PC-Compounds ::= {
  {
    id {
      id cid 1328227
    },
    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
      },
      element {
        cl,
        s,
        s,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 7,
          value -1
        },
        {
          aid 10,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        7,
        8,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        21,
        23,
        23,
        23
      },
      aid2 {
        22,
        5,
        6,
        9,
        11,
        4,
        9,
        12,
        23,
        10,
        10,
        17,
        13,
        14,
        15,
        16,
        20,
        26,
        21,
        27,
        18,
        24,
        19,
        25,
        18,
        19,
        28,
        29,
        22,
        30,
        22,
        31,
        32,
        33,
        34
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 4,
        top 9,
        bottom 12,
        below -1,
        parity any,
        type tetrahedral
      },
      planar {
        left 3,
        ltop 4,
        lbottom 12,
        right 9,
        rtop -1,
        rbottom 2,
        parity any,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { -53892, 10, -4 },
              { -21281, 10, -4 },
              { 5265, 10, -4 },
              { 9263, 10, -4 },
              { -23794, 10, -4 },
              { -24081, 10, -4 },
              { 50252, 10, -4 },
              { 60905, 10, -4 },
              { -5365, 10, -4 },
              { 50952, 10, -4 },
              { -30496, 10, -4 },
              { 18909, 10, -4 },
              { -34299, 10, -4 },
              { -33738, 10, -4 },
              { 18356, 10, -4 },
              { 3008, 10, -3 },
              { 40144, 10, -4 },
              { 28972, 10, -4 },
              { 40698, 10, -4 },
              { -41571, 10, -4 },
              { -4101, 10, -3 },
              { -44926, 10, -4 },
              { 657, 10, -4 },
              { 9774, 10, -4 },
              { 31114, 10, -4 },
              { -31717, 10, -4 },
              { -30715, 10, -4 },
              { 28202, 10, -4 },
              { 49264, 10, -4 },
              { -44541, 10, -4 },
              { -43538, 10, -4 },
              { -6005, 10, -4 },
              { -5088, 10, -4 },
              { 6951, 10, -4 }
            },
            y {
              { -36768, 10, -4 },
              { 16568, 10, -4 },
              { 1933, 10, -3 },
              { 29771, 10, -4 },
              { 23587, 10, -4 },
              { 22877, 10, -4 },
              { -29905, 10, -4 },
              { -1388, 10, -3 },
              { 10228, 10, -4 },
              { -181, 10, -2 },
              { 1497, 10, -4 },
              { 815, 10, -3 },
              { -4654, 10, -4 },
              { -3868, 10, -4 },
              { -5017, 10, -4 },
              { 1262, 10, -3 },
              { -9246, 10, -4 },
              { -13715, 10, -4 },
              { 3923, 10, -4 },
              { -16544, 10, -4 },
              { -15758, 10, -4 },
              { -22097, 10, -4 },
              { 40999, 10, -4 },
              { -8676, 10, -4 },
              { 22823, 10, -4 },
              { -527, 10, -4 },
              { 867, 10, -4 },
              { -23899, 10, -4 },
              { 7761, 10, -4 },
              { -21383, 10, -4 },
              { -19981, 10, -4 },
              { 42514, 10, -4 },
              { 40183, 10, -4 },
              { 49914, 10, -4 }
            },
            z {
              { -2233, 10, -4 },
              { 264, 10, -4 },
              { 8303, 10, -4 },
              { -3339, 10, -4 },
              { -12181, 10, -4 },
              { 13021, 10, -4 },
              { 1784, 10, -4 },
              { -8781, 10, -4 },
              { 429, 10, -4 },
              { -2412, 10, -4 },
              { -442, 10, -4 },
              { 5099, 10, -4 },
              { 11358, 10, -4 },
              { -12781, 10, -4 },
              { 9668, 10, -4 },
              { -1956, 10, -4 },
              { 122, 10, -4 },
              { 7179, 10, -4 },
              { -4444, 10, -4 },
              { 10802, 10, -4 },
              { -13338, 10, -4 },
              { -1546, 10, -4 },
              { -4577, 10, -4 },
              { 15251, 10, -4 },
              { -5521, 10, -4 },
              { 21061, 10, -4 },
              { -2207, 10, -3 },
              { 10902, 10, -4 },
              { -9927, 10, -4 },
              { 20071, 10, -4 },
              { -2303, 10, -3 },
              { 3983, 10, -4 },
              { -13828, 10, -4 },
              { -5446, 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 "0014446300000004"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 592852, 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 { 40696, 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 {
