PC-Compounds ::= {
  {
    id {
      id cid 12056859
    },
    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
      },
      element {
        cl,
        cl,
        s,
        f,
        f,
        f,
        f,
        f,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        17,
        17,
        17,
        18,
        19,
        20,
        21,
        21,
        21,
        22,
        23,
        24,
        26,
        26,
        28,
        29,
        29,
        30,
        30,
        31
      },
      aid2 {
        18,
        19,
        16,
        28,
        25,
        25,
        25,
        28,
        28,
        11,
        14,
        15,
        14,
        17,
        32,
        20,
        24,
        30,
        27,
        16,
        18,
        19,
        20,
        24,
        33,
        34,
        22,
        23,
        27,
        22,
        23,
        25,
        35,
        36,
        26,
        29,
        37,
        38,
        31,
        39,
        31,
        40,
        41
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        triple,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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,
          40,
          41
        },
        conformers {
          {
            x {
              { -6681, 10, -4 },
              { -12633, 10, -4 },
              { 40466, 10, -4 },
              { -56862, 10, -4 },
              { -60551, 10, -4 },
              { -57021, 10, -4 },
              { 45793, 10, -4 },
              { 58256, 10, -4 },
              { 2856, 10, -4 },
              { 9687, 10, -4 },
              { 7634, 10, -4 },
              { 11228, 10, -4 },
              { 35696, 10, -4 },
              { 12608, 10, -4 },
              { -10791, 10, -4 },
              { 24469, 10, -4 },
              { 19513, 10, -4 },
              { -16327, 10, -4 },
              { -18955, 10, -4 },
              { 20797, 10, -4 },
              { -38195, 10, -4 },
              { -3003, 10, -3 },
              { -32658, 10, -4 },
              { 12793, 10, -4 },
              { -52843, 10, -4 },
              { 8723, 10, -4 },
              { 28976, 10, -4 },
              { 4561, 10, -3 },
              { 2547, 10, -4 },
              { 5188, 10, -4 },
              { 709, 10, -4 },
              { 32, 10, -4 },
              { 26532, 10, -4 },
              { 25197, 10, -4 },
              { -34323, 10, -4 },
              { -39089, 10, -4 },
              { 10186, 10, -4 },
              { 38968, 10, -4 },
              { -832, 10, -4 },
              { 399, 10, -3 },
              { -4081, 10, -4 }
            },
            y {
              { -13335, 10, -4 },
              { -11313, 10, -4 },
              { -4723, 10, -4 },
              { -5398, 10, -4 },
              { -15416, 10, -4 },
              { 6038, 10, -4 },
              { -1651, 10, -3 },
              { 803, 10, -4 },
              { -14217, 10, -4 },
              { 8532, 10, -4 },
              { -26779, 10, -4 },
              { 37702, 10, -4 },
              { -46071, 10, -4 },
              { -4642, 10, -4 },
              { -12152, 10, -4 },
              { -11393, 10, -4 },
              { 19197, 10, -4 },
              { -11554, 10, -4 },
              { -10669, 10, -4 },
              { -24983, 10, -4 },
              { -7991, 10, -4 },
              { -9474, 10, -4 },
              { -8588, 10, -4 },
              { 3262, 10, -3 },
              { -5762, 10, -4 },
              { 3881, 10, -3 },
              { -36562, 10, -4 },
              { -4031, 10, -4 },
              { 51215, 10, -4 },
              { 49776, 10, -4 },
              { 56873, 10, -4 },
              { 11501, 10, -4 },
              { 18464, 10, -4 },
              { 18719, 10, -4 },
              { -9012, 10, -4 },
              { -742, 10, -3 },
              { 34295, 10, -4 },
              { 2239, 10, -4 },
              { 56462, 10, -4 },
              { 53751, 10, -4 },
              { 6653, 10, -3 }
            },
            z {
              { -25893, 10, -4 },
              { 28445, 10, -4 },
              { 6487, 10, -4 },
              { -16744, 10, -4 },
              { 2135, 10, -4 },
              { 175, 10, -3 },
              { -16169, 10, -4 },
              { -1193, 10, -3 },
              { 2715, 10, -4 },
              { 2627, 10, -4 },
              { 37, 10, -2 },
              { -9925, 10, -4 },
              { 7471, 10, -4 },
              { 3432, 10, -4 },
              { 1146, 10, -4 },
              { 498, 10, -3 },
              { 3312, 10, -4 },
              { -11643, 10, -4 },
              { 12357, 10, -4 },
              { 5078, 10, -4 },
              { -2009, 10, -4 },
              { -13219, 10, -4 },
              { 1078, 10, -3 },
