PC-Compounds ::= {
  {
    id {
      id cid 10603
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        21,
        21
      },
      aid2 {
        7,
        29,
        12,
        14,
        18,
        33,
        19,
        34,
        20,
        35,
        22,
        36,
        8,
        9,
        12,
        10,
        13,
        23,
        11,
        24,
        25,
        11,
        15,
        16,
        26,
        27,
        14,
        17,
        19,
        18,
        28,
        20,
        30,
        21,
        31,
        20,
        22,
        22,
        32
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 1,
        top 8,
        bottom 9,
        below 12,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 7,
        top 10,
        bottom 13,
        below 23,
        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
        },
        conformers {
          {
            x {
              { 6818, 10, -4 },
              { -20472, 10, -4 },
              { 39217, 10, -4 },
              { -41461, 10, -4 },
              { 48561, 10, -4 },
              { -44888, 10, -4 },
              { 908, 10, -4 },
              { 722, 10, -4 },
              { 9589, 10, -4 },
              { 13604, 10, -4 },
              { 18494, 10, -4 },
              { -13208, 10, -4 },
              { -11635, 10, -4 },
              { -21275, 10, -4 },
              { 20562, 10, -4 },
              { 30129, 10, -4 },
              { -13755, 10, -4 },
              { 32344, 10, -4 },
              { -32315, 10, -4 },
              { 37079, 10, -4 },
              { -24897, 10, -4 },
              { -34121, 10, -4 },
              { 1305, 10, -4 },
              { 15418, 10, -4 },
              { 3727, 10, -4 },
              { -18838, 10, -4 },
              { -12812, 10, -4 },
              { 16925, 10, -4 },
              { 15821, 10, -4 },
              { 33708, 10, -4 },
              { -6722, 10, -4 },
              { -26215, 10, -4 },
              { 34514, 10, -4 },
              { -4838, 10, -3 },
              { 50306, 10, -4 },
              { -44476, 10, -4 }
            },
            y {
              { -29731, 10, -4 },
              { -17376, 10, -4 },
              { 24921, 10, -4 },
              { -2708, 10, -4 },
              { 9207, 10, -4 },
              { 23268, 10, -4 },
              { -20856, 10, -4 },
              { -6398, 10, -4 },
              { -20666, 10, -4 },
              { -913, 10, -4 },
              { -8918, 10, -4 },
              { -25938, 10, -4 },
              { 1254, 10, -4 },
              { -449, 10, -3 },
              { 10418, 10, -4 },
              { -5619, 10, -4 },
              { 14366, 10, -4 },
              { 13781, 10, -4 },
              { 2901, 10, -4 },
              { 5832, 10, -4 },
              { 21682, 10, -4 },
              { 15985, 10, -4 },
              { -6723, 10, -4 },
              { -29864, 10, -4 },
              { -18791, 10, -4 },
              { -27245, 10, -4 },
              { -35881, 10, -4 },
              { 16511, 10, -4 },
              { -26594, 10, -4 },
              { -11881, 10, -4 },
              { 19049, 10, -4 },
              { 31841, 10, -4 },
              { 29174, 10, -4 },
              { 3876, 10, -4 },
              { 2622, 10, -4 },
              { 32085, 10, -4 }
            },
            z {
              { -14775, 10, -4 },
              { 6244, 10, -4 },
              { -64, 10, -2 },
              { 144, 10, -2 },
              { 1448, 10, -3 },
              { 5621, 10, -4 },
              { -5221, 10, -4 },
              { -10975, 10, -4 },
              { 7602, 10, -4 },
              { -5299, 10, -4 },
              { 5073, 10, -4 },
              { -2556, 10, -4 },
              { -6789, 10, -4 },
              { 1625, 10, -4 },
              { -9288, 10, -4 },
              { 11853, 10, -4 },
              { -1133, 10, -3 },
              { -258, 10, -3 },
              { 5973, 10, -4 },
              { 7951, 10, -4 },
              { -7169, 10, -4 },
              { 1559, 10, -4 },
              { -21931, 10, -4 },
              { 8719, 10, -4 },
              { 16657, 10, -4 },
              { -11903, 10, -4 },
              { 2056, 10, -4 },
              { -17498, 10, -4 },
              { -16679, 10, -4 },
              { 19965, 10, -4 },
              { -18162, 10, -4 },
              { -108, 10, -2 },
              { -13775, 10, -4 },
              { 16257, 10, -4 },
              { 21423, 10, -4 },
              { 1536, 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 "0000296B00000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 700038, 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 { 56164, 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 17986975083172815426",
