PC-Compounds ::= {
  {
    id {
      id cid 31412
    },
    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
      },
      element {
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26
      },
      aid2 {
        15,
        16,
        4,
        5,
        7,
        6,
        8,
        9,
        13,
        10,
        14,
        16,
        17,
        15,
        18,
        11,
        19,
        12,
        20,
        16,
        21,
        15,
        22,
        18,
        27,
        17,
        28,
        29,
        30,
        23,
        31,
        24,
        32,
        25,
        33,
        26,
        34,
        25,
        35,
        26,
        36,
        37,
        38
      },
      order {
        double,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 3021, 10, -3 },
              { -30211, 10, -4 },
              { -7066, 10, -4 },
              { 7065, 10, -4 },
              { -16209, 10, -4 },
              { 16209, 10, -4 },
              { -11653, 10, -4 },
              { 11652, 10, -4 },
              { -30855, 10, -4 },
              { 30857, 10, -4 },
              { -35705, 10, -4 },
              { 35705, 10, -4 },
              { -10941, 10, -4 },
              { 10941, 10, -4 },
              { 26161, 10, -4 },
              { -26161, 10, -4 },
              { -277, 10, -3 },
              { 277, 10, -3 },
              { -40534, 10, -4 },
              { 40535, 10, -4 },
              { -49454, 10, -4 },
              { 49454, 10, -4 },
              { -54251, 10, -4 },
              { 5425, 10, -3 },
              { -58708, 10, -4 },
              { 58708, 10, -4 },
              { -17339, 10, -4 },
              { 17339, 10, -4 },
              { -6285, 10, -4 },
              { 6285, 10, -4 },
              { -37739, 10, -4 },
              { 3774, 10, -3 },
              { -5311, 10, -3 },
              { 5311, 10, -3 },
              { -61419, 10, -4 },
              { 61419, 10, -4 },
              { -69346, 10, -4 },
              { 69346, 10, -4 }
            },
            y {
              { -28849, 10, -4 },
              { 28848, 10, -4 },
              { 1118, 10, -4 },
              { -1119, 10, -4 },
              { -9782, 10, -4 },
              { 9782, 10, -4 },
              { 14389, 10, -4 },
              { -14388, 10, -4 },
              { -72, 10, -2 },
              { 72, 10, -2 },
              { 6007, 10, -4 },
              { -6007, 10, -4 },
              { -22807, 10, -4 },
              { 22806, 10, -4 },
              { -17288, 10, -4 },
              { 17287, 10, -4 },
              { 25123, 10, -4 },
              { -25123, 10, -4 },
              { -17445, 10, -4 },
              { 17445, 10, -4 },
              { 8856, 10, -4 },
              { -8855, 10, -4 },
              { -14657, 10, -4 },
              { 14658, 10, -4 },
              { -1513, 10, -4 },
              { 1513, 10, -4 },
              { -31581, 10, -4 },
              { 3158, 10, -3 },
              { 35407, 10, -4 },
              { -35407, 10, -4 },
              { -27941, 10, -4 },
              { 2794, 10, -3 },
              { 1909, 10, -3 },
              { -19089, 10, -4 },
              { -22821, 10, -4 },
              { 2282, 10, -3 },
              { 654, 10, -4 },
              { -654, 10, -4 }
            },
            z {
              { -8, 10, -4 },
              { -1, 10, -4 },
              { 1, 10, -4 },
              { -1, 10, -4 },
              { 2, 10, -4 },
              { 0, 10, 0 },
              { 1, 10, -4 },
              { -2, 10, -4 },
              { 4, 10, -4 },
              { -1, 10, -4 },
              { -5, 10, -4 },
              { -3, 10, -4 },
              { 2, 10, -4 },
              { 5, 10, -4 },
              { -4, 10, -4 },
              { -6, 10, -4 },
              { 3, 10, -4 },
              { 0, 10, 0 },
              { 1, 10, -3 },
              { -1, 10, -4 },
              { -9, 10, -4 },
              { 0, 10, 0 },
              { 7, 10, -4 },
              { 5, 10, -4 },
              { -3, 10, -4 },
              { 4, 10, -4 },
              { 2, 10, -4 },
              { 7, 10, -4 },
              { 4, 10, -4 },
              { -1, 10, -4 },
              { 17, 10, -4 },
              { 0, 10, 0 },
              { -15, 10, -4 },
              { 0, 10, 0 },
