PC-Compounds ::= {
  {
    id {
      id cid 843075
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        12,
        13,
        13,
        13,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        21,
        22,
        22,
        22
      },
      aid2 {
        11,
        12,
        14,
        21,
        15,
        22,
        17,
        20,
        14,
        15,
        16,
        11,
        16,
        26,
        10,
        12,
        13,
        11,
        14,
        15,
        23,
        24,
        25,
        17,
        18,
        19,
        27,
        20,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { 11566, 10, -4 },
              { -8842, 10, -4 },
              { 37111, 10, -4 },
              { -38565, 10, -4 },
              { 8614, 10, -4 },
              { 49742, 10, -4 },
              { -14125, 10, -4 },
              { -1174, 10, -3 },
              { 23329, 10, -4 },
              { 9351, 10, -4 },
              { 1808, 10, -4 },
              { 25935, 10, -4 },
              { 3385, 10, -3 },
              { 3414, 10, -4 },
              { 38499, 10, -4 },
              { -18975, 10, -4 },
              { -33794, 10, -4 },
              { -43058, 10, -4 },
              { -5533, 10, -3 },
              { -52058, 10, -4 },
              { -15758, 10, -4 },
              { 49026, 10, -4 },
              { 30245, 10, -4 },
              { 37585, 10, -4 },
              { 42288, 10, -4 },
              { -17289, 10, -4 },
              { -41647, 10, -4 },
              { -65311, 10, -4 },
              { -57852, 10, -4 },
              { -25272, 10, -4 },
              { -9871, 10, -4 },
              { -17779, 10, -4 },
              { 54765, 10, -4 },
              { 4611, 10, -3 },
              { 55034, 10, -4 }
            },
            y {
              { 12759, 10, -4 },
              { -26295, 10, -4 },
              { 23927, 10, -4 },
              { -739, 10, -4 },
              { -35943, 10, -4 },
              { 4686, 10, -4 },
              { 24091, 10, -4 },
              { 646, 10, -4 },
              { -10077, 10, -4 },
              { -12824, 10, -4 },
              { -13, 10, -2 },
              { 3443, 10, -4 },
              { -20554, 10, -4 },
              { -25955, 10, -4 },
              { 10221, 10, -4 },
              { 12835, 10, -4 },
              { 11677, 10, -4 },
              { 21277, 10, -4 },
              { 14227, 10, -4 },
              { 87, 10, -3 },
              { -38828, 10, -4 },
              { 31855, 10, -4 },
              { -30151, 10, -4 },
              { -22068, 10, -4 },
              { -17912, 10, -4 },
              { -7876, 10, -4 },
              { 31986, 10, -4 },
              { 18363, 10, -4 },
              { -8247, 10, -4 },
              { -3738, 10, -3 },
              { -46283, 10, -4 },
              { -42179, 10, -4 },
              { 29557, 10, -4 },
              { 42385, 10, -4 },
              { 30056, 10, -4 }
            },
            z {
              { 54, 10, -4 },
              { 4991, 10, -4 },
              { 751, 10, -4 },
              { -596, 10, -4 },
              { -6503, 10, -4 },
              { 407, 10, -4 },
              { -13, 10, -4 },
              { -649, 10, -4 },
              { -425, 10, -4 },
              { -719, 10, -4 },
              { -501, 10, -4 },
              { 4, 10, -4 },
              { -566, 10, -4 },
              { -1187, 10, -4 },
              { 392, 10, -4 },
              { -409, 10, -4 },
              { -388, 10, -4 },
              { -188, 10, -4 },
              { -278, 10, -4 },
              { -526, 10, -4 },
              { 5197, 10, -4 },
              { 115, 10, -3 },
              { 3234, 10, -4 },
              { -10744, 10, -4 },
              { 588, 10, -3 },
              { -957, 10, -4 },
              { 0, 10, 0 },
              { -174, 10, -4 },
              { -672, 10, -4 },
              { 10381, 10, -4 },
              { 1062, 10, -3 },
              { -5018, 10, -4 },
              { 10173, 10, -4 },
              { 1399, 10, -4 },
              { -7812, 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 "000CDD4300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 514256, 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 { 35523, 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 {
                  "10050765 1 18266177426280665840",
                  "10090160 65 18408316666753443477",
                  "10411042 1 17546446674281669214",
                  "10493431 412 18338232777407175268",
                  "10835480 77 18263637386785696333",
                  "1100329 8 18337103471960707634",
                  "11370993 70 18409166597757509955",
