PC-Compounds ::= {
  {
    id {
      id cid 54755856
    },
    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
      },
      element {
        o,
        o,
        o,
        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,
        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
      },
      charge {
        {
          aid 5,
          value -1
        },
        {
          aid 8,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        27,
        27,
        29,
        30,
        30,
        31
      },
      aid2 {
        12,
        16,
        14,
        19,
        28,
        32,
        8,
        8,
        17,
        28,
        55,
        26,
        32,
        60,
        61,
        11,
        13,
        33,
        34,
        14,
        35,
        36,
        15,
        18,
        37,
        20,
        38,
        39,
        40,
        41,
        21,
        42,
        43,
        17,
        23,
        25,
        44,
        45,
        46,
        24,
        26,
        47,
        48,
        49,
        50,
        51,
        52,
        24,
        28,
        30,
        27,
        53,
        54,
        29,
        56,
        31,
        29,
        32,
        57,
        31,
        58,
        59
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 1,
        top 15,
        bottom 18,
        below 37,
        parity any,
        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
        },
        conformers {
          {
            x {
              { 21092, 10, -4 },
              { -36462, 10, -4 },
              { 11324, 10, -4 },
              { 71353, 10, -4 },
              { -57361, 10, -4 },
              { -57283, 10, -4 },
              { 11639, 10, -4 },
              { -51262, 10, -4 },
              { 75872, 10, -4 },
              { -44188, 10, -4 },
              { -46317, 10, -4 },
              { 21596, 10, -4 },
              { -56571, 10, -4 },
              { -33881, 10, -4 },
              { 17356, 10, -4 },
              { 29938, 10, -4 },
              { 25489, 10, -4 },
              { 12388, 10, -4 },
              { -29952, 10, -4 },
              { -54372, 10, -4 },
              { 26177, 10, -4 },
              { -9145, 10, -4 },
              { 43612, 10, -4 },
              { -16003, 10, -4 },
              { 34715, 10, -4 },
              { -37042, 10, -4 },
              { 52836, 10, -4 },
              { 5395, 10, -4 },
              { 48387, 10, -4 },
              { -16236, 10, -4 },
              { -30185, 10, -4 },
              { 67092, 10, -4 },
              { -41813, 10, -4 },
              { -35581, 10, -4 },
              { -54784, 10, -4 },
              { -49021, 10, -4 },
              { 3172, 10, -3 },
              { -59075, 10, -4 },
              { -65157, 10, -4 },
              { -25441, 10, -4 },
              { -31286, 10, -4 },
              { 7022, 10, -4 },
              { 17647, 10, -4 },
              { 2167, 10, -4 },
              { 15677, 10, -4 },
              { 12163, 10, -4 },
              { -46056, 10, -4 },
              { -52143, 10, -4 },
              { -63354, 10, -4 },
              { 36662, 10, -4 },
              { 23075, 10, -4 },
              { 25472, 10, -4 },
              { 47037, 10, -4 },
              { -10788, 10, -4 },
              { 581, 10, -3 },
              { 32096, 10, -4 },
              { 5498, 10, -3 },
              { -11088, 10, -4 },
              { -35579, 10, -4 },
              { 7328, 10, -3 },
              { 85873, 10, -4 }
            },
            y {
              { -15598, 10, -4 },
              { 986, 10, -4 },
              { 34345, 10, -4 },
              { -12109, 10, -4 },
              { 27478, 10, -4 },
              { 18662, 10, -4 },
              { 10936, 10, -4 },
              { 2306, 10, -3 },
              { 10357, 10, -4 },
              { -33611, 10, -4 },
              { -2008, 10, -3 },
              { -25104, 10, -4 },
              { -42477, 10, -4 },
              { -11345, 10, -4 },
              { -38805, 10, -4 },
              { -5243, 10, -4 },
              { 7968, 10, -4 },
              { -20459, 10, -4 },
              { 12044, 10, -4 },
              { -56085, 10, -4 },
              { -43505, 10, -4 },
              { 23325, 10, -4 },
              { -8004, 10, -4 },
              { 1219, 10, -3 },
              { 18417, 10, -4 },
              { 23034, 10, -4 },
              { 2445, 10, -4 },
              { 23467, 10, -4 },
              { 15656, 10, -4 },
              { 34314, 10, -4 },
              { 34169, 10, -4 },
              { -429, 10, -4 },
              { -3211, 10, -3 },
              { -38662, 10, -4 },
              { -14832, 10, -4 },
              { -21475, 10, -4 },
              { -26103, 10, -4 },
              { -43871, 10, -4 },
              { -37591, 10, -4 },
              { -16283, 10, -4 },
              { -9719, 10, -4 },
              { -38325, 10, -4 },
              { -46215, 10, -4 },
              { -19019, 10, -4 },
              { -10816, 10, -4 },
              { -2769, 10, -3 },
              { -61373, 10, -4 },
              { -55075, 10, -4 },
              { -62255, 10, -4 },
              { -44067, 10, -4 },
              { -53477, 10, -4 },
              { -36786, 10, -4 },
              { -18304, 10, -4 },
              { 3687, 10, -4 },
              { 2668, 10, -4 },
              { 28891, 10, -4 },
              { 24243, 10, -4 },
              { 43067, 10, -4 },
              { 42803, 10, -4 },
              { 20132, 10, -4 },
              { 8611, 10, -4 }
            },
            z {
              { 2441, 10, -4 },
              { -901, 10, -3 },
              { -153, 10, -4 },
              { 1543, 10, -4 },
              { -9292, 10, -4 },
              { 10811, 10, -4 },
