PC-Compounds ::= {
  {
    id {
      id cid 68775720
    },
    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
      },
      element {
        s,
        f,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18
      },
      aid2 {
        6,
        11,
        14,
        7,
        8,
        11,
        9,
        10,
        27,
        11,
        12,
        12,
        9,
        19,
        20,
        10,
        21,
        22,
        23,
        24,
        25,
        26,
        13,
        14,
        15,
        16,
        17,
        28,
        18,
        29,
        18,
        30,
        31
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 8767, 10, -4 },
              { -16169, 10, -4 },
              { 24991, 10, -4 },
              { 51272, 10, -4 },
              { 901, 10, -4 },
              { -783, 10, -3 },
              { 26901, 10, -4 },
              { 35799, 10, -4 },
              { 40773, 10, -4 },
              { 49359, 10, -4 },
              { 11895, 10, -4 },
              { -9809, 10, -4 },
              { -23177, 10, -4 },
              { -25901, 10, -4 },
              { -33416, 10, -4 },
              { -38865, 10, -4 },
              { -46382, 10, -4 },
              { -49106, 10, -4 },
              { 25647, 10, -4 },
              { 19413, 10, -4 },
              { 34937, 10, -4 },
              { 35552, 10, -4 },
              { 41411, 10, -4 },
              { 4238, 10, -3 },
              { 57318, 10, -4 },
              { 50274, 10, -4 },
              { 60357, 10, -4 },
              { -31598, 10, -4 },
              { -40985, 10, -4 },
              { -54354, 10, -4 },
              { -592, 10, -2 }
            },
            y {
              { 22546, 10, -4 },
              { -19008, 10, -4 },
              { 1304, 10, -4 },
              { -8928, 10, -4 },
              { -831, 10, -4 },
              { 20533, 10, -4 },
              { -12859, 10, -4 },
              { 10341, 10, -4 },
              { -17582, 10, -4 },
              { 4786, 10, -4 },
              { 6138, 10, -4 },
              { 7732, 10, -4 },
              { 2583, 10, -4 },
              { -10783, 10, -4 },
              { 11004, 10, -4 },
              { -15728, 10, -4 },
              { 6059, 10, -4 },
              { -7308, 10, -4 },
              { -14191, 10, -4 },
              { -19118, 10, -4 },
              { 20301, 10, -4 },
              { 11572, 10, -4 },
              { -17889, 10, -4 },
              { -27804, 10, -4 },
              { 11101, 10, -4 },
              { 5156, 10, -4 },
              { -12322, 10, -4 },
              { 21445, 10, -4 },
              { -26135, 10, -4 },
              { 12608, 10, -4 },
              { -1116, 10, -3 }
            },
            z {
              { 519, 10, -3 },
              { 6945, 10, -4 },
              { 275, 10, -4 },
              { -415, 10, -3 },
              { -618, 10, -4 },
              { 445, 10, -3 },
              { -3135, 10, -4 },
              { -3809, 10, -4 },
              { 1202, 10, -4 },
              { 539, 10, -4 },
              { 1246, 10, -4 },
              { 1305, 10, -4 },
              { -15, 10, -3 },
              { 276, 10, -3 },
              { -4484, 10, -4 },
              { 1337, 10, -4 },
              { -5908, 10, -4 },
              { -2998, 10, -4 },
              { -13956, 10, -4 },
              { 1873, 10, -4 },
              { 644, 10, -4 },
              { -14713, 10, -4 },
              { 12153, 10, -4 },
              { -2391, 10, -4 },
              { -3559, 10, -4 },
              { 11469, 10, -4 },
              { -1003, 10, -4 },
              { -6917, 10, -4 },
              { 3603, 10, -4 },
              { -9303, 10, -4 },
              { -4111, 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 "04196F2800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3627, 10, -2 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 35748, 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 {
                  "10616163 171 18341334405261957926",
                  "10835480 77 18410565202070808524",
                  "10968037 39 18411421721828403158",
                  "11315181 36 18201722855705288824",
                  "11458722 379 18334294249631517803",
                  "11806522 49 18410293614477363620",
                  "12555020 224 18410846669026855327",
                  "12596602 18 14907889492334438630",
                  "13167823 11 18408882927815446022",
