PC-Compounds ::= {
  {
    id {
      id cid 60168953
    },
    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,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71
      },
      element {
        cl,
        o,
        o,
        o,
        o,
        n,
        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,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        28,
        29,
        29,
        30,
        31,
        32,
        32,
        33,
        34,
        34,
        35,
        35,
        36,
        36,
        37,
        38
      },
      aid2 {
        31,
        11,
        17,
        16,
        19,
        63,
        30,
        12,
        14,
        16,
        13,
        21,
        23,
        22,
        30,
        62,
        37,
        38,
        11,
        12,
        15,
        39,
        13,
        40,
        41,
        42,
        43,
        44,
        19,
        20,
        45,
        46,
        47,
        48,
        18,
        18,
        22,
        24,
        49,
        50,
        51,
        52,
        53,
        25,
        54,
        55,
        26,
        56,
        57,
        58,
        27,
        59,
        28,
        29,
        27,
        60,
        61,
        31,
        64,
        32,
        65,
        34,
        33,
        33,
        66,
        67,
        35,
        36,
        37,
        68,
        38,
        69,
        70,
        71
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 11,
        top 15,
        bottom 12,
        below 39,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 2,
        top 10,
        bottom 13,
        below 40,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 6,
        top 19,
        bottom 20,
        below 45,
        parity clockwise,
        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,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71
        },
        conformers {
          {
            x {
              { -23254, 10, -4 },
              { 16212, 10, -4 },
              { 52579, 10, -4 },
              { 62383, 10, -4 },
              { -18259, 10, -4 },
              { 407, 10, -2 },
              { -12572, 10, -4 },
              { -4215, 10, -4 },
              { -50801, 10, -4 },
              { 18182, 10, -4 },
              { 8631, 10, -4 },
              { 29452, 10, -4 },
              { -1715, 10, -4 },
              { 5104, 10, -3 },
              { 10561, 10, -4 },
              { 42445, 10, -4 },
              { 18594, 10, -4 },
              { 31374, 10, -4 },
              { 64281, 10, -4 },
              { 52538, 10, -4 },
              { -21814, 10, -4 },
              { 8488, 10, -4 },
              { -19791, 10, -4 },
              { 3406, 10, -3 },
              { -29629, 10, -4 },
              { 11141, 10, -4 },
              { 23892, 10, -4 },
              { -23533, 10, -4 },
              { -42964, 10, -4 },
              { -16446, 10, -4 },
              { -30772, 10, -4 },
              { -50204, 10, -4 },
              { -44107, 10, -4 },
              { -2837, 10, -3 },
              { -40859, 10, -4 },
              { -27084, 10, -4 },
              { -51661, 10, -4 },
              { -38502, 10, -4 },
              { 22877, 10, -4 },
              { 3757, 10, -4 },
              { 33578, 10, -4 },
              { 25465, 10, -4 },
              { 3446, 10, -4 },
              { -5541, 10, -4 },
              { 47889, 10, -4 },
              { 17593, 10, -4 },
              { 3945, 10, -4 },
              { 4884, 10, -4 },
              { 68611, 10, -4 },
              { 71656, 10, -4 },
              { 56761, 10, -4 },
              { 59216, 10, -4 },
              { 42879, 10, -4 },
              { -16615, 10, -4 },
              { -28606, 10, -4 },
              { -12953, 10, -4 },
              { -2751, 10, -3 },
              { -24483, 10, -4 },
              { 43972, 10, -4 },
              { 3705, 10, -4 },
              { 25961, 10, -4 },
              { -4578, 10, -4 },
              { 71042, 10, -4 },
              { -13231, 10, -4 },
              { -4784, 10, -3 },
              { -60587, 10, -4 },
              { -49872, 10, -4 },
              { -42294, 10, -4 },
              { -17686, 10, -4 },
              { -6161, 10, -3 },
              { -38049, 10, -4 }
            },
            y {
              { -44632, 10, -4 },
              { 8059, 10, -4 },
              { 13118, 10, -4 },
              { -20154, 10, -4 },
              { 24783, 10, -4 },
              { -6921, 10, -4 },
              { -1321, 10, -3 },
              { 22653, 10, -4 },
              { 26986, 10, -4 },
              { -16271, 10, -4 },
              { -4083, 10, -4 },
              { -15454, 10, -4 },
              { -399, 10, -3 },
              { -13413, 10, -4 },
              { -2945, 10, -3 },
              { 6457, 10, -4 },
              { 13994, 10, -4 },
