PC-Compounds ::= {
  {
    id {
      id cid 1469444
    },
    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 {
        cl,
        s,
        f,
        f,
        f,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        4,
        5,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27
      },
      aid2 {
        29,
        6,
        7,
        8,
        19,
        28,
        28,
        28,
        14,
        15,
        11,
        16,
        17,
        17,
        18,
        12,
        13,
        30,
        14,
        31,
        32,
        15,
        33,
        34,
        35,
        36,
        37,
        38,
        18,
        20,
        39,
        21,
        24,
        25,
        22,
        40,
        23,
        41,
        23,
        42,
        28,
        26,
        43,
        27,
        44,
        29,
        45,
        29,
        46
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
          45,
          46
        },
        conformers {
          {
            x {
              { 55059, 10, -4 },
              { 44073, 10, -4 },
              { -63616, 10, -4 },
              { -72211, 10, -4 },
              { -71474, 10, -4 },
              { 48438, 10, -4 },
              { 49055, 10, -4 },
              { 26935, 10, -4 },
              { -15676, 10, -4 },
              { -33978, 10, -4 },
              { -1394, 10, -4 },
              { 6138, 10, -4 },
              { 549, 10, -3 },
              { 20892, 10, -4 },
              { 20259, 10, -4 },
              { -26107, 10, -4 },
              { -20842, 10, -4 },
              { -37447, 10, -4 },
              { 4719, 10, -3 },
              { -26619, 10, -4 },
              { -50135, 10, -4 },
              { -3933, 10, -3 },
              { -50892, 10, -4 },
              { 48696, 10, -4 },
              { 48064, 10, -4 },
              { 51143, 10, -4 },
              { 50512, 10, -4 },
              { -64273, 10, -4 },
              { 52052, 10, -4 },
              { -804, 10, -4 },
              { 5302, 10, -4 },
              { 1614, 10, -4 },
              { 511, 10, -4 },
              { 4608, 10, -4 },
              { 21714, 10, -4 },
              { 25956, 10, -4 },
              { 24822, 10, -4 },
              { 212, 10, -2 },
              { -14665, 10, -4 },
              { -17712, 10, -4 },
              { -59124, 10, -4 },
              { -39996, 10, -4 },
              { 48012, 10, -4 },
              { 46859, 10, -4 },
              { 52313, 10, -4 },
              { 51181, 10, -4 }
            },
            y {
              { -45027, 10, -4 },
              { 16538, 10, -4 },
              { -27719, 10, -4 },
              { -10091, 10, -4 },
              { -11687, 10, -4 },
              { 21436, 10, -4 },
              { 22344, 10, -4 },
              { 16499, 10, -4 },
              { 13306, 10, -4 },
              { 25759, 10, -4 },
              { 999, 10, -3 },
              { 13939, 10, -4 },
              { 1593, 10, -3 },
              { 10146, 10, -4 },
              { 12101, 10, -4 },
              { 4456, 10, -4 },
              { 25886, 10, -4 },
              { 12478, 10, -4 },
              { -827, 10, -4 },
              { -9446, 10, -4 },
              { 6443, 10, -4 },
              { -15284, 10, -4 },
              { -75, 10, -2 },
              { -7078, 10, -4 },
              { -7924, 10, -4 },
              { -20804, 10, -4 },
              { -2165, 10, -3 },
              { -14125, 10, -4 },
              { -28091, 10, -4 },
              { -926, 10, -4 },
              { 24753, 10, -4 },
              { 9027, 10, -4 },
              { 12421, 10, -4 },
              { 2687, 10, -3 },
              { -756, 10, -4 },
              { 13634, 10, -4 },
              { 17012, 10, -4 },
              { 1263, 10, -4 },
              { 34747, 10, -4 },
              { -15578, 10, -4 },
              { 12494, 10, -4 },
              { -26107, 10, -4 },
              { -1603, 10, -4 },
              { -3111, 10, -4 },
              { -25691, 10, -4 },
              { -27202, 10, -4 }
            },
            z {
              { -1117, 10, -4 },
              { 752, 10, -4 },
              { 1496, 10, -4 },
              { 10757, 10, -4 },
              { -10917, 10, -4 },
              { 13646, 10, -4 },
              { -11525, 10, -4 },
              { 314, 10, -4 },
              { -525, 10, -4 },
              { -1969, 10, -4 },
              { 101, 10, -4 },
              { -12709, 10, -4 },
              { 125, 10, -2 },
              { -11768, 10, -4 },
              { 1292, 10, -3 },
              { -9, 10, -3 },
              { -1649, 10, -4 },
              { -1008, 10, -4 },
              { 224, 10, -4 },
              { 994, 10, -4 },
              { -853, 10, -4 },
              { 1133, 10, -4 },
              { 228, 10, -4 },
              { -12045, 10, -4 },
              { 12091, 10, -4 },
              { -12462, 10, -4 },
              { 11676, 10, -4 },
              { 41, 10, -3 },
              { -602, 10, -4 },
              { 979, 10, -4 },
              { -14392, 10, -4 },
              { -21409, 10, -4 },
              { 21621, 10, -4 },
              { 12424, 10, -4 },
              { -11212, 10, -4 },
              { -20825, 10, -4 },
              { 21569, 10, -4 },
              { 14156, 10, -4 },
              { -2194, 10, -4 },
              { 1702, 10, -4 },
              { -1557, 10, -4 },
              { 1969, 10, -4 },
              { -21396, 10, -4 },
              { 21747, 10, -4 },
              { -22101, 10, -4 },
