15,
        lbottom 17,
        right 18,
        rtop 51,
        rbottom 19,
        parity opposite,
        type planar
      },
      planar {
        left 19,
        ltop 18,
        lbottom 52,
        right 20,
        rtop 1,
        rbottom 21,
        parity same,
        type planar
      },
      planar {
        left 21,
        ltop 20,
        lbottom 22,
        right 23,
        rtop 53,
        rbottom 24,
        parity opposite,
        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,
          58,
          59,
          60,
          61,
          62,
          63
        },
        conformers {
          {
            x {
              { -23, 10, -2 },
              { -51471, 10, -4 },
              { -101175, 10, -4 },
              { -48796, 10, -4 },
              { 69022, 10, -4 },
              { 84382, 10, -4 },
              { 89015, 10, -4 },
              { 61327, 10, -4 },
              { 82339, 10, -4 },
              { 67524, 10, -4 },
              { 65444, 10, -4 },
              { 65638, 10, -4 },
              { 46973, 10, -4 },
              { 60904, 10, -4 },
              { 3804, 10, -3 },
              { 23495, 10, -4 },
              { 17875, 10, -4 },
              { 14875, 10, -4 },
              { 383, 10, -4 },
              { -7493, 10, -4 },
              { -2202, 10, -3 },
              { -2833, 10, -3 },
              { -29619, 10, -4 },
              { -44551, 10, -4 },
              { -62124, 10, -4 },
              { -64663, 10, -4 },
              { -7271, 10, -3 },
              { -77784, 10, -4 },
              { -85832, 10, -4 },
              { -8837, 10, -3 },
              { 89709, 10, -4 },
              { 87337, 10, -4 },
              { 86726, 10, -4 },
              { 99902, 10, -4 },
              { 83939, 10, -4 },
              { 87334, 10, -4 },
              { 7215, 10, -3 },
              { 66347, 10, -4 },
              { 55274, 10, -4 },
              { 71502, 10, -4 },
              { 55059, 10, -4 },
              { 67649, 10, -4 },
              { 43654, 10, -4 },
              { 67767, 10, -4 },
              { 52009, 10, -4 },
              { 58441, 10, -4 },
              { 41359, 10, -4 },
              { 21522, 10, -4 },
              { 7035, 10, -4 },
              { 2118, 10, -3 },
              { 19204, 10, -4 },
              { -4503, 10, -4 },
              { -2489, 10, -3 },
              { -21273, 10, -4 },
              { -36742, 10, -4 },
              { -31755, 10, -4 },
              { -9445, 10, -4 },
              { -41716, 10, -4 },
              { -56506, 10, -4 },
              { -71555, 10, -4 },
              { -79699, 10, -4 },
              { -94001, 10, -4 },
              { -107206, 10, -4 }
            },
            y {
              { -33747, 10, -4 },
              { -1996, 10, -3 },
              { 21177, 10, -4 },
              { 318, 10, -3 },
              { 17465, 10, -4 },
              { 15816, 10, -4 },
              { 1711, 10, -4 },
              { 5602, 10, -4 },
              { -8211, 10, -4 },
              { -587, 10, -3 },
              { 30943, 10, -4 },
              { 18443, 10, -4 },
              { 7446, 10, -4 },
              { -17707, 10, -4 },
              { -2236, 10, -4 },
              { -1139, 10, -4 },
              { 12114, 10, -4 },
              { -11177, 10, -4 },
              { -11095, 10, -4 },
              { -21607, 10, -4 },
              { -21014, 10, -4 },
              { -33315, 10, -4 },
              { -10518, 10, -4 },
              { -9889, 10, -4 },
              { 7755, 10, -4 },
              { 21333, 10, -4 },
              { -1314, 10, -4 },
              { 25843, 10, -4 },
              { 3195, 10, -4 },
              { 16774, 10, -4 },
              { 22931, 10, -4 },
              { 18209, 10, -4 },
              { -838, 10, -4 },
              { 1011, 10, -4 },
              { -18298, 10, -4 },
              { -7834, 10, -4 },
              { 38918, 10, -4 },
              { 30318, 10, -4 },
              { 34226, 10, -4 },
              { 26319, 10, -4 },
              { 20846, 10, -4 },
              { 9045, 10, -4 },
              { 17067, 10, -4 },
              { -22191, 10, -4 },
              { -15071, 10, -4 },
              { -25416, 10, -4 },
              { -11771, 10, -4 },
              { 14401, 10, -4 },
              { 12997, 10, -4 },
              { 20117, 10, -4 },
              { -20624, 10, -4 },
              { -2025, 10, -4 },
              { -1626, 10, -4 },
              { -38779, 10, -4 },
              { -30892, 10, -4 },
              { -4014, 10, -3 },
              { -39226, 10, -4 },
              { 10474, 10, -4 },
              { 28507, 10, -4 },
              { -11959, 10, -4 },
              { 36433, 10, -4 },
              { -3962, 10, -4 },
              { 1357, 10, -3 }
            },
            z {
              { -649, 10, -3 },
              { -49, 10, -2 },
              { 3606, 10, -4 },
              { -205, 10, -3 },
              { -378, 10, -3 },
              { -2151, 10, -4 },
              { -533, 10, -3 },
              { 2492, 10, -4 },
              { 4073, 10, -4 },
              { 6246, 10, -4 },
              { 2951, 10, -4 },
              { -18834, 10, -4 },
              { 3869, 10, -4 },
              { 12916, 10, -4 },
              { 1262, 10, -4 },
              { 2431, 10, -4 },
              { 7047, 10, -4 },
              { -308, 10, -4 },
              { 534, 10, -4 },
              { -2402, 10, -4 },
              { -142, 10, -3 },
              { 4577, 10, -4 },
              { -5088, 10, -4 },
              { -4087, 10, -4 },
              { -611, 10, -4 },
              { 1324, 10, -4 },
              { -1131, 10, -4 },
              { 2742, 10, -4 },
              { 288, 10, -4 },
              { 2225, 10, -4 },
              { -8588, 10, -4 },
              { 8161, 10, -4 },
              { -1574, 10, -3 },
              { -4271, 10, -4 },
              { 64, 10, -4 },
              { 1384, 10, -3 },
              { -474, 10, -4 },
              { 13858, 10, -4 },