                  "13288520 33 18413110549907953405",
                  "13862211 1 18342171163532970302",
                  "14115302 16 18113908181608744756",
                  "14251731 8 18334856099946340519",
                  "14251764 18 18202289113289793753",
                  "14252887 29 17418383484635313668",
                  "14386348 63 18413672417545583214",
                  "14790565 3 17548138823167349097",
                  "15099037 51 18410571790966598887",
                  "15196674 1 18410293605402190830",
                  "15352361 1 18412545405379256990",
                  "15375358 24 18411700993355255838",
                  "17804303 29 18409167736134917893",
                  "17834072 33 18411136961138427060",
                  "17870717 6 18410303479779963631",
                  "18186145 218 17531239578186373413",
                  "18222031 100 17418372502061319132",
                  "200 152 18060418014690992545",
                  "20261772 1 17704067404615612190",
                  "20281475 54 18412831278234037616",
                  "20374829 77 18409725153685230243",
                  "20645477 70 18341613690090119462",
                  "20671657 53 18343025514254024481",
                  "20871999 31 18334010566909709141",
                  "21029758 11 18342736321210345129",
                  "21250096 35 18343300362095684128",
                  "21267235 1 18411428310081693534",
                  "21279426 13 18265613182782446559",
                  "221357 26 18410285931002391421",
                  "221490 88 18264212593657050947",
                  "2215653 11 18341040870422885461",
                  "22485316 2 18411698798568730966",
                  "23402539 116 18341608183767901125",
                  "23403322 49 18411981360341076495",
                  "23557571 272 18129948858521809820",
                  "23559900 14 18411130368332453376",
                  "239999 70 18273219703661815438",
                  "26918003 58 18408881828651685474",
                  "2871803 45 18408604734610396378",
                  "3004659 81 18259984847479944738",
                  "335352 9 18411699868796589125",
                  "34934 24 18341324582892934122",
                  "4214541 1 18409166580356406549",
                  "465052 167 18059860600908413167",
                  "4921388 177 16371017346652214811",
                  "5104073 3 18413389821619241480",
                  "5283173 99 18262230010962970789",
                  "559249 180 18262794047516328250",
                  "67856867 119 18260829362773559028",
                  "77779 3 18408041818489069444",
                  "8809292 202 18335423503844268243",
                  "9709674 26 18191866940832360299"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 34708, 10, -2 },
                  { 1098, 10, -2 },
                  { 208, 10, -2 },
                  { 71, 10, -2 },
                  { 289, 10, -2 },
                  { 19, 10, -2 },
                  { 0, 10, 0 },
                  { -355, 10, -2 },
                  { -17, 10, -1 },
                  { 28, 10, -2 },
                  { 31, 10, -2 },
                  { -11, 10, -2 },
                  { 3, 10, -2 },
                  { 4, 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 { 734745, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1967, 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,
              9,
              5,
              10,
              3,
              6,
              7,
              4,
              8,
              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 {
          "23",
          "1 0.18",
          "10 0.27",
          "11 0.46",
          "12 0.46",
          "13 0.05",
          "14 0.19",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "2 -0.19",
          "27 0.36",
          "28 0.15",
          "29 0.15",
          "3 -0.82",
          "30 0.15",
          "31 0.15",
          "4 -0.9",
          "5 -0.57",
          "6 -0.51",
          "7 0.37",
          "8 0.37",
          "9 0.27"
        }
      },
      {
        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 { 32, 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 cation",
          "1 4 donor",
          "3 3 5 11 cation",
          "3 5 6 12 cation",
          "5 1 5 6 11 12 rings",
          "6 13 14 15 16 17 18 rings",
          "6 3 4 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      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 1
    }
  }
}