PC-Compounds ::= {
  {
    id {
      id cid 12938
    },
    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,
        39,
        40,
        41
      },
      element {
        o,
        o,
        o,
        o,
        n,
        n,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        12,
        12,
        12,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        10,
        11,
        13,
        16,
        10,
        13,
        16,
        11,
        13,
        31,
        8,
        9,
        10,
        11,
        12,
        26,
        27,
        14,
        15,
        28,
        29,
        30,
        17,
        32,
        18,
        33,
        20,
        19,
        34,
        19,
        35,
        36,
        21,
        22,
        23,
        37,
        24,
        38,
        25,
        39,
        25,
        40,
        41
      },
      order {
        double,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 8,
        top 9,
        bottom 10,
        below 11,
        parity any,
        type tetrahedral
      }
    },
    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,
          39,
          40,
          41
        },
        conformers {
          {
            x {
              { -813, 10, -3 },
              { -21591, 10, -4 },
              { 19916, 10, -4 },
              { 17905, 10, -4 },
              { 8236, 10, -4 },
              { -1061, 10, -4 },
              { -14071, 10, -4 },
              { -9339, 10, -4 },
              { -28585, 10, -4 },
              { -4516, 10, -4 },
              { -12931, 10, -4 },
              { -18138, 10, -4 },
              { 9946, 10, -4 },
              { -36306, 10, -4 },
              { -33797, 10, -4 },
              { 18766, 10, -4 },
              { -49459, 10, -4 },
              { -46949, 10, -4 },
              { -5478, 10, -3 },
              { 31807, 10, -4 },
              { 32473, 10, -4 },
              { 43386, 10, -4 },
              { 44881, 10, -4 },
              { 55795, 10, -4 },
              { 56542, 10, -4 },
              { -907, 10, -3 },
              { 957, 10, -4 },
              { -15744, 10, -4 },
              { -28852, 10, -4 },
              { -16193, 10, -4 },
              { -32, 10, -4 },
              { -32418, 10, -4 },
              { -27969, 10, -4 },
              { -55526, 10, -4 },
              { -51078, 10, -4 },
              { -65009, 10, -4 },
              { 23612, 10, -4 },
              { 43031, 10, -4 },
              { 45462, 10, -4 },
              { 64877, 10, -4 },
              { 66203, 10, -4 }
            },
            y {
              { 18838, 10, -4 },
              { -25564, 10, -4 },
              { -14229, 10, -4 },
              { 23852, 10, -4 },
              { 2493, 10, -4 },
              { -189, 10, -2 },
              { -3292, 10, -4 },
              { -5636, 10, -4 },
              { 1714, 10, -4 },
              { 7213, 10, -4 },
              { -16861, 10, -4 },
              { -15744, 10, -4 },
              { -10383, 10, -4 },
              { -2003, 10, -4 },
              { 9888, 10, -4 },
              { 11573, 10, -4 },
              { 2531, 10, -4 },
              { 14423, 10, -4 },
              { 10744, 10, -4 },
              { 6428, 10, -4 },
              { -5299, 10, -4 },
              { 13322, 10, -4 },
              { -10196, 10, -4 },
              { 8424, 10, -4 },
              { -3333, 10, -4 },
              { 3727, 10, -4 },
              { -9414, 10, -4 },
              { -15677, 10, -4 },
              { -13799, 10, -4 },
              { -25963, 10, -4 },
              { -27981, 10, -4 },
              { -7989, 10, -4 },
              { 13158, 10, -4 },
              { -24, 10, -3 },
              { 20867, 10, -4 },
              { 14306, 10, -4 },
              { -10727, 10, -4 },
              { 22458, 10, -4 },
              { -1931, 10, -3 },
              { 13758, 10, -4 },
              { -7138, 10, -4 }
            },
            z {
              { 5299, 10, -4 },
              { 3309, 10, -4 },
              { 18262, 10, -4 },
              { 4576, 10, -4 },
              { 6477, 10, -4 },
              { 11034, 10, -4 },
              { -26, 10, -2 },
              { -17143, 10, -4 },
              { -1492, 10, -4 },
              { 3278, 10, -4 },
              { 4228, 10, -4 },
              { -24177, 10, -4 },
              { 12099, 10, -4 },
              { 9439, 10, -4 },
              { -1144, 10, -3 },
              { 4055, 10, -4 },
              { 10441, 10, -4 },
              { -10438, 10, -4 },
              { 503, 10, -4 },
              { -233, 10, -4 },
              { -767, 10, -3 },
              { 3185, 10, -4 },
              { -11745, 10, -4 },
              { -891, 10, -4 },
              { -8356, 10, -4 },
              { -22843, 10, -4 },
              { -17385, 10, -4 },
              { -34879, 10, -4 },
              { -23373, 10, -4 },
              { -20783, 10, -4 },
              { 15484, 10, -4 },
