PC-Compounds ::= {
  {
    id {
      id cid 3526599
    },
    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 {
        o,
        o,
        o,
        o,
        o,
        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
      },
      charge {
        {
          aid 4,
          value -1
        },
        {
          aid 9,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19
      },
      aid2 {
        12,
        20,
        21,
        9,
        9,
        12,
        13,
        26,
        13,
        20,
        29,
        20,
        21,
        31,
        16,
        11,
        12,
        22,
        23,
        14,
        15,
        19,
        17,
        24,
        18,
        25,
        17,
        18,
        27,
        28,
        21,
        30
      },
      order {
        double,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -6287, 10, -4 },
              { -42725, 10, -4 },
              { -58214, 10, -4 },
              { 57648, 10, -4 },
              { 62019, 10, -4 },
              { -15829, 10, -4 },
              { -29608, 10, -4 },
              { -50697, 10, -4 },
              { 54647, 10, -4 },
              { 6033, 10, -4 },
              { 18877, 10, -4 },
              { -5825, 10, -4 },
              { -2761, 10, -3 },
              { 22296, 10, -4 },
              { 27104, 10, -4 },
              { 42542, 10, -4 },
              { 3419, 10, -3 },
              { 38999, 10, -4 },
              { -36879, 10, -4 },
              { -41099, 10, -4 },
              { -49582, 10, -4 },
              { 7089, 10, -4 },
              { 4137, 10, -4 },
              { 15843, 10, -4 },
              { 24424, 10, -4 },
              { -14451, 10, -4 },
              { 36625, 10, -4 },
              { 45255, 10, -4 },
              { -22371, 10, -4 },
              { -35537, 10, -4 },
              { -59275, 10, -4 }
            },
            y {
              { -1446, 10, -3 },
              { -24703, 10, -4 },
              { 1861, 10, -3 },
              { 9515, 10, -4 },
              { -9864, 10, -4 },
              { 6749, 10, -4 },
              { -8901, 10, -4 },
              { -315, 10, -3 },
              { 178, 10, -4 },
              { 3493, 10, -4 },
              { 2615, 10, -4 },
              { -2652, 10, -4 },
              { 3943, 10, -4 },
              { 1288, 10, -3 },
              { -8446, 10, -4 },
              { 1, 10, -1 },
              { 12068, 10, -4 },
              { -9256, 10, -4 },
              { 13438, 10, -4 },
              { -13124, 10, -4 },
              { 10066, 10, -4 },
              { -1774, 10, -4 },
              { 13954, 10, -4 },
              { 21528, 10, -4 },
              { -16494, 10, -4 },
              { 1631, 10, -3 },
              { 20244, 10, -4 },
              { -1803, 10, -3 },
              { -15819, 10, -4 },
              { 2366, 10, -3 },
              { -5827, 10, -4 }
            },
            z {
              { -8526, 10, -4 },
              { 1131, 10, -3 },
              { 7004, 10, -4 },
              { 1832, 10, -3 },
              { 898, 10, -3 },
              { -9721, 10, -4 },
              { 931, 10, -4 },
              { 928, 10, -3 },
              { 10489, 10, -4 },
              { -191, 10, -2 },
              { -11288, 10, -4 },
              { -11894, 10, -4 },
              { -3446, 10, -4 },
              { -26, 10, -2 },
              { -12887, 10, -4 },
              { 3118, 10, -4 },
              { 464, 10, -3 },
              { -5645, 10, -4 },
              { -164, 10, -3 },
              { 7447, 10, -4 },
              { 5227, 10, -4 },
              { -28674, 10, -4 },
              { -21804, 10, -4 },
              { -1334, 10, -4 },
              { -19673, 10, -4 },
              { -129, 10, -2 },
              { 11379, 10, -4 },
              { -7081, 10, -4 },
              { -61, 10, -3 },
              { -5004, 10, -4 },
              { 14022, 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 "0035CFC700000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 561925, 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 { 55989, 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 18202560713709481552",
                  "10319926 262 18410019818543527711",
                  "10498660 4 11023838223349944791",
                  "10670039 82 12751245796068202922",
                  "12403259 118 18272373104993175269",
                  "12507557 5 17847062194537471977",
                  "12523318 42 18340491174749634763",
                  "12553582 1 15140677011803584189",
                  "12596602 18 18409445908192218304",
                  "12616971 3 16805611377724901575",
                  "12633257 1 17821736039244541509",
                  "12670546 177 10015865366581209519",
                  "12892183 10 18342457015408104534",
                  "13103583 49 18040434382187224809",