              { 12, 10, -4 },
              { 7, 10, -4 },
              { -5, 10, -4 },
              { 7, 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 "00007AB400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 940597, 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 { 40752, 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 18337100285616973440",
                  "10411042 1 17906453225967508950",
                  "10616163 171 18411982429534615236",
                  "10675989 125 16894819948982508693",
                  "10906281 52 18337692882689992522",
                  "10967382 1 18410575093321669734",
                  "1100329 8 18266740379426488346",
                  "11112241 14 16340866637806722288",
                  "11135609 12 17750814310144530267",
                  "11963148 33 18336258050092306410",
                  "12011746 2 18410575106137915510",
                  "12107183 9 17762055432651670219",
                  "12236239 1 18410856572524691457",
                  "12788726 201 17561092371042199424",
                  "12838862 33 18339060679808973028",
                  "13140716 1 17978510063404318961",
                  "13402501 40 18410575101842948160",
                  "13862211 1 18410570712413037666",
                  "14341114 176 18409736153407672635",
                  "14787075 74 18408602578003927563",
                  "14790565 3 18410860979193266372",
                  "15196674 1 18410855442948292613",
                  "15927050 60 17550105209381799396",
                  "1601671 61 18410855481650477618",
                  "17349148 13 18113618992981734876",
                  "17492 89 18266740177785416010",
                  "1813 80 17312825961146972292",
                  "19591789 44 18410855421573884302",
                  "20028762 73 18130221666027969639",
                  "21236236 1 18412545397164148153",
                  "21267235 1 18411144627692161870",
                  "21279426 13 18338516330983981519",
                  "21421861 104 18114453445383123018",
                  "22393880 68 18266465304304516054",
                  "23402539 116 18342452681585753263",
                  "23559900 14 18339634650706699801",
                  "3004659 81 18260830406434300300",
                  "3178227 256 18336560407974210355",
                  "335352 9 18410855498782867903",
                  "338550 245 18335143132574127468",
                  "34934 24 18411415146186500214",
                  "350125 39 18410856576846480745",
                  "3680242 22 18334854983582157954",
                  "3886686 26 17036943968971047082",
                  "4073 2 18041285460053620195",
                  "4214541 1 18410573955129300321",
                  "474229 33 18411699898048846663",
                  "5104073 3 18338798901177353097",
                  "59755656 215 18410014329897213398",
                  "6138700 20 18409450271752487162",
                  "9709674 26 18410863135609779342"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 52333, 10, -2 },
                  { 1211, 10, -2 },
                  { 299, 10, -2 },
                  { 61, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1233092, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2608, 10, -1 }
              }
            }
          }
        },
        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 "2010.05.05"
            },
            value ivec {
              1
            }
          }
        }
      }
    },
    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 -0.57",
          "11 0.09",
          "12 0.09",
          "13 -0.15",
          "14 -0.15",
          "15 0.4",
          "16 0.4",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "7 0.09",
          "8 0.09"
        }
      },
      {
        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 { 0, 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 1 acceptor",
          "1 2 acceptor",
          "6 10 12 20 22 24 26 rings",
          "6 3 4 5 8 13 18 rings",
          "6 3 4 6 7 14 17 rings",
          "6 3 5 7 9 11 16 rings",
          "6 4 6 8 10 12 15 rings",
          "6 9 11 19 21 23 25 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      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 1
    }
  }
}