                  "10622 236 17413575488013295079",
                  "10928967 22 18202281428808084758",
                  "10968037 57 18343301487820539115",
                  "11315621 246 18195542389571965158",
                  "12107183 9 18342190955739075625",
                  "12553582 1 18261386733115609073",
                  "12633257 1 15338837637760538071",
                  "12760667 363 18272647953061980527",
                  "13009979 54 18059586796716971392",
                  "13103583 49 17632311072315610419",
                  "13533116 47 17909549798961704475",
                  "13690498 29 18187366506521832831",
                  "13955234 65 17766560527466314401",
                  "13989917 61 17760087719789100163",
                  "14251757 5 18116706318780649333",
                  "14251764 30 18410858797487238119",
                  "14767858 380 18189632695019733636",
                  "14866123 147 18341897334483860825",
                  "14950920 106 16128368307013984626",
                  "15188451 53 15984808381606530495",
                  "15352361 1 18411135848510022491",
                  "17492 89 18340484590437616907",
                  "17780758 139 17560804286057936042",
                  "17859628 70 18050285074786324105",
                  "1813 80 18271257100284800901",
                  "193927 3 18202286896427351078",
                  "19784866 34 8790893977429033341",
                  "20291156 8 18413106186443032041",
                  "20621476 21 17702399372789185166",
                  "20645477 70 17900810858715694377",
                  "20775438 99 17619890091326323339",
                  "20775530 9 18408880737429487643",
                  "21307412 95 18339070507078970175",
                  "21344244 246 18117566343511989924",
                  "221357 26 18334292093399816003",
                  "221490 88 18409729565017667400",
                  "22393880 68 18041269976954545120",
                  "22950370 63 18411706495034080834",
                  "23379529 103 18269844125207238950",
                  "235170 7 16732977647888879271",
                  "23559900 14 18338504340095141385",
                  "2838139 119 8142095242548033555",
                  "2871803 45 18187077386287057283",
                  "312425 83 14997383055998401403",
                  "314194 84 18338244884850910858",
                  "329604 57 18408606963703808342",
                  "3472631 163 11026054890758540507",
                  "44062 13 18336823100684512237",
                  "46194498 28 17387967831872889037",
                  "474 4 9078854969195708245",
                  "484985 159 18342176623185268851",
                  "5104073 3 17988925578156321440",
                  "5486654 36 18410022030894790777",
                  "6431902 208 18411417298118291214",
                  "6669772 16 17762065741186143244",
                  "70251023 43 18265613359129449729",
                  "7062679 13 18411698802816751618",
                  "7970288 3 18340768247005350967",
                  "88748 71 18339642360325651895"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 44359, 10, -2 },
                  { 1241, 10, -2 },
                  { 428, 10, -2 },
                  { 115, 10, -2 },
                  { 338, 10, -2 },
                  { 148, 10, -2 },
                  { 1, 10, -2 },
                  { -1537, 10, -2 },
                  { -199, 10, -2 },
                  { -39, 10, -2 },
                  { -47, 10, -2 },
                  { -82, 10, -2 },
                  { 7, 10, -2 },
                  { -9, 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 { 90592, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2588, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              4,
              5,
              8,
              1,
              6,
              2,
              3,
              10,
              9,
              7
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "31",
          "1 -0.18",
          "10 0.91",
          "11 -0.01",
          "12 0.06",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 0.13",
          "18 -0.15",
          "19 -0.15",
          "2 1.45",
          "20 -0.15",
          "21 -0.15",
          "22 0.18",
          "23 0.28",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 0.12",
          "30 0.15",
          "31 0.15",
          "4 -0.33",
          "5 -0.65",
          "6 -0.65",
          "7 -0.52",
          "8 -0.52",
          "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 { 5, 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 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 7 anion",
          "1 8 acceptor",
          "1 9 donor",
          "6 11 13 14 20 21 22 rings",
          "6 12 15 16 17 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}