                  "10948715 1 18411141337467625371",
                  "11132069 177 18410857685158721439",
                  "11640471 11 17416099721326871437",
                  "12035758 1 18123462779316075298",
                  "12173636 292 18271517719000340894",
                  "12202030 40 13768745891063184714",
                  "12251169 10 18114177531961350280",
                  "12363563 72 11241971464444008096",
                  "12382932 28 18334582313114213209",
                  "12390115 104 18267037205128648092",
                  "12403259 118 18260540130326321425",
                  "12633257 1 17968091958877085505",
                  "12788726 201 17977383068634821782",
                  "12892183 10 17749112209445098529",
                  "13140716 1 18334013856664422392",
                  "13544653 18 13045945715622256830",
                  "13583140 156 16878768435935143892",
                  "14178342 30 17749404624389210387",
                  "14223421 5 18188213083219978197",
                  "14341114 328 17676494959693951089",
                  "14787075 74 16885269019340830986",
                  "15209294 21 18337663205009400312",
                  "15342168 16 18341615863422776645",
                  "15534591 1 18202275939786573830",
                  "16945 1 18187358813977319294",
                  "18186145 218 17988934357449242958",
                  "18785283 64 18340211774110310998",
                  "19862831 5 11887957652813099768",
                  "20157964 124 18122336879825983621",
                  "20261772 1 18334298712007332896",
                  "20361792 2 12035736392078754007",
                  "20510252 161 18197223748218005914",
                  "20715895 44 17900532377374173277",
                  "21452121 103 18193556658429089617",
                  "21524375 3 18341041986597657830",
                  "21731228 192 18410005520539305462",
                  "21756936 100 18270678796424897308",
                  "22149856 69 18122374319493629977",
                  "23419403 2 15606742067866674347",
                  "23559900 14 18120388553262275359",
                  "2748010 2 18044946671013353599",
                  "4340502 62 18339929208596652249",
                  "474 4 18268988679316886309",
                  "49207404 50 18336277742959196993",
                  "495365 180 18054783993078534221",
                  "58807428 26 18187362078268327211",
                  "7064713 232 18410008840528348640",
                  "7097593 13 17895460432991977034",
                  "7364860 26 18126568907652570710",
                  "7808743 9 18267872863983056000",
                  "81228 2 17909533301132568366",
                  "84936 31 17486767480964653239",
                  "90316 7 17458063746690483077",
                  "9862522 239 18337374003191195868"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 41753, 10, -2 },
                  { 746, 10, -2 },
                  { 292, 10, -2 },
                  { 126, 10, -2 },
                  { 89, 10, -2 },
                  { 76, 10, -2 },
                  { -3, 10, -2 },
                  { -567, 10, -2 },
                  { -341, 10, -2 },
                  { -47, 10, -2 },
                  { 68, 10, -2 },
                  { 24, 10, -2 },
                  { 14, 10, -2 },
                  { -6, 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 { 948195, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2188, 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 "2012.02.08"
            },
            value ivec {
              3,
              5,
              1,
              6,
              2,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "31",
          "1 -0.68",
          "10 -0.14",
          "11 -0.14",
          "12 0.28",
          "13 -0.14",
          "14 0.08",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 0.08",
          "19 0.08",
          "2 -0.36",
          "20 0.08",
          "21 -0.15",
          "22 0.08",
          "28 0.15",
          "29 0.4",
          "3 -0.53",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.45",
          "34 0.45",
          "35 0.45",
          "36 0.45",
          "4 -0.53",
          "5 -0.53",
          "6 -0.53",
          "7 0.28",
          "8 0.29",
          "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 { 6, 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 {
          "11",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 donor",
          "1 4 donor",
          "1 5 donor",
          "1 6 donor",
          "5 7 8 9 10 11 rings",
          "6 10 11 15 16 18 20 rings",
          "6 13 14 17 19 21 22 rings",
          "6 2 7 8 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 693
    }
  }
}