              { 13366, 10, -4 },
              { -13699, 10, -4 },
              { -6271, 10, -4 },
              { -7443, 10, -4 },
              { 21264, 10, -4 },
              { -16758, 10, -4 },
              { 19973, 10, -4 },
              { -18067, 10, -4 },
              { 27705, 10, -4 },
              { 27051, 10, -4 },
              { -25556, 10, -4 },
              { -20426, 10, -4 },
              { 24277, 10, -4 },
              { -35405, 10, -4 },
              { -30274, 10, -4 },
              { -37765, 10, -4 },
              { 25201, 10, -4 },
              { 21296, 10, -4 },
              { 29997, 10, -4 },
              { 22375, 10, -4 },
              { 30686, 10, -4 },
              { -16462, 10, -4 },
              { -4356, 10, -4 },
              { -25393, 10, -4 },
              { -11883, 10, -4 },
              { -6863, 10, -4 },
              { 6087, 10, -4 },
              { -23738, 10, -4 },
              { -37853, 10, -4 },
              { -3164, 10, -3 },
              { -29552, 10, -4 },
              { -3835, 10, -4 },
              { -19494, 10, -4 },
              { 3777, 10, -4 },
              { -11955, 10, -4 },
              { -5362, 10, -4 },
              { -1836, 10, -4 },
              { -314, 10, -4 },
              { -2129, 10, -3 },
              { -24279, 10, -4 },
              { -8049, 10, -4 },
              { 19686, 10, -4 },
              { 33736, 10, -4 },
              { 32218, 10, -4 },
              { 20361, 10, -4 },
              { -20408, 10, -4 },
              { -23546, 10, -4 },
              { -14662, 10, -4 },
              { -32108, 10, -4 },
              { -45404, 10, -4 },
              { 17437, 10, -4 },
              { 33449, 10, -4 },
              { 19434, 10, -4 },
              { 34414, 10, -4 }
            },
            z {
              { -29331, 10, -4 },
              { 10109, 10, -4 },
              { 1388, 10, -4 },
              { -9147, 10, -4 },
              { -21407, 10, -4 },
              { 3015, 10, -4 },
              { 16955, 10, -4 },
              { -2676, 10, -4 },
              { 16124, 10, -4 },
              { 9377, 10, -4 },
              { 86, 10, -2 },
              { -1182, 10, -4 },
              { 19855, 10, -4 },
              { 10997, 10, -4 },
              { 7552, 10, -4 },
              { -723, 10, -4 },
              { -1998, 10, -4 },
              { -7606, 10, -4 },
              { 3393, 10, -4 },
              { 24368, 10, -4 },
              { 7151, 10, -4 },
              { -833, 10, -3 },
              { 29205, 10, -4 },
              { -19628, 10, -4 },
              { -111, 10, -4 },
              { -20413, 10, -4 },
              { -26053, 10, -4 },
              { -10178, 10, -4 },
              { 3233, 10, -4 },
              { -9289, 10, -4 },
              { -16899, 10, -4 },
              { -349, 10, -3 },
              { -13554, 10, -4 },
              { -462, 10, -4 },
              { -5166, 10, -4 },
              { 12527, 10, -4 },
              { 3444, 10, -4 },
              { 20346, 10, -4 },
              { 19297, 10, -4 },
              { -1226, 10, -4 },
              { -331, 10, -3 },
              { -10745, 10, -4 },
              { 29124, 10, -4 },
              { 21873, 10, -4 },
              { 12956, 10, -4 },
              { 7123, 10, -4 },
              { 15956, 10, -4 },
              { -1767, 10, -4 },
              { 1586, 10, -4 },
              { 9061, 10, -4 },
              { 23461, 10, -4 },
              { 30938, 10, -4 },
              { 29454, 10, -4 },
              { -643, 10, -4 },
              { 11957, 10, -4 },
              { 36477, 10, -4 },
              { 27292, 10, -4 },
              { 3393, 10, -3 },
              { -24073, 10, -4 },
              { -25528, 10, -4 },
              { -35382, 10, -4 },
              { 7197, 10, -4 },
              { -13564, 10, -4 },
              { -12965, 10, -4 },
              { 1105, 10, -3 },
              { -887, 10, -4 },
              { -18708, 10, -4 },
              { -15201, 10, -4 },
              { 16685, 10, -4 },
              { 267, 10, -4 },
              { 30526, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "03961AF900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1343903, 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 { 55823, 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 {
                  "10622 236 18263073469646481647",
                  "11513181 2 18337967752714319694",
                  "11578080 2 18059561534151983400",
                  "12156800 1 18268455502029302231",
                  "12422481 6 18263084323165813344",
                  "12788726 201 18124612017958555717",
                  "13140716 1 18114755867031484392",
                  "13911987 19 16743423248923791149",
                  "15297060 5 17987798489493266001",
                  "15361156 5 18188224130297869868",
