PC-Compounds ::= {
  {
    id {
      id cid 6604373
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        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,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        25,
        26,
        26,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        31,
        32,
        32,
        33,
        34,
        35,
        35,
        36,
        36,
        37,
        38,
        38,
        38
      },
      aid2 {
        12,
        18,
        18,
        22,
        13,
        50,
        21,
        59,
        23,
        60,
        25,
        61,
        24,
        30,
        31,
        34,
        38,
        20,
        54,
        55,
        14,
        16,
        39,
        14,
        15,
        24,
        40,
        41,
        17,
        42,
        43,
        17,
        23,
        25,
        19,
        44,
        20,
        45,
        46,
        21,
        47,
        22,
        48,
        28,
        49,
        26,
        29,
        27,
        27,
        30,
        31,
        51,
        52,
        53,
        56,
        57,
        58,
        32,
        33,
        33,
        34,
        35,
        36,
        37,
        62,
        37,
        63,
        64,
        65,
        66,
        67
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        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,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 1,
        top 16,
        bottom 14,
        below 39,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 3,
        top 14,
        bottom 15,
        below 24,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 1,
        top 2,
        bottom 19,
        below 44,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 11,
        top 19,
        bottom 21,
        below 47,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 4,
        top 20,
        bottom 22,
        below 48,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 22,
        above 2,
        top 28,
        bottom 21,
        below 49,
        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,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67
        },
        conformers {
          {
            x {
              { -22596, 10, -4 },
              { -45252, 10, -4 },
              { -27788, 10, -4 },
              { -60686, 10, -4 },
              { 2817, 10, -4 },
              { 17635, 10, -4 },
              { -40181, 10, -4 },
              { 26903, 10, -4 },
              { 41209, 10, -4 },
              { 5091, 10, -3 },
              { -42906, 10, -4 },
              { -17248, 10, -4 },
              { -23761, 10, -4 },
              { -25989, 10, -4 },
              { -9116, 10, -4 },
              { -2947, 10, -4 },
              { 794, 10, -4 },
              { -32237, 10, -4 },
              { -31907, 10, -4 },
              { -42609, 10, -4 },
              { -56336, 10, -4 },
              { -55363, 10, -4 },
              { 6796, 10, -4 },
              { -3283, 10, -3 },
              { 14238, 10, -4 },
              { 20146, 10, -4 },
              { 2387, 10, -3 },
              { -68438, 10, -4 },
              { -32462, 10, -4 },
              { 30182, 10, -4 },
              { 37927, 10, -4 },
              { 44237, 10, -4 },
              { 47975, 10, -4 },
              { 53848, 10, -4 },
              { 61327, 10, -4 },
              { 67143, 10, -4 },
              { 70875, 10, -4 },
              { 51823, 10, -4 },
              { -17093, 10, -4 },
              { -36552, 10, -4 },
              { -23451, 10, -4 },
              { -7087, 10, -4 },
              { -7331, 10, -4 },
              { -29787, 10, -4 },
              { -21921, 10, -4 },
              { -33463, 10, -4 },
              { -40018, 10, -4 },
              { -63826, 10, -4 },
              { -52704, 10, -4 },
              { -36645, 10, -4 },
              { -6745, 10, -3 },
              { -71034, 10, -4 },
              { -7669, 10, -3 },
              { -33572, 10, -4 },
              { -45408, 10, -4 },
              { -22913, 10, -4 },
              { -34104, 10, -4 },
              { -40464, 10, -4 },
              { -55119, 10, -4 },
              { 10438, 10, -4 },
              { 26562, 10, -4 },
              { 64489, 10, -4 },
              { 74671, 10, -4 },
              { 81232, 10, -4 },
              { 46899, 10, -4 },
              { 62334, 10, -4 },
              { 4692, 10, -3 }
            },
            y {
              { 4057, 10, -4 },
              { 7694, 10, -4 },
              { -22232, 10, -4 },
