PC-Compounds ::= {
  {
    id {
      id cid 3001028
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        3,
        4,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23
      },
      aid2 {
        3,
        4,
        5,
        6,
        15,
        24,
        46,
        8,
        9,
        12,
        25,
        11,
        15,
        17,
        10,
        14,
        26,
        13,
        18,
        27,
        13,
        28,
        29,
        16,
        30,
        31,
        32,
        33,
        19,
        34,
        35,
        16,
        36,
        37,
        38,
        39,
        40,
        20,
        21,
        20,
        41,
        42,
        22,
        23,
        43,
        24,
        44,
        24,
        45
      },
      order {
        single,
        single,
        double,
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 8,
        top 12,
        bottom 9,
        below 25,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 7,
        top 15,
        bottom 11,
        below 17,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 7,
        top 10,
        bottom 14,
        below 26,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 9,
        top 18,
        bottom 13,
        below 27,
        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
        },
        conformers {
          {
            x {
              { 54962, 10, -4 },
              { -6049, 10, -3 },
              { 46997, 10, -4 },
              { 70489, 10, -4 },
              { 50318, 10, -4 },
              { 54337, 10, -4 },
              { -31884, 10, -4 },
              { -37117, 10, -4 },
              { -16769, 10, -4 },
              { -9911, 10, -4 },
              { -31123, 10, -4 },
              { -41212, 10, -4 },
              { -15721, 10, -4 },
              { -11298, 10, -4 },
              { -51979, 10, -4 },
              { -55066, 10, -4 },
              { -34766, 10, -4 },
              { 5294, 10, -4 },
              { 3559, 10, -4 },
              { 11477, 10, -4 },
              { 13517, 10, -4 },
              { 25506, 10, -4 },
              { 2744, 10, -3 },
              { 33439, 10, -4 },
              { -33791, 10, -4 },
              { -14256, 10, -4 },
              { -12363, 10, -4 },
              { -34695, 10, -4 },
              { -34465, 10, -4 },
              { -40632, 10, -4 },
              { -39041, 10, -4 },
              { -1197, 10, -3 },
              { -12189, 10, -4 },
              { -16559, 10, -4 },
              { -12784, 10, -4 },
              { -59484, 10, -4 },
              { -61756, 10, -4 },
              { -24164, 10, -4 },
              { -39344, 10, -4 },
              { -39307, 10, -4 },
              { 4676, 10, -4 },
              { 7762, 10, -4 },
              { 9267, 10, -4 },
              { 30245, 10, -4 },
              { 33514, 10, -4 },
              { 73905, 10, -4 }
            },
            y {
              { -1717, 10, -4 },
              { -12741, 10, -4 },
              { 692, 10, -4 },
              { 1809, 10, -4 },
              { 8, 10, -1 },
              { -15892, 10, -4 },
              { 6662, 10, -4 },
              { -6512, 10, -4 },
              { 7969, 10, -4 },
              { -3689, 10, -4 },
              { -1805, 10, -3 },
              { 17333, 10, -4 },
              { -17482, 10, -4 },
              { 21283, 10, -4 },
              { -3987, 10, -4 },
              { 1089, 10, -3 },
              { -8388, 10, -4 },
              { -259, 10, -3 },
              { 22407, 10, -4 },
              { 9884, 10, -4 },
              { -13702, 10, -4 },
              { 10815, 10, -4 },
              { -1262, 10, -3 },
              { -374, 10, -4 },
              { 6527, 10, -4 },
              { 7275, 10, -4 },
              { -2441, 10, -4 },
              { -17724, 10, -4 },
              { -27695, 10, -4 },
              { 26765, 10, -4 },
              { 19487, 10, -4 },
              { -20188, 10, -4 },
              { -25296, 10, -4 },
              { 29763, 10, -4 },
              { 22011, 10, -4 },
              { 1339, 10, -3 },
              { 13671, 10, -4 },
              { -8783, 10, -4 },
              { -426, 10, -4 },
              { -17778, 10, -4 },
              { 247, 10, -2 },
              { 30833, 10, -4 },
              { -23429, 10, -4 },
              { 20399, 10, -4 },
              { -21408, 10, -4 },
              { -223, 10, -3 }
            },
            z {
              { 7514, 10, -4 },
              { 1687, 10, -4 },
              { -6673, 10, -4 },
              { 3918, 10, -4 },
              { 17243, 10, -4 },
              { 1057, 10, -3 },
              { -1808, 10, -4 },
              { 4289, 10, -4 },
              { -11, 10, -4 },
              { -7795, 10, -4 },
              { -3676, 10, -4 },
              { 3806, 10, -4 },
              { -3623, 10, -4 },
              { -5175, 10, -4 },
              { 2512, 10, -4 },
              { 2221, 10, -4 },
              { 19395, 10, -4 },
              { -7122, 10, -4 },
              { -1877, 10, -4 },
              { -4755, 10, -4 },
              { -9707, 10, -4 },
              { -452, 10, -3 },
              { -9524, 10, -4 },
              { -6888, 10, -4 },
              { -12681, 10, -4 },
              { 10651, 10, -4 },
              { -18459, 10, -4 },
              { -14054, 10, -4 },
              { 339, 10, -4 },
              { -1714, 10, -4 },
              { 14323, 10, -4 },
              { 6324, 10, -4 },
              { -10451, 10, -4 },
              { -656, 10, -4 },
              { -16026, 10, -4 },
              { -7467, 10, -4 },
              { 10392, 10, -4 },
              { 22029, 10, -4 },
              { 2536, 10, -3 },
              { 2279, 10, -3 },
