PC-Compounds ::= {
  {
    id {
      id cid 161387
    },
    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,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50
      },
      element {
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        22,
        22
      },
      aid2 {
        21,
        50,
        21,
        6,
        7,
        10,
        12,
        5,
        6,
        13,
        19,
        8,
        9,
        23,
        17,
        8,
        24,
        25,
        26,
        27,
        14,
        20,
        21,
        11,
        28,
        29,
        15,
        18,
        30,
        15,
        31,
        32,
        16,
        33,
        34,
        16,
        35,
        36,
        22,
        37,
        38,
        18,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 3,
        above 6,
        top 7,
        bottom 10,
        below 12,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 4,
        above 5,
        top 13,
        bottom 6,
        below 19,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 4,
        top 9,
        bottom 8,
        below 23,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 5,
        top 20,
        bottom 14,
        below 21,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 10,
        top 15,
        bottom 18,
        below 30,
        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,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50
        },
        conformers {
          {
            x {
              { -28601, 10, -4 },
              { -39319, 10, -4 },
              { 16879, 10, -4 },
              { -4437, 10, -4 },
              { -12662, 10, -4 },
              { 10628, 10, -4 },
              { 7248, 10, -4 },
              { -6838, 10, -4 },
              { -28176, 10, -4 },
              { 29169, 10, -4 },
              { 3879, 10, -3 },
              { 23866, 10, -4 },
              { -10333, 10, -4 },
              { -33038, 10, -4 },
              { 37129, 10, -4 },
              { -25439, 10, -4 },
              { 18821, 10, -4 },
              { 33736, 10, -4 },
              { -5282, 10, -4 },
              { -35507, 10, -4 },
              { -32752, 10, -4 },
              { 4612, 10, -3 },
              { -10982, 10, -4 },
              { 6522, 10, -4 },
              { 11237, 10, -4 },
              { -6311, 10, -4 },
              { -12763, 10, -4 },
              { 33379, 10, -4 },
              { 26807, 10, -4 },
              { 49071, 10, -4 },
              { 1829, 10, -3 },
              { 25683, 10, -4 },
              { -5689, 10, -4 },
              { -8013, 10, -4 },
              { -31881, 10, -4 },
              { -43758, 10, -4 },
              { -28702, 10, -4 },
              { -27992, 10, -4 },
              { 15111, 10, -4 },
              { 38883, 10, -4 },
              { 36104, 10, -4 },
              { 1856, 10, -4 },
              { -3025, 10, -4 },
              { -15069, 10, -4 },
              { -33792, 10, -4 },
              { -32449, 10, -4 },
              { -46365, 10, -4 },
              { 55501, 10, -4 },
              { 44247, 10, -4 },
              { -31463, 10, -4 }
            },
            y {
              { -19903, 10, -4 },
              { -838, 10, -4 },
              { -7002, 10, -4 },
              { 7543, 10, -4 },
              { -2507, 10, -4 },
              { 6792, 10, -4 },
              { -16886, 10, -4 },
              { -16741, 10, -4 },
              { -1814, 10, -4 },
              { -5191, 10, -4 },
              { 2325, 10, -4 },
              { -12758, 10, -4 },
              { 21793, 10, -4 },
              { 12719, 10, -4 },
              { -5471, 10, -4 },
              { 22769, 10, -4 },
              { 17572, 10, -4 },
              { 16767, 10, -4 },
              { 449, 10, -3 },
              { -10448, 10, -4 },
              { -712, 10, -3 },
              { -6092, 10, -4 },
              { 723, 10, -4 },
              { -14558, 10, -4 },
              { -27096, 10, -4 },
              { -20528, 10, -4 },
              { -2387, 10, -3 },
              { -14889, 10, -4 },
              { 368, 10, -4 },
              { 2058, 10, -4 },
              { -11051, 10, -4 },
              { -2352, 10, -3 },
              { 29063, 10, -4 },
              { 25087, 10, -4 },
              { 15639, 10, -4 },
              { 13582, 10, -4 },
              { 32884, 10, -4 },
              { 21624, 10, -4 },
              { 2747, 10, -3 },
              { 21778, 10, -4 },
              { 22362, 10, -4 },
              { 1066, 10, -3 },
              { -593, 10, -3 },
              { 6657, 10, -4 },
              { -2119, 10, -3 },
              { -7703, 10, -4 },
              { -9002, 10, -4 },
              { -688, 10, -4 },
              { -12008, 10, -4 },
              { -23532, 10, -4 }
            },
            z {
              { -9863, 10, -4 },
              { -16283, 10, -4 },
              { 525, 10, -3 },
              { -1816, 10, -4 },
              { 703, 10, -3 },
              { 198, 10, -3 },
              { 11928, 10, -4 },
              { 6183, 10, -4 },
              { 5246, 10, -4 },
              { 14564, 10, -4 },
              { 5437, 10, -4 },
              { -7354, 10, -4 },
              { 498, 10, -4 },
              { 7022, 10, -4 },
              { -7445, 10, -4 },