                  "13668630 136 13767933416215731497",
                  "13675066 3 18272095984738496783",
                  "13914758 101 17749098990559024343",
                  "14251764 30 13984670256352694361",
                  "14341114 176 18410864230478000900",
                  "14420673 8 18188210879928869834",
                  "14528608 73 11455886958060758202",
                  "14576447 43 12901541313708802204",
                  "15188451 53 18188207719128066075",
                  "15238133 3 18273217512954648860",
                  "15348495 7 18411136965364985192",
                  "15537594 2 16298382448727142554",
                  "16988056 13 11155373787513858931",
                  "17780758 139 18186799184265453441",
                  "17870717 6 8286201643790552305",
                  "1813 80 16081377327584333566",
                  "18222031 100 15719385174743457556",
                  "193927 3 14923942319392465860",
                  "200 152 14273732941400302996",
                  "20871999 31 9943807781354782085",
                  "21033648 29 18060427901832399653",
                  "21065198 48 18114470075137614781",
                  "21065199 12 18341899588434479199",
                  "21637258 2 15791720906885024432",
                  "221357 26 8574426504977597631",
                  "23198884 109 12103847864728380589",
                  "23402655 69 10880003462325985950",
                  "23559900 14 18196115277642132559",
                  "26918003 58 18411700976154313653",
                  "2767999 5 15339113537827331856",
                  "2838139 119 13902190391848454362",
                  "2871803 45 11314026872776313404",
                  "2916195 48 17704348866448795185",
                  "312425 54 18259980466344135338",
                  "314194 84 15864072083285928356",
                  "3472631 163 14333124195651018648",
                  "351380 180 18060702767002290597",
                  "351380 3 16153428345953185361",
                  "3737641 26 16879054257872452458",
                  "4259306 186 14129331880364535080",
                  "465052 167 15140973841240690921",
                  "474 4 15697999638928031367",
                  "5104073 3 18041857215201648969",
                  "543368 44 13326854435676809851",
                  "559249 180 17313101956689560747",
                  "573450 72 18040725796440724183",
                  "5924683 9 18341895255604229559",
                  "7970288 3 15719397252075553921"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 3829, 10, -1 },
                  { 1475, 10, -2 },
                  { 167, 10, -2 },
                  { 146, 10, -2 },
                  { 171, 10, -2 },
                  { 33, 10, -2 },
                  { 13, 10, -2 },
                  { -105, 10, -2 },
                  { -888, 10, -2 },
                  { -177, 10, -2 },
                  { -42, 10, -2 },
                  { 107, 10, -2 },
                  { 7, 10, -2 },
                  { 97, 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 { 821299, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2092, 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 "2012.02.08"
            },
            value ivec {
              2,
              31,
              28,
              33,
              32,
              23,
              8,
              11,
              27,
              34,
              13,
              21,
              14,
              22,
              29,
              7,
              12,
              30,
              24,
              10,
              25,
              9,
              26,
              1,
              18,
              20,
              16,
              17,
              19,
              15,
              3,
              4,
              6,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "29",
          "1 -0.57",
          "10 0.2",
          "11 -0.14",
          "12 0.57",
          "13 0.22",
          "14 -0.15",
          "15 -0.15",
          "16 0.13",
          "17 -0.15",
          "18 -0.15",
          "19 -0.14",
          "2 -0.57",
          "20 0.69",
          "21 0.62",
          "24 0.15",
          "25 0.15",
          "26 0.37",
          "27 0.15",
          "28 0.15",
          "29 0.37",
          "3 -0.57",
          "30 0.15",
          "31 0.37",
          "4 -0.52",
          "5 -0.52",
          "6 -0.54",
          "7 -0.54",
          "8 -0.49",
          "9 0.91"
        }
      },
      {
        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 {
          "11",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 anion",
          "1 5 acceptor",
          "1 6 donor",
          "1 7 donor",
          "1 8 donor",
          "6 11 14 15 16 17 18 rings",
          "6 7 8 13 19 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      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 15
    }
  }
}