              { 24336, 10, -4 },
              { 15798, 10, -4 },
              { -35251, 10, -4 },
              { -38221, 10, -4 },
              { 22668, 10, -4 },
              { -26729, 10, -4 },
              { 31289, 10, -4 },
              { 46581, 10, -4 },
              { -34, 10, -2 },
              { -26725, 10, -4 },
              { -15685, 10, -4 },
              { -31226, 10, -4 },
              { -6865, 10, -4 },
              { -19819, 10, -4 },
              { 13556, 10, -4 },
              { 25429, 10, -4 },
              { 35665, 10, -4 },
              { 28868, 10, -4 },
              { 16769, 10, -4 },
              { 3252, 10, -4 },
              { -38282, 10, -4 },
              { -22479, 10, -4 },
              { 526, 10, -4 },
              { -12345, 10, -4 },
              { 8974, 10, -4 },
              { -49948, 10, -4 },
              { 11347, 10, -4 },
              { -15404, 10, -4 },
              { 8313, 10, -4 },
              { -4597, 10, -4 },
              { 18473, 10, -4 },
              { -7349, 10, -4 },
              { 15689, 10, -4 },
              { 2805, 10, -4 },
              { 34467, 10, -4 },
              { 256, 10, -3 },
              { -12835, 10, -4 },
              { -19566, 10, -4 },
              { -37784, 10, -4 },
              { -36967, 10, -4 },
              { 17258, 10, -4 },
              { 29983, 10, -4 },
              { 21843, 10, -4 },
              { 3994, 10, -3 },
              { 35971, 10, -4 },
              { 20125, 10, -4 },
              { -18288, 10, -4 },
              { 722, 10, -4 },
              { 442, 10, -3 },
              { 15388, 10, -4 },
              { 50559, 10, -4 },
              { 42944, 10, -4 },
              { -55186, 10, -4 },
              { -4663, 10, -3 },
              { -56944, 10, -4 },
              { 16819, 10, -4 },
              { 21473, 10, -4 },
              { -35594, 10, -4 },
              { -17311, 10, -4 },
              { 23519, 10, -4 },
              { 664, 10, -4 },
              { 26914, 10, -4 },
              { 35354, 10, -4 },
              { 44101, 10, -4 }
            },
            z {
              { 2684, 10, -4 },
              { -1975, 10, -4 },
              { 1224, 10, -3 },
              { 15696, 10, -4 },
              { -9191, 10, -4 },
              { 5667, 10, -4 },
              { -13642, 10, -4 },
              { -6287, 10, -4 },
              { 8204, 10, -4 },
              { -379, 10, -3 },
              { 13731, 10, -4 },
              { -8236, 10, -4 },
              { -64, 10, -3 },
              { -10994, 10, -4 },
              { -455, 10, -4 },
              { -4916, 10, -4 },
              { -951, 10, -4 },
              { -1755, 10, -4 },
              { 7869, 10, -4 },
              { 4024, 10, -4 },
              { 2863, 10, -4 },
              { -6564, 10, -4 },
              { -5467, 10, -4 },
              { -378, 10, -3 },
              { 2148, 10, -4 },
              { -2269, 10, -4 },
              { 1528, 10, -4 },
              { -7392, 10, -4 },
              { 5717, 10, -4 },
              { -2956, 10, -4 },
              { 489, 10, -3 },
              { 427, 10, -4 },
              { 4211, 10, -4 },
              { -174, 10, -4 },
              { 7396, 10, -4 },
              { 3008, 10, -4 },
              { 6787, 10, -4 },
              { -17658, 10, -4 },
              { -17463, 10, -4 },
              { -11337, 10, -4 },
              { -20963, 10, -4 },
              { -9025, 10, -4 },
              { 8729, 10, -4 },
              { -118, 10, -2 },
              { 7765, 10, -4 },
              { 18132, 10, -4 },
              { -5745, 10, -4 },
              { -817, 10, -4 },
              { -16672, 10, -4 },
              { 11471, 10, -4 },
              { -14532, 10, -4 },
              { 2225, 10, -4 },
              { -10626, 10, -4 },
              { 14715, 10, -4 },
              { 22921, 10, -4 },
              { 4894, 10, -4 },
              { 15994, 10, -4 },
              { 3115, 10, -4 },
              { 18338, 10, -4 },
              { -11051, 10, -4 },
              { 94, 10, -2 },
              { 10371, 10, -4 },
              { 2579, 10, -4 },
              { 9262, 10, -4 },
              { -23872, 10, -4 },
              { -20575, 10, -4 },
              { -19302, 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 "0064C65500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1247543, 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 { 96557, 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 {
                  "10050765 1 18410855469336112870",
                  "10411042 1 17907575088747427455",