              { 55, 10, -3 },
              { -23702, 10, -4 },
              { -20416, 10, -4 },
              { -24088, 10, -4 },
              { 759, 10, -3 },
              { 20204, 10, -4 },
              { 18691, 10, -4 },
              { 555, 10, -3 },
              { -2783, 10, -4 },
              { 17133, 10, -4 },
              { 7489, 10, -4 },
              { 313, 10, -4 },
              { -3601, 10, -4 },
              { 3871, 10, -4 },
              { -9208, 10, -4 },
              { 10955, 10, -4 },
              { 11154, 10, -4 },
              { -3272, 10, -4 },
              { -10143, 10, -4 },
              { -1493, 10, -4 },
              { 1747, 10, -4 },
              { -2596, 10, -4 },
              { 4247, 10, -4 },
              { -133, 10, -4 },
              { 2991, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.01.21"
                },
                value sval "02A8DD9200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 904017, 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 { 45671, 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 {
                  "10 15 18259704489326411643",
                  "10190206 1 17489031470739374849",
                  "10904742 90 18333449833454850947",
                  "11181472 205 18410296896043361462",
                  "12522641 68 18131067126736446639",
                  "12539765 74 18272375264966606574",
                  "13248334 5 18051976914229806199",
                  "13740195 50 18260271884966922515",
                  "14118638 360 16056608603533699291",
                  "14428016 86 18342177739739524755",
                  "14918687 75 13840279117060574617",
                  "15152005 290 18412262831561059119",
                  "15183329 4 18202003248518981074",
                  "15198563 99 15554180193831655024",
                  "15276724 80 18187638099121842740",
                  "15399244 5 18341319076370250017",
                  "15439362 3 18341896234445849263",
                  "15461852 350 17846775252489549479",
                  "1577012 14 18410005559162622455",
                  "15840311 113 18260551087346887406",
                  "15890870 6 18412261715069924705",
                  "16087824 20 18412263908896717560",
                  "16126227 98 18410012139906731007",
                  "16758388 162 18335411345245573408",
                  "16989713 51 17273404188254035143",
                  "18335252 98 11314303945801766808",
                  "19302320 297 18334582347516643597",
                  "21585482 111 18265050246384833925",
                  "21792934 111 17846490445192892448",
                  "21895431 317 12247413255027581452",
                  "23524908 199 17560807576741467310",
                  "24771293 8 18409167698034263229",
                  "306946 40 16917054591446992128",
                  "3178227 256 14273456985583154846",
                  "3711267 37 18341342157694180497",
                  "4073 2 18186803620777500730",
                  "4366758 26 18410018719365326509",
                  "44280117 145 18125156284356515879",
                  "4461854 278 12973613222509277633",
                  "4516262 110 18262508201476467423",
                  "54039377 194 9439399134537722665",
                  "5758199 1 17894347782827140355",
                  "5776283 40 18343863342626242865",
                  "5911458 16 18334859411192390137",
                  "59682541 35 12179843927034403230",
                  "6328613 192 18336262431369190018",
                  "9663363 56 16773794798001071896",
                  "9953998 17 16515407383092424435",
                  "9962374 69 12035744136685387515"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 5948, 10, -1 },
                  { 3577, 10, -2 },
                  { 333, 10, -2 },
                  { 9, 10, -1 },
                  { 2208, 10, -2 },
                  { 68, 10, -2 },
                  { -14, 10, -2 },
                  { -2622, 10, -2 },
                  { 77, 10, -2 },
                  { 228, 10, -2 },
                  { 0, 10, 0 },
                  { -127, 10, -2 },
                  { -8, 10, -2 },
                  { -214, 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 { 123366, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3389, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.01.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              7,
              18,
              23,
              21,
              11,
              17,
              15,
              5,
              2,
              8,
              22,
              19,
              12,
              6,
              20,
              13,
              14,
              3,
              10,
              16,
              4,
              9
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "38",
          "1 -0.53",
          "10 -0.28",
          "13 -0.15",
          "14 0.14",
          "15 -0.15",
          "16 -0.14",
          "17 0.14",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 0.08",
          "21 -0.14",
          "22 0.14",
          "23 -0.14",
          "24 0.62",
          "25 0.12",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.53",
          "30 0.08",
          "4 -0.55",
          "43 0.15",
          "47 0.15",
          "5 0.14",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "57 0.45",
          "58 0.37",
          "59 0.15",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.45",
          "8 -0.14",
          "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 { 78, 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 {
          "9",
          "1 1 donor",
          "1 17 hydrophobe",
          "1 2 acceptor",
          "1 22 hydrophobe",
          "1 3 donor",
          "1 4 donor",
          "3 5 11 12 hydrophobe",
          "6 25 26 27 28 29 30 rings",
          "6 5 6 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 4,
      bond-chiral-def 4,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 16
    }
  }
}