                  "15444296 7 18335710420977247785",
                  "15484559 13 16960654393348319677",
                  "15968369 153 18262254299071484721",
                  "20737093 15 18048561909303548157",
                  "20764821 26 18040724662020751460",
                  "21033648 29 18341603812197810018",
                  "244849 19 16917079827968149004",
                  "3380486 77 16880721275928738633",
                  "3388396 114 17903362846077739125",
                  "44880168 125 18119805808110892394",
                  "469060 322 16877942724842016023",
                  "5080951 261 18193809627538967306",
                  "563151 248 18339649940636844457",
                  "6287921 2 17694515750032504673",
                  "6700243 42 17485678114423871927",
                  "7471813 234 18263634233598504254"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 74049, 10, -2 },
                  { 1234, 10, -2 },
                  { 562, 10, -2 },
                  { 254, 10, -2 },
                  { 987, 10, -2 },
                  { 143, 10, -2 },
                  { 2, 10, -1 },
                  { 396, 10, -2 },
                  { -15, 10, -1 },
                  { -777, 10, -2 },
                  { 283, 10, -2 },
                  { -35, 10, -2 },
                  { 24, 10, -2 },
                  { -46, 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 { 1575177, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4107, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              32,
              69,
              70,
              22,
              86,
              87,
              62,
              76,
              4,
              95,
              78,
              107,
              10,
              67,
              77,
              6,
              18,
              40,
              39,
              16,
              65,
              81,
              97,
              50,
              34,
              23,
              54,
              8,
              41,
              91,
              46,
              43,
              100,
              20,
              63,
              96,
              66,
              11,
              52,
              75,
              13,
              103,
              60,
              26,
              30,
              31,
              72,
              82,
              83,
              49,
              99,
              9,
              61,
              35,
              90,
              85,
              19,
              88,
              15,
              98,
              79,
              5,
              105,
              109,
              71,
              92,
              56,
              24,
              106,
              53,
              55,
              104,
              101,
              44,
              14,
              68,
              59,
              102,
              89,
              47,
              7,
              36,
              84,
              37,
              57,
              64,
              73,
              27,
              33,
              45,
              93,
              12,
              80,
              25,
              74,
              28,
              94,
              17,
              3,
              58,
              21,
              48,
              29,
              2,
              42,
              38,
              108,
              51
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "48",
          "1 -0.18",
          "11 0.28",
          "12 0.3",
          "13 0.27",
          "14 0.3",
          "16 0.54",
          "17 0.08",
          "18 0.09",
          "19 0.28",
          "2 -0.36",
          "21 0.41",
          "22 0.12",
          "23 0.27",
          "24 -0.15",
          "25 -0.14",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 0.54",
          "31 0.18",
          "32 -0.15",
          "33 -0.15",
          "34 0.09",
          "35 -0.15",
          "36 -0.15",
          "37 0.16",
          "38 0.16",
          "4 -0.68",
          "5 -0.57",
          "59 0.15",
          "6 -0.66",
          "60 0.15",
          "61 0.15",
          "62 0.37",
          "63 0.4",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "67 0.15",
          "68 0.15",
          "69 0.15",
          "7 -0.81",
          "70 0.15",
          "71 0.15",
          "8 -0.55",
          "9 -0.62"
        }
      },
      {
        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 { 1, 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 {
          "11",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 7 cation",
          "1 8 donor",
          "1 9 acceptor",
          "6 17 18 22 24 26 27 rings",
          "6 25 28 29 31 32 33 rings",
          "6 9 34 35 36 37 38 rings"
        }
      }
    },
    count {
      heavy-atom 38,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}