              { -1508, 10, -4 },
              { 1792, 10, -4 },
              { 4028, 10, -4 },
              { -16987, 10, -4 },
              { 15732, 10, -4 },
              { -8113, 10, -4 },
              { -17322, 10, -4 },
              { 17449, 10, -4 },
              { 22646, 10, -4 },
              { 11405, 10, -4 },
              { -405, 10, -3 },
              { 11985, 10, -4 },
              { 1756, 10, -3 },
              { 23721, 10, -4 },
              { 9183, 10, -4 },
              { -1659, 10, -3 },
              { -6292, 10, -4 },
              { -6282, 10, -4 },
              { 10721, 10, -4 },
              { 17551, 10, -4 },
              { 4815, 10, -4 },
              { 1215, 10, -4 },
              { -12084, 10, -4 },
              { -616, 10, -4 },
              { -4257, 10, -4 },
              { 1316, 10, -3 },
              { -22596, 10, -4 },
              { -1936, 10, -3 },
              { -21283, 10, -4 },
              { 1455, 10, -3 },
              { 25892, 10, -4 },
              { 15069, 10, -4 },
              { -16688, 10, -4 },
              { -26216, 10, -4 },
              { -18513, 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 "0002766B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 76001, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 30532, 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 {
                  "10498660 4 17603870004981932092",
                  "10646746 165 18335702711215526560",
                  "10863032 1 17131835378021451418",
                  "11132069 177 18272081716772697704",
                  "11552529 35 16486685995532321247",
                  "11578080 2 17241586459858929068",
                  "12553582 1 18408887330045875417",
                  "12596599 1 18273213135718186527",
                  "13140716 1 18117563052901967754",
                  "13221675 6 18408043996100805162",
                  "13224815 77 17894631452484373840",
                  "13296908 3 18060697260832975080",
                  "13583140 156 16009025146092594576",
                  "14223421 5 18335419032519556040",
                  "14289901 80 18059853969505015320",
                  "14787075 74 17754462579107414043",
                  "15209289 33 18335991895510743050",
                  "15309172 13 18335135392948107931",
                  "15536298 74 18343584066308335464",
                  "15788980 27 12751242476132140808",
                  "15848702 151 17989212538122896502",
                  "16752209 62 18336538331119641313",
                  "16945 1 18407759235405658282",
                  "17349148 13 17822557378577933594",
                  "18186145 218 18334013904004086240",
                  "19422 9 17418379111941829134",
                  "19862831 5 18259981582682158495",
                  "200 152 18341597244517651749",
                  "21501502 16 18043522815949830250",
                  "21634736 98 18339075003276634860",
                  "2334 1 17829894582963307530",
                  "23402539 116 18336829698091817486",
                  "23419403 2 16532254370161083342",
                  "23557571 272 17774704416291656657",
                  "23559900 14 18200312113873167954",
                  "238 59 15803796550682367469",
                  "2748010 2 18046070629304938426",
                  "2871803 45 18409720777287518565",
                  "296302 2 14634870855352596134",
                  "3286 77 18261661611222895794",
                  "3323516 105 18270691878704967446",
                  "465052 167 13685723009406202439",
                  "5104073 3 18409729547711322024",
                  "633830 44 18411142428431548964",
                  "9709674 26 18341334495629902626"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 44101, 10, -2 },
                  { 774, 10, -2 },
                  { 21, 10, -1 },
                  { 148, 10, -2 },
                  { 194, 10, -2 },
                  { 57, 10, -2 },
                  { -36, 10, -2 },
                  { -55, 10, -2 },
                  { -133, 10, -2 },
                  { -77, 10, -2 },
                  { 22, 10, -2 },
                  { 1, 10, -2 },
                  { -41, 10, -2 },
                  { 27, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 958956, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2375, 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 "2010.07.16"
            },
            value ivec {
              1,
              3,
              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 {
          "17",
          "1 -0.65",
          "11 0.14",
          "12 0.14",
          "15 -0.28",
          "17 -0.29",
          "18 0.14",
          "2 -0.57",
          "21 0.66",
          "22 -0.3",
          "3 0.14",
          "39 0.15",
          "4 0.14",
          "48 0.15",
          "49 0.15",
          "50 0.5",
          "6 -0.28",
          "9 0.06"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 28, 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 {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "3 1 2 21 anion",
          "6 3 4 5 6 7 8 rings",
          "6 4 5 9 13 14 16 rings",
          "8 3 6 10 11 12 15 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      atom-chiral 5,
      atom-chiral-def 3,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}