PC-Compounds ::= {
  {
    id {
      id cid 70135078
    },
    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
      },
      element {
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19
      },
      aid2 {
        8,
        8,
        9,
        25,
        12,
        13,
        5,
        6,
        8,
        20,
        7,
        21,
        22,
        10,
        23,
        24,
        9,
        11,
        12,
        14,
        15,
        13,
        26,
        27,
        16,
        17,
        28,
        18,
        29,
        30,
        31,
        32,
        19,
        33,
        19,
        34,
        35
      },
      order {
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 5,
        top 6,
        bottom 8,
        below 20,
        parity any,
        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
        },
        conformers {
          {
            x {
              { -12231, 10, -4 },
              { 8847, 10, -4 },
              { 42028, 10, -4 },
              { -4052, 10, -4 },
              { 9312, 10, -4 },
              { -10096, 10, -4 },
              { 20543, 10, -4 },
              { -2852, 10, -4 },
              { 20033, 10, -4 },
              { -24835, 10, -4 },
              { 31924, 10, -4 },
              { 30923, 10, -4 },
              { 42231, 10, -4 },
              { -29302, 10, -4 },
              { -34035, 10, -4 },
              { 54414, 10, -4 },
              { -42972, 10, -4 },
              { -47705, 10, -4 },
              { -52173, 10, -4 },
              { -1083, 10, -3 },
              { 8517, 10, -4 },
              { 11803, 10, -4 },
              { -5065, 10, -4 },
              { -8655, 10, -4 },
              { 9476, 10, -4 },
              { 32697, 10, -4 },
              { 31074, 10, -4 },
              { -22266, 10, -4 },
              { -30681, 10, -4 },
              { 5922, 10, -3 },
              { 61705, 10, -4 },
              { 51766, 10, -4 },
              { -46452, 10, -4 },
              { -5487, 10, -3 },
              { -62816, 10, -4 }
            },
            y {
              { -19852, 10, -4 },
              { -16894, 10, -4 },
              { -634, 10, -3 },
              { 2743, 10, -4 },
              { 9276, 10, -4 },
              { 8799, 10, -4 },
              { 4251, 10, -4 },
              { -1236, 10, -3 },
              { -8764, 10, -4 },
              { 5978, 10, -4 },
              { 11943, 10, -4 },
              { -13611, 10, -4 },
              { 6261, 10, -4 },
              { -5541, 10, -4 },
              { 14882, 10, -4 },
              { 14364, 10, -4 },
              { -8154, 10, -4 },
              { 1227, 10, -3 },
              { 751, 10, -4 },
              { 4472, 10, -4 },
              { 20192, 10, -4 },
              { 6818, 10, -4 },
              { 5105, 10, -4 },
              { 19684, 10, -4 },
              { -26696, 10, -4 },
              { 22059, 10, -4 },
              { -23698, 10, -4 },
              { -12521, 10, -4 },
              { 23879, 10, -4 },
              { 17539, 10, -4 },
              { 856, 10, -3 },
              { 23219, 10, -4 },
              { -17111, 10, -4 },
              { 192, 10, -2 },
              { -1281, 10, -4 }
            },
            z {
              { 11306, 10, -4 },
              { 2752, 10, -4 },
              { -9211, 10, -4 },
              { 10329, 10, -4 },
              { 13985, 10, -4 },
              { -2359, 10, -4 },
              { 5381, 10, -4 },
              { 8541, 10, -4 },
              { 405, 10, -4 },
              { -3377, 10, -4 },
              { 3032, 10, -4 },
              { -6679, 10, -4 },
              { -4302, 10, -4 },
              { -9854, 10, -4 },
              { 2154, 10, -4 },
              { -7248, 10, -4 },
              { -10798, 10, -4 },
              { 121, 10, -3 },
              { -5267, 10, -4 },
              { 18804, 10, -4 },
              { 13338, 10, -4 },
              { 24391, 10, -4 },
              { -11391, 10, -4 },
              { -2452, 10, -4 },
              { 153, 10, -4 },
              { 6888, 10, -4 },
              { -10686, 10, -4 },
              { -1431, 10, -3 },
              { 7244, 10, -4 },
              { 206, 10, -3 },
              { -12997, 10, -4 },
              { -13113, 10, -4 },
              { -1586, 10, -3 },
              { 552, 10, -3 },
              { -6005, 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 "042E2D2600000004"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 523064, 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 { 30473, 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 {
