PC-Compounds ::= {
  {
    id {
      id cid 60530690
    },
    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
      },
      element {
        s,
        f,
        f,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        23,
        24,
        24,
        24
      },
      aid2 {
        22,
        24,
        15,
        17,
        13,
        25,
        9,
        12,
        13,
        20,
        25,
        37,
        9,
        10,
        26,
        27,
        28,
        29,
        11,
        30,
        31,
        12,
        14,
        15,
        16,
        17,
        32,
        18,
        19,
        21,
        18,
        33,
        20,
        34,
        22,
        23,
        35,
        23,
        36,
        25,
        38,
        39
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { -5601, 10, -3 },
              { 22139, 10, -4 },
              { 63719, 10, -4 },
              { 7929, 10, -4 },
              { -53931, 10, -4 },
              { 12315, 10, -4 },
              { -36241, 10, -4 },
              { 18769, 10, -4 },
              { 7782, 10, -4 },
              { 30401, 10, -4 },
              { 34391, 10, -4 },
              { 2561, 10, -3 },
              { 4167, 10, -4 },
              { 47208, 10, -4 },
              { 3013, 10, -3 },
              { -10476, 10, -4 },
              { 51495, 10, -4 },
              { 42942, 10, -4 },
              { -16626, 10, -4 },
              { -305, 10, -2 },
              { -18163, 10, -4 },
              { -38259, 10, -4 },
              { -32016, 10, -4 },
              { -57465, 10, -4 },
              { -49311, 10, -4 },
              { 14997, 10, -4 },
              { 22098, 10, -4 },
              { -721, 10, -4 },
              { 428, 10, -3 },
              { 38856, 10, -4 },
              { 27636, 10, -4 },
              { 5392, 10, -3 },
              { 46106, 10, -4 },
              { -10609, 10, -4 },
              { -13499, 10, -4 },
              { -37838, 10, -4 },
              { -30233, 10, -4 },
              { -54218, 10, -4 },
              { -67997, 10, -4 }
            },
            y {
              { 7808, 10, -4 },
              { 6954, 10, -4 },
              { -11604, 10, -4 },
              { 21564, 10, -4 },
              { -28665, 10, -4 },
              { 4381, 10, -4 },
              { -1441, 10, -3 },
              { -121, 10, -4 },
              { -727, 10, -4 },
              { -8803, 10, -4 },
              { -5815, 10, -4 },
              { 479, 10, -4 },
              { 12865, 10, -4 },
              { -9869, 10, -4 },
              { 2376, 10, -4 },
              { 11467, 10, -4 },
              { -769, 10, -3 },
              { -1598, 10, -4 },
              { -645, 10, -4 },
              { -2053, 10, -4 },
              { 22265, 10, -4 },
              { 8825, 10, -4 },
              { 20989, 10, -4 },
              { -9779, 10, -4 },
              { -18194, 10, -4 },
              { -3551, 10, -4 },
              { 10261, 10, -4 },
              { 5188, 10, -4 },
              { -11015, 10, -4 },
              { -7104, 10, -4 },
              { -19397, 10, -4 },
              { -14789, 10, -4 },
              { -146, 10, -4 },
              { -9035, 10, -4 },
              { 31773, 10, -4 },
              { 29615, 10, -4 },
              { -21048, 10, -4 },
              { -1189, 10, -3 },
              { -12613, 10, -4 }
            },
            z {
              { -163, 10, -3 },
              { 21804, 10, -4 },
              { 10785, 10, -4 },
              { 10328, 10, -4 },
              { 9032, 10, -4 },
              { -5279, 10, -4 },
              { 6641, 10, -4 },
              { -28831, 10, -4 },
              { -18365, 10, -4 },
              { -24438, 10, -4 },
              { -1022, 10, -3 },
              { -1099, 10, -4 },
              { 249, 10, -3 },
              { -6075, 10, -4 },
              { 1208, 10, -3 },
              { 1207, 10, -4 },
              { 6968, 10, -4 },
              { 16041, 10, -4 },
              { 4357, 10, -4 },
              { 3085, 10, -4 },
              { -306, 10, -3 },
              { -1089, 10, -4 },
              { -4127, 10, -4 },
              { -504, 10, -3 },
              { 4435, 10, -4 },
              { -38527, 10, -4 },
              { -30097, 10, -4 },
              { -2191, 10, -3 },
              { -16878, 10, -4 },
              { -31209, 10, -4 },
              { -25119, 10, -4 },
              { -13077, 10, -4 },
              { 2633, 10, -3 },
              { 7801, 10, -4 },
              { -5511, 10, -4 },
              { -7289, 10, -4 },
              { 11456, 10, -4 },
              { -15283, 10, -4 },
              { -4148, 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 "039BA00200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 799187, 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 { 35564, 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 {
                  "10 15 17988626507764209258",
                  "10076449 9 16845027736627151478",
                  "10693767 8 16009018450792261098",
                  "11796584 16 18261391113766174035",
