PC-Compounds ::= {
  {
    id {
      id cid 24747289
    },
    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
      },
      element {
        s,
        f,
        f,
        f,
        o,
        o,
        o,
        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,
        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,
        3,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        18,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34
      },
      aid2 {
        18,
        23,
        35,
        35,
        35,
        17,
        19,
        27,
        19,
        10,
        11,
        17,
        17,
        22,
        44,
        12,
        14,
        36,
        13,
        15,
        37,
        13,
        38,
        39,
        40,
        41,
        16,
        42,
        43,
        16,
        19,
        18,
        20,
        21,
        45,
        23,
        25,
        24,
        46,
        47,
        26,
        30,
        31,
        28,
        48,
        29,
        49,
        50,
        51,
        52,
        29,
        53,
        54,
        32,
        55,
        33,
        56,
        34,
        57,
        34,
        58,
        35
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 8,
        top 12,
        bottom 14,
        below 36,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 8,
        top 15,
        bottom 13,
        below 37,
        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
        },
        conformers {
          {
            x {
              { -14057, 10, -4 },
              { 54428, 10, -4 },
              { 4393, 10, -3 },
              { 64555, 10, -4 },
              { 13049, 10, -4 },
              { -37472, 10, -4 },
              { -23871, 10, -4 },
              { -2115, 10, -4 },
              { 20851, 10, -4 },
              { -679, 10, -3 },
              { -14108, 10, -4 },
              { -18916, 10, -4 },
              { -22989, 10, -4 },
              { -11075, 10, -4 },
              { -20131, 10, -4 },
              { -18864, 10, -4 },
              { 10755, 10, -4 },
              { -24489, 10, -4 },
              { -27185, 10, -4 },
              { -37648, 10, -4 },
              { -39389, 10, -4 },
              { 34822, 10, -4 },
              { -27123, 10, -4 },
              { 39448, 10, -4 },
              { -51131, 10, -4 },
              { -26313, 10, -4 },
              { -45366, 10, -4 },
              { -50362, 10, -4 },
              { -38071, 10, -4 },
              { 41721, 10, -4 },
              { 41468, 10, -4 },
              { 46017, 10, -4 },
              { 45763, 10, -4 },
              { 48038, 10, -4 },
              { 52619, 10, -4 },
              { 644, 10, -4 },
              { -11891, 10, -4 },
              { -27145, 10, -4 },
              { -16003, 10, -4 },
              { -33716, 10, -4 },
              { -2066, 10, -3 },
              { -17012, 10, -4 },
              { -1981, 10, -4 },
              { 18608, 10, -4 },
              { -45829, 10, -4 },
              { 4056, 10, -3 },
              { 36539, 10, -4 },
              { -60833, 10, -4 },
              { -16734, 10, -4 },
              { -39201, 10, -4 },
              { -49981, 10, -4 },
              { -53275, 10, -4 },
              { -59444, 10, -4 },
              { -37571, 10, -4 },
              { 40174, 10, -4 },
              { 39721, 10, -4 },
              { 47729, 10, -4 },
              { 47303, 10, -4 }
            },
            y {
              { 1903, 10, -3 },
              { 34089, 10, -4 },
              { 33558, 10, -4 },
              { 26769, 10, -4 },
              { -30593, 10, -4 },
              { -23225, 10, -4 },
              { -5706, 10, -4 },
              { -29566, 10, -4 },
              { -27804, 10, -4 },
              { -26175, 10, -4 },
              { -31117, 10, -4 },
              { -35523, 10, -4 },
              { -39638, 10, -4 },
              { -11331, 10, -4 },
              { -17211, 10, -4 },
              { -8002, 10, -4 },
              { -29414, 10, -4 },
              { 559, 10, -3 },
              { -14485, 10, -4 },
              { 9362, 10, -4 },
              { 23608, 10, -4 },
              { -27389, 10, -4 },
              { 30215, 10, -4 },
              { -13409, 10, -4 },
              { 31443, 10, -4 },
              { 44279, 10, -4 },
              { -21819, 10, -4 },
              { 45395, 10, -4 },
              { 51724, 10, -4 },
              { -4474, 10, -4 },
              { -9354, 10, -4 },
              { 8514, 10, -4 },
              { 3634, 10, -4 },
              { 12567, 10, -4 },
              { 26456, 10, -4 },
              { -27801, 10, -4 },
              { -35779, 10, -4 },
              { -30782, 10, -4 },
              { -44481, 10, -4 },
              { -38354, 10, -4 },
              { -50263, 10, -4 },
              { -889, 10, -3 },
              { -5192, 10, -4 },
              { -26569, 10, -4 },
              { 2296, 10, -4 },
              { -31536, 10, -4 },
              { -33973, 10, -4 },
              { 26627, 10, -4 },
              { 4932, 10, -3 },
              { -23509, 10, -4 },
              { -11902, 10, -4 },
              { -29362, 10, -4 },
              { 51295, 10, -4 },
              { 62579, 10, -4 },
              { -7522, 10, -4 },
              { -16203, 10, -4 },
              { 15328, 10, -4 },
              { 6704, 10, -4 }
            },
            z {
              { -6199, 10, -4 },
              { -5879, 10, -4 },
              { 13093, 10, -4 },
              { 11918, 10, -4 },
              { 11811, 10, -4 },
              { 17888, 10, -4 },
              { 24524, 10, -4 },
              { -548, 10, -3 },
              { -9659, 10, -4 },
              { -18906, 10, -4 },
              { 2668, 10, -4 },
              { -20686, 10, -4 },
              { -641, 10, -3 },
              { -18398, 10, -4 },
              { 4184, 10, -4 },
              { -5664, 10, -4 },
              { -26, 10, -3 },
              { -516, 10, -3 },
              { 16787, 10, -4 },
              { -3908, 10, -4 },