                  "11578080 2 16915361428764751666",
                  "12107183 9 17191232925222338769",
                  "12390115 104 18124050167659511464",
                  "12403259 226 17900537874620049438",
                  "12553582 1 16897366409248026195",
                  "12788726 201 17758106382554764810",
                  "13140716 1 18335697252391526482",
                  "13583140 156 16371824357964235116",
                  "138480 1 17689997838856958331",
                  "14528608 73 18412825776697462189",
                  "14787075 74 18201151139792311405",
                  "14790565 3 18411985754056314177",
                  "15196674 1 18410855426327605629",
                  "19427546 62 18409450267504934165",
                  "20028762 73 18199739263599065631",
                  "204376 136 18410856576999208209",
                  "20645477 70 18265051340614043639",
                  "21049683 118 18192967495752029320",
                  "21197605 99 18339087085753653907",
                  "21236236 1 18268710695927106239",
                  "21709351 56 18195800774176777325",
                  "221490 88 18194128412938951595",
                  "22182313 1 18195833922750698406",
                  "23227448 37 18267022941288855700",
                  "23558518 356 17971755725316336762",
                  "23559900 14 17977658719825243833",
                  "239999 70 18129384799902161638",
                  "335352 9 18410856552067928030",
                  "33824 294 18336547097490907267",
                  "350125 39 18337390431615455596",
                  "4340502 62 18411420617837399469",
                  "474 4 18412544284261118904",
                  "474229 33 18410291436849706355",
                  "5104073 3 18335424513462523649",
                  "5171179 24 17196846399568789209",
                  "5486654 2 18410859871360632109",
                  "59755656 215 18339648850142432462",
                  "59755656 520 18334289903335234182",
                  "621550 34 18187925007068814909",
                  "6327066 14 18264767830372351164",
                  "633830 44 18271805666635250181",
                  "7364860 26 18124595284370383327",
                  "7808743 9 18265329706610192152",
                  "8272917 22 18269276755526273909",
                  "9709674 26 18193563268563099707",
                  "9999458 23 18337392617495437710"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 4164, 10, -1 },
                  { 105, 10, -1 },
                  { 425, 10, -2 },
                  { 63, 10, -2 },
                  { 529, 10, -2 },
                  { 325, 10, -2 },
                  { 0, 10, 0 },
                  { -905, 10, -2 },
                  { 7, 10, -2 },
                  { -178, 10, -2 },
                  { 21, 10, -2 },
                  { 1, 10, -2 },
                  { 12, 10, -2 },
                  { 46, 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 { 880133, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2359, 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 {
              1,
              21,
              36,
              26,
              4,
              2,
              37,
              30,
              10,
              24,
              22,
              13,
              16,
              28,
              6,
              23,
              18,
              11,
              27,
              34,
              12,
              32,
              5,
              35,
              15,
              17,
              14,
              33,
              3,
              29,
              9,
              8,
              19,
              7,
              25,
              31,
              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 {
          "26",
          "1 -0.08",
          "10 -0.09",
          "11 0.1",
          "12 -0.05",
          "13 0.18",
          "14 0.81",
          "15 0.81",
          "16 0.71",
          "17 0.05",
          "18 -0.15",
          "19 -0.15",
          "2 -0.43",
          "20 -0.01",
          "21 0.28",
          "22 0.28",
          "26 0.37",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.43",
          "4 -0.28",
          "5 -0.57",
          "6 -0.57",
          "7 -0.57",
          "8 -0.49",
          "9 -0.18"
        }
      },
      {
        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 {
          "7",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 donor",
          "5 1 9 10 11 12 rings",
          "5 4 17 18 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      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 5
    }
  }
}