PC-Compounds ::= {
  {
    id {
      id cid 29921482
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        n,
        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
      },
      charge {
        {
          aid 3,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        23,
        23,
        23
      },
      aid2 {
        3,
        4,
        5,
        12,
        13,
        34,
        9,
        17,
        29,
        8,
        10,
        11,
        13,
        14,
        10,
        15,
        24,
        12,
        25,
        16,
        16,
        15,
        26,
        27,
        28,
        18,
        19,
        21,
        30,
        22,
        31,
        21,
        22,
        23,
        32,
        33,
        35,
        36,
        37
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { -41516, 10, -4 },
              { -38053, 10, -4 },
              { -45268, 10, -4 },
              { -32414, 10, -4 },
              { -52768, 10, -4 },
              { 24385, 10, -4 },
              { -10875, 10, -4 },
              { -17402, 10, -4 },
              { 10413, 10, -4 },
              { 3039, 10, -4 },
              { -18456, 10, -4 },
              { -32273, 10, -4 },
              { -31318, 10, -4 },
              { -9823, 10, -4 },
              { 3995, 10, -4 },
              { -38691, 10, -4 },
              { 34166, 10, -4 },
              { 45594, 10, -4 },
              { 32425, 10, -4 },
              { 53543, 10, -4 },
              { 55282, 10, -4 },
              { 42114, 10, -4 },
              { 63901, 10, -4 },
              { 797, 10, -3 },
              { -13448, 10, -4 },
              { -14528, 10, -4 },
              { 9638, 10, -4 },
              { -49467, 10, -4 },
              { 2812, 10, -3 },
              { 47061, 10, -4 },
              { 23737, 10, -4 },
              { 6415, 10, -3 },
              { 40677, 10, -4 },
              { -4753, 10, -3 },
              { 6901, 10, -3 },
              { 59415, 10, -4 },
              { 71339, 10, -4 }
            },
            y {
              { -22175, 10, -4 },
              { 28007, 10, -4 },
              { -22932, 10, -4 },
              { -32924, 10, -4 },
              { -19965, 10, -4 },
              { 15603, 10, -4 },
              { 4128, 10, -4 },
              { 16364, 10, -4 },
              { 15857, 10, -4 },
              { 4046, 10, -4 },
              { -7664, 10, -4 },
              { -7397, 10, -4 },
              { 16447, 10, -4 },
              { 28156, 10, -4 },
              { 2789, 10, -3 },
              { 4635, 10, -4 },
              { 5762, 10, -4 },
              { 5191, 10, -4 },
              { -3416, 10, -4 },
              { -13734, 10, -4 },
              { -4557, 10, -4 },
              { -13164, 10, -4 },
              { -24156, 10, -4 },
              { -5355, 10, -4 },
              { -17058, 10, -4 },
              { 37724, 10, -4 },
              { 37153, 10, -4 },
              { 4942, 10, -4 },
              { 24215, 10, -4 },
              { 12284, 10, -4 },
              { -3069, 10, -4 },
              { -4889, 10, -4 },
              { -20218, 10, -4 },
              { 26065, 10, -4 },
              { -26997, 10, -4 },
              { -33268, 10, -4 },
              { -20405, 10, -4 }
            },
            z {
              { -1572, 10, -4 },
              { 5919, 10, -4 },
              { -15771, 10, -4 },
              { 2706, 10, -4 },
              { 7634, 10, -4 },
              { -4496, 10, -4 },
              { -155, 10, -3 },
              { 1275, 10, -4 },
              { -2571, 10, -4 },
              { -3447, 10, -4 },
              { -2394, 10, -4 },
              { -48, 10, -3 },
              { 3171, 10, -4 },
              { 2118, 10, -4 },
              { 206, 10, -4 },
              { 2297, 10, -4 },
              { -2092, 10, -4 },
              { -1007, 10, -3 },
              { 8267, 10, -4 },
              { 2672, 10, -4 },
              { -7688, 10, -4 },
              { 10647, 10, -4 },
              { 5218, 10, -4 },
              { -5847, 10, -4 },
              { -4653, 10, -4 },
              { 4275, 10, -4 },
              { 923, 10, -4 },
              { 3692, 10, -4 },
              { -839, 10, -3 },
              { -18176, 10, -4 },
              { 14783, 10, -4 },
              { -13961, 10, -4 },
              { 18789, 10, -4 },
              { 6904, 10, -4 },
              { -4045, 10, -4 },
              { 9322, 10, -4 },
              { 12318, 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 "01C890CA00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 767594, 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 { 5084, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10369192 42 17341783954456630760",
                  "10595046 47 18335146401809208572",