                  "10439779 11 18341040848858989024",
                  "1100329 8 18338231553357216186",
                  "11007060 377 18342177739697268603",
                  "11115154 58 17911492589006568751",
                  "11227688 84 17403446868085940871",
                  "12107183 9 18264198124619522042",
                  "12422481 6 17313105241664771124",
                  "12788726 201 18049171264832501542",
                  "12925494 130 18339634633479254040",
                  "13140716 1 18334290959839692602",
                  "14020679 6 17676778586733789282",
                  "14790565 3 18195245521063193357",
                  "15064981 194 18335711575911721389",
                  "15131766 46 15576999587014138431",
                  "15320467 1 18410855443075991016",
                  "15684973 49 18058706079387781862",
                  "16112460 7 18336541612638198920",
                  "18393751 57 18336557006555576265",
                  "18603816 31 13768216029849574961",
                  "19301679 30 18193850455287898395",
                  "21033648 144 18261381231088462247",
                  "21236236 1 18337386153374588590",
                  "23559900 14 17756694591980918886",
                  "283562 15 18191583266722046347",
                  "335352 9 18409165486057416782",
                  "350125 39 18264766743518323430",
                  "3633792 109 18190445101000205605",
                  "4073 2 18335982047688959394",
                  "4144715 1 18409738378454712746",
                  "4258327 124 18040725809051781293",
                  "5028188 123 18337962277364038892",
                  "5104073 3 18188197802216852616",
                  "5171179 24 17556847337594911241",
                  "6036956 94 17612318854135690956",
                  "6058803 2 18263069063617145258",
                  "6086070 43 17703501207355425330",
                  "6371009 1 18338789010306299061",
                  "6700243 42 17554643898559247759",
                  "7808743 9 18412542106849655169",
                  "9896288 288 18339644541874347314",
                  "99344 41 18266456512823835741",
                  "9981440 41 18265624195690770337"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 71835, 10, -2 },
                  { 1681, 10, -2 },
                  { 597, 10, -2 },
                  { 107, 10, -2 },
                  { 746, 10, -2 },
                  { 2, 10, 0 },
                  { 6, 10, -2 },
                  { -1347, 10, -2 },
                  { -175, 10, -2 },
                  { -77, 10, -1 },
                  { -69, 10, -2 },
                  { -38, 10, -2 },
                  { -41, 10, -2 },
                  { -317, 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 { 1590454, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3782, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              5,
              8,
              9,
              7,
              6,
              3,
              4,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "44",
          "1 -0.56",
          "10 -0.36",
          "11 -0.99",
          "12 0.42",
          "13 0.34",
          "15 0.14",
          "16 -0.14",
          "17 -0.14",
          "18 0.56",
          "2 -0.56",
          "20 0.27",
          "21 0.28",
          "22 0.28",
          "23 0.08",
          "24 0.45",
          "25 0.08",
          "26 0.09",
          "27 0.09",
          "29 0.06",
          "3 -0.68",
          "30 0.4",
          "31 0.4",
          "32 0.09",
          "33 0.09",
          "34 0.08",
          "35 -0.15",
          "36 -0.15",
          "37 -0.15",
          "38 0.28",
          "4 -0.68",
          "5 -0.53",
          "50 0.4",
          "54 0.36",
          "55 0.36",
          "59 0.4",
          "6 -0.53",
          "60 0.45",
          "61 0.45",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "7 -0.57",
          "8 -0.57",
          "9 -0.57"
        }
      },
      {
        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 {
          "19",
          "1 1 acceptor",
          "1 10 acceptor",
          "1 11 cation",
          "1 11 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 donor",
          "1 6 donor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "6 12 13 14 15 16 17 rings",
          "6 16 17 23 25 26 27 rings",
          "6 2 18 19 20 21 22 rings",
          "6 26 27 30 31 32 33 rings",
          "6 32 33 34 35 36 37 rings"
        }
      }
    },
    count {
      heavy-atom 38,
      atom-chiral 6,
      atom-chiral-def 6,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 54
    }
  }
}