PC-Compounds ::= {
  {
    id {
      id cid 44301524
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        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,
        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,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        21,
        22,
        23,
        23,
        25,
        26,
        26,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30
      },
      aid2 {
        13,
        44,
        22,
        28,
        24,
        29,
        25,
        30,
        24,
        8,
        12,
        15,
        14,
        20,
        11,
        14,
        31,
        10,
        12,
        17,
        32,
        11,
        19,
        33,
        34,
        35,
        36,
        37,
        14,
        16,
        18,
        16,
        38,
        39,
        40,
        41,
        21,
        42,
        43,
        20,
        22,
        24,
        25,
        23,
        45,
        46,
        47,
        26,
        27,
        48,
        49,
        27,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60
      },
      order {
        single,
        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,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 6,
        top 11,
        bottom 14,
        below 31,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 10,
        top 12,
        bottom 17,
        below 32,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 9,
        top 19,
        bottom 11,
        below 33,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 1,
        top 14,
        bottom 16,
        below 18,
        parity clockwise,
        type tetrahedral
      },
      planar {
        left 19,
        ltop 10,
        lbottom 24,
        right 25,
        rtop 4,
        rbottom 49,
        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,
          58,
          59,
          60
        },
        conformers {
          {
            x {
              { 2659, 10, -3 },
              { 54696, 10, -4 },
              { -30272, 10, -4 },
              { -53323, 10, -4 },
              { -37303, 10, -4 },
              { -2204, 10, -4 },
              { 13785, 10, -4 },
              { -165, 10, -3 },
              { -27095, 10, -4 },
              { -26795, 10, -4 },
              { -13212, 10, -4 },
              { -15012, 10, -4 },
              { 24372, 10, -4 },
              { 1174, 10, -3 },
              { 9017, 10, -4 },
              { 22665, 10, -4 },
              { -27492, 10, -4 },
              { 3446, 10, -3 },
              { -38104, 10, -4 },
              { 27681, 10, -4 },
              { -27874, 10, -4 },
              { 48149, 10, -4 },
              { 34543, 10, -4 },
              { -35265, 10, -4 },
              { -5009, 10, -3 },
              { 55132, 10, -4 },
              { 48389, 10, -4 },
              { 68854, 10, -4 },
              { -27231, 10, -4 },
              { -67151, 10, -4 },
              { -1972, 10, -4 },
              { -36172, 10, -4 },
              { -27671, 10, -4 },
              { -11723, 10, -4 },
              { -12719, 10, -4 },
              { -15124, 10, -4 },
              { -16049, 10, -4 },
              { 8719, 10, -4 },
              { 8146, 10, -4 },
              { 23393, 10, -4 },
              { 30604, 10, -4 },
              { -19133, 10, -4 },
              { -36802, 10, -4 },
              { 29794, 10, -4 },
              { -35274, 10, -4 },
              { -30605, 10, -4 },
              { -1811, 10, -3 },
              { 2937, 10, -3 },
              { -58098, 10, -4 },
              { 65876, 10, -4 },
              { 54014, 10, -4 },
              { 72401, 10, -4 },
              { 71469, 10, -4 },
              { 7387, 10, -3 },
              { -23374, 10, -4 },
              { -19543, 10, -4 },
              { -36279, 10, -4 },
              { -69051, 10, -4 },
              { -73206, 10, -4 },
              { -70118, 10, -4 }
            },
            y {
              { -1319, 10, -3 },
              { -10967, 10, -4 },
              { 27951, 10, -4 },
              { -6646, 10, -4 },
              { 1772, 10, -3 },
              { -17449, 10, -4 },
              { 12572, 10, -4 },
              { -684, 10, -3 },
              { -15378, 10, -4 },
              { -4005, 10, -4 },
              { 314, 10, -3 },
              { -24687, 10, -4 },
              { -8683, 10, -4 },
              { -102, 10, -4 },
              { -26992, 10, -4 },
              { -20087, 10, -4 },
              { -10437, 10, -4 },
              { 1744, 10, -4 },
              { 5696, 10, -4 },
              { 13938, 10, -4 },
              { -22061, 10, -4 },
              { 839, 10, -4 },
              { 25572, 10, -4 },
              { 17613, 10, -4 },
              { 4044, 10, -4 },
              { 12536, 10, -4 },
              { 24802, 10, -4 },
              { -10842, 10, -4 },
              { 39853, 10, -4 },
              { -9656, 10, -4 },
              { -11254, 10, -4 },
              { -21331, 10, -4 },
              { -8702, 10, -4 },
              { 8785, 10, -4 },
              { 1042, 10, -3 },
              { -32992, 10, -4 },
              { -29389, 10, -4 },
              { -32173, 10, -4 },
              { -34645, 10, -4 },
              { -16365, 10, -4 },
              { -27534, 10, -4 },
              { -382, 10, -3 },
              { -4978, 10, -4 },
              { -5801, 10, -4 },
              { -29582, 10, -4 },
              { -1846, 10, -3 },
              { -26889, 10, -4 },
              { 35044, 10, -4 },
              { 11233, 10, -4 },
              { 12859, 10, -4 },
              { 3379, 10, -3 },
              { -21104, 10, -4 },
              { -7895, 10, -4 },
              { -4646, 10, -4 },
              { 47291, 10, -4 },
              { 37789, 10, -4 },
              { 43814, 10, -4 },
              { -18657, 10, -4 },
              { -1528, 10, -4 },
              { -11703, 10, -4 }
            },
            z {
              { -18826, 10, -4 },
              { -1804, 10, -4 },
              { -2376, 10, -4 },
              { -17349, 10, -4 },