                  "10616163 171 18411139095874693294",
                  "10622 236 18335691754559171766",
                  "10693767 8 17840005675494000671",
                  "11036077 4 18200882777503548393",
                  "11545043 162 17917988361092983850",
                  "11796584 16 18269275664979016628",
                  "12107183 9 18193280689252501040",
                  "12236239 1 18114752517072933812",
                  "12422481 6 17274834579038639071",
                  "12616971 3 17749960964319507988",
                  "12760667 363 18412542145905586167",
                  "12839892 36 18131070415736642726",
                  "13140716 1 18343019990768060249",
                  "13167823 11 18335141990307725788",
                  "13533116 47 18265334095744190161",
                  "13540713 5 18339095885746082437",
                  "13911852 28 18050288360874642795",
                  "14251751 18 18342734092691952930",
                  "14420673 8 18125162641477591790",
                  "14866123 147 18411705366307040883",
                  "15042514 8 18411703158272195017",
                  "15188451 53 16701732878150946663",
                  "15196674 1 18409449181010083560",
                  "15250474 111 18334289843227434010",
                  "15352361 1 18410011069790104138",
                  "15537594 2 18260559895949933984",
                  "17492 89 18265895933216854723",
                  "17857418 61 18409727374331177774",
                  "18222031 100 18201431544905265351",
                  "19141452 34 18337956671049900692",
                  "20281475 54 18335138700315674684",
                  "21033648 29 16056887892192688944",
                  "21267235 1 18409459088982482401",
                  "22950370 63 18408890650303566856",
                  "23522609 53 18049197520147748213",
                  "23559900 14 18339352076139239985",
                  "25147074 1 18265916785463029037",
                  "3004659 81 18040149622214692906",
                  "314194 84 18266462190195009982",
                  "335352 9 18411138039919328821",
                  "351380 3 18408605889450411242",
                  "44062 13 18409729521593240804",
                  "4409770 3 18044649794200452413",
                  "46194498 28 16589148414551140934",
                  "463206 1 18264209286501409546",
                  "465052 167 18340212993580122022",
                  "5104073 3 18201721756183391392",
                  "5486654 36 18334301976361728825",
                  "559249 180 18337106766110315925",
                  "76465 3 18411978095875826789",
                  "7970288 3 18339636849456077414",
                  "88748 71 18262522605836311715"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 44872, 10, -2 },
                  { 1357, 10, -2 },
                  { 35, 10, -1 },
                  { 92, 10, -2 },
                  { 1238, 10, -2 },
                  { 31, 10, -2 },
                  { 1, 10, -1 },
                  { 1109, 10, -2 },
                  { -36, 10, -2 },
                  { -36, 10, -1 },
                  { -25, 10, -2 },
                  { 22, 10, -2 },
                  { 26, 10, -2 },
                  { -153, 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 { 976935, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 245, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              3,
              17,
              9,
              6,
              19,
              4,
              8,
              2,
              10,
              15,
              11,
              13,
              5,
              14,
              12,
              16,
              18,
              7,
              20
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "32",
          "1 1.46",
          "10 -0.15",
          "11 -0.15",
          "12 -0.01",
          "13 0.08",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 0.1",
          "18 -0.15",
          "19 -0.15",
          "2 -0.53",
          "20 -0.14",
          "21 -0.15",
          "22 -0.15",
          "23 0.14",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.4",
          "3 -0.82",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.45",
          "4 -0.82",
          "5 -0.82",
          "6 -0.6",
          "9 0.1"
        }
      },
      {
        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 { 3, 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 {
          "10",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 cation",
          "1 6 donor",
          "4 1 3 4 5 anion",
          "6 17 18 19 20 21 22 rings",
          "6 7 8 11 12 13 16 rings",
          "6 7 8 9 10 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      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 19
    }
  }
}