PC-Compounds ::= {
  {
    id {
      id cid 46920341
    },
    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
      },
      element {
        cl,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        25,
        25,
        25,
        26,
        26,
        26
      },
      aid2 {
        24,
        12,
        25,
        18,
        26,
        16,
        7,
        10,
        29,
        13,
        16,
        30,
        9,
        9,
        12,
        14,
        11,
        11,
        16,
        27,
        17,
        15,
        20,
        19,
        28,
        21,
        22,
        18,
        31,
        19,
        32,
        23,
        33,
        24,
        34,
        35,
        36,
        37,
        24,
        38,
        39,
        40,
        41,
        42,
        43,
        44
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { -82135, 10, -4 },
              { 25611, 10, -4 },
              { 67408, 10, -4 },
              { -24652, 10, -4 },
              { 3676, 10, -4 },
              { -24363, 10, -4 },
              { 16914, 10, -4 },
              { 30425, 10, -4 },
              { 17657, 10, -4 },
              { -3905, 10, -4 },
              { 4993, 10, -4 },
              { 34033, 10, -4 },
              { -38133, 10, -4 },
              { 39245, 10, -4 },
              { -42278, 10, -4 },
              { -18167, 10, -4 },
              { 46463, 10, -4 },
              { 55284, 10, -4 },
              { 51675, 10, -4 },
              { -47594, 10, -4 },
              { -55884, 10, -4 },
              { -32356, 10, -4 },
              { -612, 10, -2 },
              { -65345, 10, -4 },
              { 26697, 10, -4 },
              { 75931, 10, -4 },
              { 2824, 10, -4 },
              { 36599, 10, -4 },
              { 502, 10, -4 },
              { -18143, 10, -4 },
              { 49289, 10, -4 },
              { 58033, 10, -4 },
              { -45234, 10, -4 },
              { -59148, 10, -4 },
              { -26219, 10, -4 },
              { -259, 10, -2 },
              { -37269, 10, -4 },
              { -68472, 10, -4 },
              { 36541, 10, -4 },
              { 25007, 10, -4 },
              { 19062, 10, -4 },
              { 71508, 10, -4 },
              { 78781, 10, -4 },
              { 85135, 10, -4 }
            },
            y {
              { 11627, 10, -4 },
              { 9089, 10, -4 },
              { 15078, 10, -4 },
              { -24996, 10, -4 },
              { -25836, 10, -4 },
              { -1636, 10, -4 },
              { -23529, 10, -4 },
              { -3644, 10, -4 },
              { -1024, 10, -3 },
              { -14536, 10, -4 },
              { -4111, 10, -4 },
              { 5807, 10, -4 },
              { 1688, 10, -4 },
              { -6802, 10, -4 },
              { 14981, 10, -4 },
              { -14307, 10, -4 },
              { 12097, 10, -4 },
              { 8936, 10, -4 },
              { -515, 10, -4 },
              { -8529, 10, -4 },
              { 18055, 10, -4 },
              { 2612, 10, -3 },
              { -5454, 10, -4 },
              { 7838, 10, -4 },
              { 1444, 10, -4 },
              { 11377, 10, -4 },
              { 6439, 10, -4 },
              { -14114, 10, -4 },
              { -35417, 10, -4 },
              { 6347, 10, -4 },
              { 19472, 10, -4 },
              { -3433, 10, -4 },
              { -19049, 10, -4 },
              { 2841, 10, -3 },
              { 25092, 10, -4 },
              { 26261, 10, -4 },
              { 35898, 10, -4 },
              { -1351, 10, -3 },
              { 2889, 10, -4 },
              { -9191, 10, -4 },
              { 4954, 10, -4 },
              { 13986, 10, -4 },
              { 815, 10, -4 },
              { 17226, 10, -4 }
            },
            z {
              { 1641, 10, -4 },
              { -18387, 10, -4 },
              { 3602, 10, -4 },
              { -675, 10, -4 },
              { -479, 10, -4 },
              { 1532, 10, -4 },
              { -263, 10, -4 },
              { 1429, 10, -4 },
              { 864, 10, -4 },
              { 464, 10, -4 },
              { 1366, 10, -4 },
              { -8176, 10, -4 },
              { 1568, 10, -4 },
              { 11765, 10, -4 },
              { 2415, 10, -4 },
              { 462, 10, -4 },
              { -7446, 10, -4 },
              { 2887, 10, -4 },
              { 12493, 10, -4 },
              { 74, 10, -3 },
              { 2438, 10, -4 },
              { 332, 10, -3 },
              { 766, 10, -4 },
              { 1615, 10, -4 },
              { -30372, 10, -4 },
              { 14432, 10, -4 },
              { 2272, 10, -4 },
              { 19372, 10, -4 },
              { -1296, 10, -4 },
              { 2286, 10, -4 },
              { -14918, 10, -4 },
              { 20781, 10, -4 },
              { 115, 10, -4 },
              { 3099, 10, -4 },
              { 12331, 10, -4 },
              { -5525, 10, -4 },
              { 3869, 10, -4 },
              { 131, 10, -4 },
              { -34935, 10, -4 },
              { -28418, 10, -4 },
              { -37369, 10, -4 },
              { 24106, 10, -4 },
              { 13881, 10, -4 },
              { 13444, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "02CBF29500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 895331, 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 { 45673, 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 18260548922498357931",
                  "10162869 55 17748823060295759567",
                  "10670039 82 18264508203360973580",
                  "10688039 33 15936405624318994500",
                  "10693767 8 12318920015162179644",
                  "11724838 91 18113900489776290323",