              { 1437, 10, -4 },
              { 731, 10, -4 },
              { 721, 10, -4 },
              { 3438, 10, -4 },
              { -3313, 10, -4 },
              { -8177, 10, -4 },
              { 215, 10, -3 },
              { -2442, 10, -4 },
              { -2844, 10, -4 },
              { 1897, 10, -4 },
              { 14, 10, -2 },
              { -19381, 10, -4 },
              { -4184, 10, -4 },
              { 8566, 10, -4 },
              { 8648, 10, -4 },
              { 673, 10, -4 },
              { 1855, 10, -4 },
              { -418, 10, -3 },
              { 86, 10, -3 },
              { 665, 10, -4 },
              { 1318, 10, -4 },
              { 692, 10, -4 },
              { 82, 10, -3 },
              { 5523, 10, -4 },
              { 5517, 10, -4 },
              { 1271, 10, -4 },
              { 1404, 10, -3 },
              { -1115, 10, -4 },
              { 1286, 10, -4 },
              { -13855, 10, -4 },
              { -12288, 10, -4 },
              { -8431, 10, -4 },
              { 69, 10, -2 },
              { -7394, 10, -4 },
              { 81, 10, -2 },
              { 807, 10, -4 },
              { -10915, 10, -4 },
              { -15705, 10, -4 },
              { -23397, 10, -4 },
              { -27592, 10, -4 },
              { 38, 10, -2 },
              { 19236, 10, -4 },
              { 754, 10, -3 },
              { 5554, 10, -4 },
              { 1193, 10, -3 },
              { 17258, 10, -4 },
              { 2476, 10, -4 },
              { -848, 10, -3 },
              { 2417, 10, -4 },
              { 513, 10, -4 },
              { 398, 10, -4 },
              { 9399, 10, -4 },
              { 9338, 10, -4 },
              { 429, 10, -4 },
              { 608, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.05"
                },
                value sval "0343821000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 103493, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 66055, 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 {
                  "10616163 171 18342736286723934764",
                  "10675989 125 15387802519819928751",
                  "11135926 11 18337944576870057196",
                  "117089 54 18266184005253412603",
                  "11963148 33 18261390010276532322",
                  "12107183 9 17118327598412516912",
                  "13631057 29 18342452655652607264",
                  "13911852 28 17907014333753896127",
                  "14725015 67 18194117641229772651",
                  "14790565 3 18411981373906980148",
                  "14866123 147 18411141377288084011",
                  "15320467 1 15168263316569690419",
                  "15483637 11 18409729582387719891",
                  "16993438 75 18188497989839350474",
                  "17492 89 18193836166284638725",
                  "22311459 1 18340205198183448137",
                  "23559900 14 18342446050009451688",
                  "4073 2 18411139108775237656",
                  "484989 97 18342461478533155264",
                  "5309563 4 18194964282632067379",
                  "59755656 215 18267302041417748484"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 60839, 10, -2 },
                  { 1659, 10, -2 },
                  { 685, 10, -2 },
                  { 91, 10, -2 },
                  { 807, 10, -2 },
                  { 656, 10, -2 },
                  { 22, 10, -2 },
                  { 612, 10, -2 },
                  { -193, 10, -2 },
                  { -115, 10, -1 },
                  { -14, 10, -1 },
                  { -32, 10, -2 },
                  { 4, 10, -1 },
                  { 94, 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 { 1265658, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3467, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.01.05"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              20,
              31,
              21,
              36,
              44,
              33,
              24,
              27,
              9,
              34,
              43,
              42,
              41,
              37,
              28,
              29,
              17,
              15,
              18,
              23,
              22,
              32,
              39,
              38,
              11,
              35,
              13,
              19,
              10,
              5,
              14,
              40,
              26,
              30,
              3,
              8,
              16,
              7,
              4,
              12,
              2,
              25,
              6
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "34",
          "1 -0.36",
          "12 0.28",
          "14 0.28",
          "16 0.08",
          "17 0.12",
          "19 0.08",
          "2 -0.36",
          "22 0.09",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 0.13",
          "27 0.09",
          "28 0.54",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 0.54",
          "4 -0.57",
          "5 -0.52",
          "53 0.15",
          "54 0.15",
          "55 0.37",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.52",
          "60 0.37",
          "61 0.37",
          "7 -0.55",
          "8 0.91",
          "9 -0.8"
        }
      },
      {
        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 { 13, 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 {
          "13",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 20 hydrophobe",
          "1 21 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 5 anion",
          "1 6 acceptor",
          "1 7 donor",
          "1 9 donor",
          "6 16 17 23 25 27 29 rings",
          "6 19 22 24 26 30 31 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 7
    }
  }
}