              { 88, 10, -2 },
              { -7502, 10, -4 },
              { -11994, 10, -4 },
              { -2498, 10, -4 },
              { -11518, 10, -4 },
              { -4402, 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 "002DCAC400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 683965, 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 { 4583, 10, -2 }
              },
              {
                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 18341608248704003168",
                  "106641 1 18131067181567875866",
                  "10670039 82 10159712304354547642",
                  "10675989 125 16823610069619357349",
                  "11045977 3 17846493760105817200",
                  "11132069 177 18272094893690189887",
                  "11315181 36 18333453162001660029",
                  "11646440 116 18130798875287786873",
                  "11796584 16 16732985336154438250",
                  "12035758 1 18336564737412261241",
                  "12236239 1 17676490548735819868",
                  "12403260 363 18340209695704342261",
                  "12507557 5 18060424620878292585",
                  "12516196 113 18060703892014690217",
                  "12596602 18 18412542107150271098",
                  "12633257 1 18410014376777739734",
                  "12670543 26 7853577919868548728",
                  "12838862 33 18339629071839373477",
                  "13140716 1 18269552917443894524",
                  "13288520 33 11891333149447585007",
                  "13533116 47 17531243933974120010",
                  "13668630 136 15574715781446962922",
                  "13862211 1 18409166632196571143",
                  "13914758 101 17095794444131752071",
                  "14251764 18 18335704969961940980",
                  "14341114 176 18412261714916690512",
                  "14466204 15 18410012096361225497",
                  "14790565 3 17617666896121521388",
                  "15183329 4 9295296062575294472",
                  "15196674 1 18340495478200779167",
                  "15788980 27 18259988175462199852",
                  "17349148 13 16877947105502825634",
                  "17857418 61 17603583019551455666",
                  "1813 80 17385730166754415966",
                  "19489759 90 18259704493510647993",
                  "19784866 140 13479125791842508596",
                  "20567600 247 15213016080860311136",
                  "21033648 29 17489013886510047537",
                  "21130935 74 18272373035868010034",
                  "21267235 1 18339657701748308535",
                  "21421861 104 17969501498666950450",
                  "21637258 2 16515678970199779491",
                  "22079108 93 16487249989241792950",
                  "22122407 14 15697725903482915139",
                  "22182313 1 18198909110923587388",
                  "22224240 67 17918267671448544038",
                  "23198884 109 12175620689734129268",
                  "23366157 5 17899982930201630524",
                  "23402539 116 18411415116126562559",
                  "23559900 14 18269571450586655510",
                  "23569914 152 12545133566786873227",
                  "25147074 1 18197775716224966612",
                  "26918003 58 17894353293211937539",
                  "2838139 119 14333406753191538522",
                  "3004659 81 18186812378621193652",
                  "335352 9 18410577292830436965",
                  "3383291 50 18260834843104720435",
                  "34797466 226 16128662980524961156",
                  "34934 24 18341331111011356199",
                  "350125 39 18412546535531260156",
                  "3545911 37 18059861657802566726",
                  "3680242 22 18335144146249550354",
                  "392239 28 17703793630177529816",
                  "4340502 62 15482676783792671636",
                  "5104073 3 18337963397300846889",
                  "559249 180 18114460085444454593",
                  "59755656 215 18200602402207640926",
                  "59755656 520 14476956779316430804",
                  "7226269 152 18259982648066578401",
                  "9709674 26 18340503222285705479"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 46841, 10, -2 },
                  { 1415, 10, -2 },
                  { 199, 10, -2 },
                  { 116, 10, -2 },
                  { 107, 10, -1 },
                  { 33, 10, -2 },
                  { 43, 10, -2 },
                  { -165, 10, -2 },
                  { 524, 10, -2 },
                  { -107, 10, -2 },
                  { -17, 10, -2 },
                  { 61, 10, -2 },
                  { -21, 10, -2 },
                  { 18, 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 { 1006429, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2609, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              2,
              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 {
          "21",
          "1 1.67",
          "10 0.14",
          "15 0.45",
          "16 0.06",
          "18 -0.14",
          "19 0.14",
          "2 -0.57",
          "20 -0.14",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.08",
          "3 -0.27",
          "4 -0.68",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.5",
          "5 -0.65",
          "6 -0.65",
          "8 0.06"
        }
      },
      {
        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 { 32, 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 2 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "4 1 4 5 6 anion",
          "5 7 8 12 15 16 rings",
          "6 18 20 21 22 23 24 rings",
          "6 7 8 9 10 11 13 rings",
          "6 9 10 14 18 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}