                  "12107183 9 18263070042985656162",
                  "12236239 1 18114178657211367458",
                  "12422481 6 17676762072595143932",
                  "12596602 18 17458346351390798577",
                  "12633257 1 16153709872939040922",
                  "12760667 363 8070027762122988323",
                  "12788726 201 17536334865389055883",
                  "12838862 33 18338782469281954301",
                  "13402501 40 18130784581252237960",
                  "13540713 5 16879926389726599478",
                  "13668630 136 9655578513199209065",
                  "13685833 64 10737286839786415986",
                  "14251764 18 17967811678286021280",
                  "14294032 229 18130506452603923599",
                  "15131766 46 15721671145243357799",
                  "15348495 7 14924239256531322217",
                  "15419008 145 18114729444646153464",
                  "15537594 2 12031792448349661485",
                  "15840311 113 18113338639767234732",
                  "15961568 22 18409731733807704253",
                  "17980427 23 18261669389387765326",
                  "18608769 82 18341895242814032979",
                  "19611394 137 18042980950634820779",
                  "20281389 69 18409163307886563944",
                  "20554085 129 17774990298659784770",
                  "21150785 3 16056878044418117973",
                  "21298829 104 18339645543065769017",
                  "21521239 73 12175634997035421324",
                  "22149856 69 18266766622863649427",
                  "23016692 55 9439404631267699331",
                  "23035841 295 9295292746085075489",
                  "23559900 14 18124598583233035203",
                  "306946 40 16773505695300341648",
                  "3411729 13 18410007707248060274",
                  "3472631 163 18272934968240612900",
                  "34797466 226 17632582634887765517",
                  "38570 142 16807607034780194270",
                  "4073 2 18259989292138756715",
                  "4098825 35 15912781474666761793",
                  "44249763 50 17345454028857172962",
                  "465052 167 8142080978950912418",
                  "474 4 17676498254181630735",
                  "5104073 3 18189342286368427739",
                  "513532 50 18200324229928788902",
                  "5385378 56 18334009459193541722",
                  "57634706 306 15553865824634080626",
                  "59682541 35 18335425690742056867",
                  "59682541 52 16702030725263024950",
                  "6371009 1 18334857225444777661",
                  "653340 110 18192149283034515788",
                  "7970288 3 8935004763201029272",
                  "960060 61 12895067414296771123",
                  "9981440 41 18333739017945662395"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 50439, 10, -2 },
                  { 204, 10, -1 },
                  { 228, 10, -2 },
                  { 135, 10, -2 },
                  { 869, 10, -2 },
                  { 5, 10, -1 },
                  { -113, 10, -2 },
                  { -124, 10, -1 },
                  { 538, 10, -2 },
                  { 115, 10, -2 },
                  { 16, 10, -2 },
                  { -266, 10, -2 },
                  { -26, 10, -2 },
                  { -17, 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 { 1086156, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2805, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              24,
              34,
              23,
              62,
              45,
              4,
              22,
              50,
              37,
              33,
              57,
              29,
              42,
              13,
              17,
              56,
              44,
              27,
              10,
              41,
              26,
              3,
              11,
              35,
              2,
              47,
              38,
              28,
              12,
              43,
              21,
              9,
              5,
              61,
              53,
              31,
              19,
              36,
              14,
              52,
              39,
              6,
              40,
              51,
              8,
              18,
              16,
              20,
              63,
              30,
              48,
              32,
              15,
              59,
              7,
              60,
              46,
              58,
              55,
              49,
              25,
              54
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "35",
          "1 -0.18",
          "10 -0.24",
          "11 -0.15",
          "12 0.08",
          "13 0.12",
          "14 -0.15",
          "15 -0.14",
          "16 0.71",
          "17 -0.15",
          "18 0.08",
          "19 -0.15",
          "2 -0.36",
          "20 -0.15",
          "21 -0.15",
          "22 0.14",
          "23 -0.15",
          "24 0.18",
          "25 0.28",
          "26 0.28",
          "27 0.15",
          "28 0.15",
          "29 0.27",
          "3 -0.36",
          "30 0.37",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "38 0.15",
          "4 -0.57",
          "5 0.3",
          "6 -0.55",
          "7 -0.71",
          "8 0.05",
          "9 0.23"
        }
      },
      {
        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 { 6, 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 {
          "9",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 donor",
          "1 7 acceptor",
          "5 5 7 9 10 11 rings",
          "6 13 15 20 21 23 24 rings",
          "6 8 12 14 17 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 7
    }
  }
}