              { -3781, 10, -4 },
              { -5989, 10, -4 },
              { -4977, 10, -4 },
              { -3059, 10, -4 },
              { -2677, 10, -4 },
              { -5096, 10, -4 },
              { 29744, 10, -4 },
              { -2791, 10, -4 },
              { -3989, 10, -4 },
              { -13528, 10, -4 },
              { 10132, 10, -4 },
              { -10805, 10, -4 },
              { 12857, 10, -4 },
              { 2389, 10, -4 },
              { 5306, 10, -4 },
              { -26735, 10, -4 },
              { 12313, 10, -4 },
              { -26135, 10, -4 },
              { -26298, 10, -4 },
              { -4654, 10, -4 },
              { -4975, 10, -4 },
              { -27291, 10, -4 },
              { -18689, 10, -4 },
              { -19451, 10, -4 },
              { -3126, 10, -4 },
              { -14358, 10, -4 },
              { 2606, 10, -4 },
              { -173, 10, -3 },
              { -603, 10, -3 },
              { 38625, 10, -4 },
              { 30066, 10, -4 },
              { 29474, 10, -4 },
              { -1936, 10, -4 },
              { -4068, 10, -4 },
              { -23845, 10, -4 },
              { 18386, 10, -4 },
              { -19092, 10, -4 },
              { 23168, 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 "01799D1900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 935921, 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 { 35582, 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 {
                  "10439779 11 17977375041630842810",
                  "10670039 82 18053949730531570188",
                  "10673678 19 17984697819152400053",
                  "10816530 23 18411414008278863928",
                  "11399510 152 18041011634661688226",
                  "11445158 3 16841947909362563263",
                  "11621639 148 18265903626579598131",
                  "11720765 8 8604403530068512627",
                  "12925494 130 18262802843936670813",
                  "13761468 95 18058752285220191744",
                  "14394314 77 17762060243316215261",
                  "14468879 13 18336830792691533547",
                  "14705955 166 18114197323155177690",
                  "14790565 3 18197211456501782973",
                  "14950920 106 17603577539500779794",
                  "15968369 153 18411145766275142711",
                  "16067690 210 17471822159438522712",
                  "19304152 47 18264214780370469674",
                  "21049683 118 17388262239069994113",
                  "21388113 180 18341049627513516240",
                  "21716022 299 13539918713171035806",
                  "3298306 158 18197773306548197117",
                  "3388396 114 17909808158044159398",
                  "3552219 110 17559399269950925423",
                  "376196 1 17975973168594815551",
                  "4487111 67 18267861873325568256",
                  "469060 322 18123192578101002466",
                  "50677037 204 17045412935709590088",
                  "508180 173 17910123412960277446",
                  "5109719 28 17978235950788550537",
                  "5252454 2 17988931127850770450",
                  "57527585 21 18055328466024782846",
                  "6036956 94 18046059634163053852",
                  "6086070 43 17907307554506689159",
                  "653340 110 18339355396375559940",
                  "9981440 41 18266460915180339423"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 67474, 10, -2 },
                  { 1283, 10, -2 },
                  { 739, 10, -2 },
                  { 19, 10, -1 },
                  { 1142, 10, -2 },
                  { 39, 10, -1 },
                  { 91, 10, -2 },
                  { 1665, 10, -2 },
                  { 276, 10, -2 },
                  { -466, 10, -2 },
                  { -57, 10, -2 },
                  { -101, 10, -2 },
                  { -185, 10, -2 },
                  { 325, 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 { 1473322, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3721, 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,
              35,
              40,
              38,
              37,
              22,
              32,
              25,
              23,
              36,
              41,
              29,
              4,
              13,
              8,
              31,
              42,
              10,
              16,
              20,
              15,
              19,
              2,
              34,
              39,
              17,
              30,
              27,
              43,
              11,
              6,
              21,
              26,
              14,
              28,
              18,
              12,
              7,
              3,
              9,
              24,
              5,
              33
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "42",
          "1 -0.08",
          "10 0.3",
          "11 0.44",
          "14 0.14",
          "15 -0.12",
          "16 -0.09",
          "17 0.69",
          "18 -0.01",
          "19 0.71",
          "2 -0.34",
          "20 -0.15",
          "22 0.44",
          "23 0.04",
          "24 -0.14",
          "25 -0.15",
          "26 -0.15",
          "27 0.28",
          "28 -0.15",
          "29 -0.15",
          "3 -0.34",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.14",
          "35 1.16",
          "4 -0.34",
          "44 0.37",
          "45 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.57",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "6 -0.43",
          "7 -0.57",
          "8 -0.66",
          "9 -0.73"
        }
      },
      {
        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 { 88, 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 5 acceptor",
          "1 7 acceptor",
          "1 9 donor",
          "5 1 18 20 21 23 rings",
          "6 21 23 25 26 28 29 rings",
          "6 24 30 31 32 33 34 rings",
          "8 8 10 11 12 13 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 35,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}