              { 20997, 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 "00166C0400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 437693, 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 { 35647, 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 {
                  "10595046 47 18335425681562167932",
                  "11443803 9 17824266132678468836",
                  "117089 54 17770230353989019670",
                  "11796584 16 18267300933231562472",
                  "11963148 33 18268987772673261655",
                  "12107183 9 17979642234380911936",
                  "12236239 1 17604142718584522373",
                  "12623949 98 18341055142651912422",
                  "12633257 1 16773797056099165933",
                  "13073987 5 18273495667346796024",
                  "13533116 47 18410856581404769984",
                  "13551218 46 18412825793972094799",
                  "1361 4 18410294752301266939",
                  "13782708 43 18343861117668937901",
                  "14118638 360 18412547626099453740",
                  "14211702 104 18334299798845386819",
                  "14216079 64 18411417324330849359",
                  "14251740 57 18409728431378273314",
                  "14251751 18 18339358553176262394",
                  "14347332 77 18408039585428075733",
                  "14910302 57 18260823761708807332",
                  "15001296 14 18041838527350531835",
                  "15183329 4 18259985976586728427",
                  "15352257 5 18412265055937360907",
                  "15475509 35 18272645753869913738",
                  "15510800 12 17916307126442429382",
                  "16990366 60 18196087734866929130",
                  "17492 89 18339642240103477832",
                  "17857418 61 18409165489545268724",
                  "1813 80 17385441025055762780",
                  "1979834 28 16845292696943230766",
                  "19958102 18 17968087625729837311",
                  "20281389 69 10303821981965789269",
                  "20691028 202 9367354725875911047",
                  "20775438 99 17894916261042106722",
                  "21033648 29 14261360111467843465",
                  "21130935 74 18342740736927277475",
                  "21344244 181 18040723575415794571",
                  "21641784 216 14635143491196993919",
                  "23522609 53 18125754316077856753",
                  "23559900 14 18410848837342066441",
                  "2748736 6 9439401298758582787",
                  "29717793 49 17822289115205728349",
                  "3004659 81 18408888421637533372",
                  "33382 64 18341897393948946496",
                  "34797466 226 17385725845574580829",
                  "394071 54 15482376647700135144",
                  "439807 62 18410014308063686975",
                  "44062 13 18192430775527887036",
                  "465052 167 18130790023734755460",
                  "50009960 94 18117820141550958234",
                  "5104073 3 18060702758106628840",
                  "6441014 3 17547570380135807574",
                  "7970288 3 18193838365492595151",
                  "960060 61 17531541880187327428"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 55402, 10, -2 },
                  { 19, 10, 0 },
                  { 383, 10, -2 },
                  { 119, 10, -2 },
                  { 1636, 10, -2 },
                  { 268, 10, -2 },
                  { 3, 10, -2 },
                  { 1578, 10, -2 },
                  { 1, 10, -2 },
                  { -419, 10, -2 },
                  { -3, 10, -2 },
                  { -13, 10, -1 },
                  { -18, 10, -2 },
                  { 42, 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 { 1187139, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3111, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              37,
              8,
              19,
              14,
              16,
              21,
              34,
              39,
              41,
              13,
              24,
              44,
              22,
              11,
              42,
              33,
              26,
              43,
              10,
              20,
              28,
              3,
              38,
              35,
              29,
              25,
              30,
              15,
              18,
              32,
              36,
              4,
              17,
              9,
              31,
              2,
              27,
              5,
              23,
              12,
              40,
              6,
              7
            }
          }
        }
      }
    },
    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 -0.57",
          "11 0.26",
          "14 0.36",
          "15 0.36",
          "16 -0.15",
          "17 0.04",
          "18 0.23",
          "19 -0.01",
          "2 1.45",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.14",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 1.16",
          "29 0.18",
          "3 -0.34",
          "39 0.15",
          "4 -0.34",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "5 -0.34",
          "6 -0.65",
          "7 -0.65",
          "8 -0.85",
          "9 0.05"
        }
      },
      {
        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 { 52, 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 {
          "7",
          "1 6 acceptor",
          "1 7 acceptor",
          "3 9 10 17 cation",
          "5 9 10 16 17 18 rings",
          "6 16 18 20 21 22 23 rings",
          "6 19 24 25 26 27 29 rings",
          "6 8 11 12 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      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 1
    }
  }
}