                  "10498660 4 18041547036858337621",
                  "11128504 68 18408323284865328700",
                  "11132069 177 8646774412881729659",
                  "11796584 16 15267342920445316717",
                  "11961588 58 18115302405666499216",
                  "12236239 1 18412826859482647909",
                  "12596602 18 11891334274887558636",
                  "12616999 72 18060136522914279558",
                  "12670546 177 18272371966467859916",
                  "12730499 353 18408895026601311938",
                  "12760667 363 12175355673214957548",
                  "12788726 201 16701467762203019227",
                  "128620 24 17458340819420225173",
                  "12892183 10 7925328732702818519",
                  "12916748 109 18259706687764396945",
                  "12969540 114 17531237383600438743",
                  "13675066 3 11671778291183809031",
                  "15527383 91 8646771093120033646",
                  "15885798 251 11455890260690343747",
                  "16752209 62 14333131819323301435",
                  "18186145 218 18336538339820358709",
                  "19422 9 18131064892777444873",
                  "19784866 240 16414927331524033086",
                  "19862831 5 18131351890617907177",
                  "200 152 17489872635271993114",
                  "204376 136 17313101956046041291",
                  "20645477 56 17894634785648111764",
                  "20645477 70 17988368074844118198",
                  "20871999 31 18202279229958258919",
                  "21033650 10 17985013451867229540",
                  "21637258 2 13686306742822673260",
                  "221357 26 18059850671503252017",
                  "22854114 59 12468638317795663657",
                  "23175994 123 14476956801091466403",
                  "23227448 37 16082229552169410148",
                  "23402539 116 18335697235010989228",
                  "23402655 69 18272370845381317928",
                  "23557571 272 18043539519056902730",
                  "23559900 14 18130218380414670904",
                  "24859131 72 8718830890149058819",
                  "25 1 18409446960037173130",
                  "2838139 119 17822290227992810972",
                  "3004659 81 18129946672462382822",
                  "314173 85 13110963115169583458",
                  "328317 168 18186239545631441220",
                  "3323516 105 18131343129027067569",
                  "345986 75 11095340538214082726",
                  "4047638 21 17967817137263391944",
                  "42 15 9151173159904705749",
                  "474 4 18114183059552969285",
                  "4990 188 18131069311802978868",
                  "633830 44 18335137540679487159",
                  "77779 3 18202561765886850077"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 37518, 10, -2 },
                  { 1088, 10, -2 },
                  { 171, 10, -2 },
                  { 112, 10, -2 },
                  { 79, 10, -2 },
                  { 3, 10, -1 },
                  { 13, 10, -2 },
                  { -31, 10, -1 },
                  { -444, 10, -2 },
                  { -27, 10, -2 },
                  { 18, 10, -2 },
                  { -4, 10, -2 },
                  { 12, 10, -2 },
                  { -24, 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 { 816991, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2014, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              4,
              15,
              12,
              16,
              8,
              9,
              13,
              10,
              6,
              14,
              11,
              7,
              5,
              3,
              1,
              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 {
          "27",
          "1 -0.57",
          "10 -0.14",
          "11 -0.15",
          "12 0.16",
          "13 0.17",
          "14 -0.15",
          "15 -0.15",
          "16 0.14",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.55",
          "25 0.37",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.62",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "4 0.06",
          "5 0.14",
          "6 0.14",
          "7 -0.14",
          "8 0.57",
          "9 0.12"
        }
      },
      {
        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 { 26, 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 {
          "6",
          "1 1 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "6 10 14 15 17 18 19 rings",
          "6 2 4 5 7 8 9 rings",
          "6 3 7 9 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}