              { 245, 10, -3 },
              { -3694, 10, -4 },
              { 14095, 10, -4 },
              { 6392, 10, -4 },
              { -10826, 10, -4 },
              { 12954, 10, -4 },
              { -10639, 10, -4 },
              { 385, 10, -4 },
              { 1402, 10, -4 },
              { -5059, 10, -4 },
              { 1267, 10, -3 },
              { -23201, 10, -4 },
              { 19476, 10, -4 },
              { 23846, 10, -4 },
              { -16826, 10, -4 },
              { 21839, 10, -4 },
              { -20664, 10, -4 },
              { -745, 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 "00B7F91B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 789967, 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 { 40597, 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 {
                  "10074138 170 16894795789226414626",
                  "10165383 225 17035891108639950000",
                  "10937287 8 17689707984720787057",
                  "11578080 2 17053816111858350610",
                  "11991303 11 16895410386309353886",
                  "12166972 35 17775287200884111339",
                  "12173636 292 17041194113365976157",
                  "12293681 4 17761758582288106031",
                  "12522641 24 18193571167229555619",
                  "12741549 16 17822276960384756476",
                  "12788726 201 18189892011737385432",
                  "13134695 92 18409725136727140991",
                  "13540713 4 17625519209373247858",
                  "13540713 5 17755872909910428106",
                  "13583140 156 18336552724172943347",
                  "13590594 115 18412831265707994377",
                  "13692114 37 17333352520520050089",
                  "13911987 19 18117018730933859006",
                  "15210252 30 18259989297092794820",
                  "15439362 3 17980200008909504936",
                  "16988056 13 18338221752490176085",
                  "17138139 8 16971622016707663140",
                  "21641784 216 18189914032367411340",
                  "21860390 5 18341613762782680357",
                  "23559900 14 18336542845652782035",
                  "283562 15 18337399241010007152",
                  "340366 18 17988363792186626935",
                  "3493558 16 17750243516789815356",
                  "474 4 18195514020790624755",
                  "7164475 11 18120654626713329834",
                  "9981440 41 16976164580583791088"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 58428, 10, -2 },
                  { 946, 10, -2 },
                  { 7, 10, 0 },
                  { 184, 10, -2 },
                  { 929, 10, -2 },
                  { 1268, 10, -2 },
                  { 6, 10, -2 },
                  { -697, 10, -2 },
                  { 29, 10, -1 },
                  { -65, 10, -1 },
                  { -12, 10, -1 },
                  { 47, 10, -2 },
                  { -39, 10, -2 },
                  { -26, 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 { 1235389, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3332, 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,
              16,
              3,
              15,
              12,
              5,
              11,
              6,
              17,
              9,
              8,
              14,
              4,
              13,
              7,
              10,
              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 {
          "38",
          "1 -0.18",
          "10 -0.85",
          "11 -0.71",
          "12 -0.62",
          "13 -0.56",
          "14 -0.07",
          "15 -0.02",
          "16 0.05",
          "17 0.51",
          "18 0.18",
          "19 0.18",
          "2 -0.18",
          "20 0.31",
          "21 -0.14",
          "22 -0.15",
          "23 -0.15",
          "24 0.17",
          "25 1.16",
          "26 -0.15",
          "27 0.54",
          "28 0.91",
          "29 -0.15",
          "3 -0.28",
          "30 0.16",
          "31 -0.15",
          "32 0.4",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "39 0.15",
          "4 -0.34",
          "40 0.15",
          "41 0.15",
          "5 -0.34",
          "6 -0.34",
          "7 -0.34",
          "8 -0.34",
          "9 0.59"
        }
      },
      {
        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 { 7, 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 {
          "8",
          "1 10 cation",
          "1 10 donor",
          "1 11 acceptor",
          "1 12 acceptor",
          "1 13 acceptor",
          "5 9 11 14 16 20 rings",
          "6 12 24 26 29 30 31 rings",
          "6 15 18 19 21 22 23 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      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
    }
  }
}