              { 17618, 10, -4 },
              { -19978, 10, -4 },
              { 19013, 10, -4 },
              { -18145, 10, -4 },
              { 1302, 10, -4 },
              { -10791, 10, -4 },
              { 9057, 10, -4 },
              { -17624, 10, -4 },
              { 1759, 10, -4 },
              { -11543, 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 "0000328A00000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 943429, 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 { 45681, 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 {
                  "10165383 225 17821732714823855391",
                  "10366900 7 17676483978142894833",
                  "107951 10 18408608066978179831",
                  "11578080 2 16734660854805272703",
                  "11796584 16 15769774662878382500",
                  "12011746 2 18186798098181806183",
                  "12236239 1 16988566783855401993",
                  "12788726 201 18200875063468387504",
                  "12969540 114 18410564072778401999",
                  "13533116 47 15051461453653214862",
                  "14341114 328 14273460266484637996",
                  "14790565 3 18265055734455888601",
                  "15099037 51 18131914853451137573",
                  "15183329 4 17704072867513273596",
                  "1601671 61 17313103025208288869",
                  "16752209 62 18058157337364886857",
                  "16945 1 18341322289496527275",
                  "17349148 13 11383832696643132483",
                  "1813 80 13326856634810640610",
                  "18186145 218 18335975454186094736",
                  "19141452 34 17846779632833678868",
                  "192875 21 11023822894353059747",
                  "19784866 170 17022621953428904963",
                  "19862831 5 18411415111805344584",
                  "200 152 16845578612736432448",
                  "20511986 3 16128363836421943116",
                  "21033648 29 18335689542846400941",
                  "21279426 13 18266181617082232581",
                  "21285901 2 17631461072544730788",
                  "21756936 100 18336256907851310821",
                  "23227448 37 18262520411034170685",
                  "23402539 116 18336259137477511532",
                  "23536379 177 16988847155051904353",
                  "23559900 14 16630233801622747264",
                  "293599 30 18334013874076491193",
                  "3004659 81 16702027431540028118",
                  "34934 24 18342734139619990752",
                  "3729539 64 18046356231972846630",
                  "404807 14 15404184632939769070",
                  "4058900 60 17823701850450800417",
                  "4325135 7 13912325693800544817",
                  "4340502 62 17023191491830562401",
                  "59755656 520 17967811661064538722",
                  "633830 44 18261947570135095788",
                  "70251023 43 17410758577634577111",
                  "7399639 24 17191220250282971360"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 48105, 10, -2 },
                  { 1146, 10, -2 },
                  { 2, 10, 0 },
                  { 153, 10, -2 },
                  { 445, 10, -2 },
                  { 25, 10, -2 },
                  { 37, 10, -2 },
                  { -357, 10, -2 },
                  { 189, 10, -2 },
                  { -21, 10, -2 },
                  { -1, 10, -1 },
                  { -62, 10, -2 },
                  { 74, 10, -2 },
                  { 44, 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 { 105912, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2551, 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 {
              3,
              12,
              1,
              10,
              9,
              19,
              13,
              5,
              7,
              22,
              11,
              8,
              18,
              21,
              4,
              6,
              20,
              23,
              15,
              17,
              14,
              2,
              16
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "34",
          "1 -0.57",
          "10 0.57",
          "11 0.57",
          "13 0.69",
          "14 -0.15",
          "15 -0.15",
          "16 0.54",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 0.09",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "3 -0.57",
          "31 0.37",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "5 -0.18",
          "6 -0.49",
          "7 0.27",
          "9 -0.14"
        }
      },
      {
        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 { 46, 10, -1 }
      },
      {
        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 {
          "9",
          "1 1 acceptor",
          "1 12 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 donor",
          "6 20 21 22 23 24 25 rings",
          "6 5 6 7 10 11 13 rings",
          "6 9 14 15 17 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}