              { 16985, 10, -4 },
              { 3681, 10, -4 },
              { -2709, 10, -4 },
              { -6606, 10, -4 },
              { 5272, 10, -4 },
              { -5182, 10, -4 },
              { -5073, 10, -4 },
              { 3028, 10, -4 },
              { -5643, 10, -4 },
              { -5028, 10, -4 },
              { 2544, 10, -4 },
              { 4309, 10, -4 },
              { 19816, 10, -4 },
              { -2179, 10, -4 },
              { -3628, 10, -4 },
              { -898, 10, -4 },
              { 29493, 10, -4 },
              { -492, 10, -4 },
              { 213, 10, -3 },
              { 4911, 10, -4 },
              { -9412, 10, -4 },
              { 2561, 10, -4 },
              { 3853, 10, -4 },
              { 138, 10, -4 },
              { 4979, 10, -4 },
              { -16493, 10, -4 },
              { -16658, 10, -4 },
              { 3525, 10, -4 },
              { -15095, 10, -4 },
              { 4222, 10, -4 },
              { -13283, 10, -4 },
              { 10159, 10, -4 },
              { -686, 10, -3 },
              { -7132, 10, -4 },
              { 10355, 10, -4 },
              { 14618, 10, -4 },
              { 2979, 10, -4 },
              { 22278, 10, -4 },
              { 21491, 10, -4 },
              { -24274, 10, -4 },
              { 26572, 10, -4 },
              { 39476, 10, -4 },
              { 30516, 10, -4 },
              { 3201, 10, -4 },
              { -8237, 10, -4 },
              { 4065, 10, -4 },
              { 6243, 10, -4 },
              { -1262, 10, -4 },
              { 10357, 10, -4 },
              { -7371, 10, -4 },
              { -2042, 10, -4 },
              { 12486, 10, -4 },
              { 9685, 10, -4 },
              { -22414, 10, -4 },
              { -20653, 10, -4 },
              { -6145, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "02A3FCD400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 951754, 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 { 61137, 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 {
                  "10366900 7 18409446998834446465",
                  "11045977 3 18186801409295863618",
                  "11089746 13 18411416198574566854",
                  "12166972 35 17560796649970074080",
                  "12236239 1 17846494841925833903",
                  "12403260 363 18339069385649289483",
                  "12645989 146 18272932726235899942",
                  "13140716 1 18262251000483535152",
                  "13402501 40 18408880771789550693",
                  "13583140 156 17895193345833805082",
                  "13941219 33 8286207162559822435",
                  "14178342 30 17967829248601863371",
                  "14466204 15 18339359661399183304",
                  "14790565 3 18408611362098518092",
                  "15183329 4 18410575068332496822",
                  "17844677 252 18411427241246669092",
                  "1813 80 12967128341413976411",
                  "21033648 29 18189608526921851264",
                  "21279426 13 18267871575888025838",
                  "21315763 129 18343580712102414252",
                  "23559900 14 18266167512900411485",
                  "23569943 247 17343239428695165166",
                  "2838139 119 18411134723481642733",
                  "335352 9 18409727370901335158",
                  "3380486 145 18120668082967246299",
                  "3633792 109 18261941973982529285",
                  "392239 28 18337971068402276065",
                  "4015057 19 18341044211591378657",
                  "460360 51 18266482944094013330",
                  "497634 4 16630535046286662557",
                  "5081480 168 17127654962172847636",
                  "508706 21 18334583407998863116",
                  "5104073 3 18333732451161582752",
                  "59755656 215 17968088699339883390",
                  "59755656 520 17531234081172216055",
                  "6328613 192 18260557753626579108",
                  "6371009 1 18410844460896693552",
                  "9981440 41 18408318895846758299"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 57808, 10, -2 },
                  { 1385, 10, -2 },
                  { 34, 10, -1 },
                  { 153, 10, -2 },
                  { 541, 10, -2 },
                  { 21, 10, -1 },
                  { 71, 10, -2 },
                  { 181, 10, -2 },
                  { -293, 10, -2 },
                  { -87, 10, -2 },
                  { 125, 10, -2 },
                  { -253, 10, -2 },
                  { -84, 10, -2 },
                  { 5, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1242058, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3178, 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 "2010.05.05"
            },
            value ivec {
              1,
              5,
              7,
              8,
              6,
              2,
              9,
              4,
              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 {
          "30",
          "1 -0.68",
          "10 0.14",
          "12 0.27",
          "13 0.48",
          "14 0.33",
          "15 0.27",
          "18 -0.14",
          "19 -0.12",
          "2 -0.36",
          "20 0.18",
          "22 0.08",
          "23 -0.15",
          "24 0.71",
          "25 -0.07",
          "26 -0.15",
          "27 -0.15",
          "28 0.28",
          "29 0.28",
          "3 -0.43",
          "30 0.28",
          "4 -0.36",
          "44 0.4",
          "48 0.15",
          "49 0.15",
          "5 -0.57",
          "50 0.15",
          "51 0.15",
          "6 -0.81",
          "7 -0.63",
          "8 0.33"
        }
      },
      {
        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 { 72, 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 {
          "12",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 21 hydrophobe",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 cation",
          "1 7 acceptor",
          "5 7 13 14 18 20 rings",
          "6 18 20 22 23 26 27 rings",
          "6 6 8 13 14 15 16 rings",
          "6 6 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}