                  "12035758 1 17418084426210452378",
                  "12166972 35 17385724720482683237",
                  "12236239 1 17240769449493666845",
                  "12363563 72 18339652217106674305",
                  "12596602 18 18040714792375822108",
                  "12616971 3 17095532777243634037",
                  "12633257 1 17203322359757954838",
                  "13140716 1 16700869744453607272",
                  "13402501 40 18059857259423973438",
                  "13544653 18 17632583738509646561",
                  "13583140 156 18129366142817162294",
                  "13965767 371 13181925587263048851",
                  "14251751 18 18335139812696230643",
                  "14294032 229 17606671428326317861",
                  "14386348 63 18131635547606939237",
                  "14849402 71 14404601269689339706",
                  "15183329 4 15936401235210765071",
                  "15188451 53 18260822704788097654",
                  "15510800 12 18200600306327254695",
                  "16752209 62 18113902663029443595",
                  "17138139 8 17531803683649885955",
                  "17349148 13 17749395849254117991",
                  "200 152 16226049955344519276",
                  "20374829 77 18408324397926418341",
                  "20403669 9 18342179981607029735",
                  "20511986 3 17530677732044744340",
                  "20612939 158 15140973837399294174",
                  "20626108 58 18040720293928280724",
                  "21033648 29 17274241864872016609",
                  "21033650 10 17899158034556001316",
                  "21065201 7 18268154166770236749",
                  "21623969 137 17275101721867347854",
                  "21728266 224 18187644678404954775",
                  "21756936 100 12967118437277199766",
                  "21781051 124 17775010060252531206",
                  "22182313 1 17703514281188791445",
                  "22224240 67 16415465061492736846",
                  "23557571 272 18272090435878685333",
                  "23559900 14 18334850671503960217",
                  "25222932 49 18272077318974769038",
                  "3004659 81 17458059395777582155",
                  "3009799 131 13912324586669517526",
                  "3178227 256 17132109144460462906",
                  "392239 28 16415472770352599031",
                  "4340502 62 15482665793087470142",
                  "439807 62 17386577989489670771",
                  "465052 167 18131067134940271106",
                  "474 4 15267333042088977248",
                  "5104073 3 18342462581912950769",
                  "574716 61 16153996854074452567",
                  "5758199 1 14907886199001708602",
                  "59682541 52 15068608427466871163",
                  "59755656 215 18335412431935718995",
                  "602551 16 18409168800817451786",
                  "67856867 119 17968385648946813332",
                  "7471813 234 17095245800298007148",
                  "7495541 125 18343864437515478296"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 48209, 10, -2 },
                  { 1365, 10, -2 },
                  { 2, 10, 0 },
                  { 189, 10, -2 },
                  { 371, 10, -2 },
                  { 1, 10, -2 },
                  { -92, 10, -2 },
                  { 713, 10, -2 },
                  { 354, 10, -2 },
                  { 283, 10, -2 },
                  { 34, 10, -2 },
                  { -255, 10, -2 },
                  { 41, 10, -2 },
                  { 17, 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 { 1053242, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2645, 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 {
              1,
              8,
              21,
              18,
              7,
              9,
              3,
              15,
              19,
              13,
              11,
              22,
              16,
              4,
              23,
              20,
              6,
              10,
              17,
              5,
              2,
              12,
              14
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "30",
          "1 -0.33",
          "10 0.14",
          "11 -0.14",
          "12 0.12",
          "13 0.54",
          "14 -0.15",
          "15 0.19",
          "16 0.09",
          "17 0.19",
          "18 -0.15",
          "19 -0.15",
          "2 -0.19",
          "20 0.12",
          "21 -0.15",
          "22 0.1",
          "23 -0.15",
          "24 0.29",
          "25 0.57",
          "3 -0.19",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.37",
          "4 -0.57",
          "5 -0.57",
          "6 -0.48",
          "7 -0.55",
          "9 0.3"
        }
      },
      {
        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 { 34, 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 4 acceptor",
          "1 5 acceptor",
          "1 7 donor",
          "6 1 7 20 22 24 25 rings",
          "6 11 12 14 15 17 18 rings",
          "6 16 19 20 21 22 23 rings",
          "6 6 8 9 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      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 3
    }
  }
}