PC-Compounds ::= {
  {
    id {
      id cid 23327291
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        16,
        16,
        17,
        18,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        24,
        24
      },
      aid2 {
        15,
        22,
        24,
        5,
        13,
        18,
        5,
        15,
        17,
        6,
        7,
        9,
        11,
        14,
        8,
        10,
        25,
        12,
        16,
        26,
        10,
        27,
        28,
        29,
        30,
        15,
        31,
        32,
        13,
        33,
        34,
        35,
        36,
        19,
        37,
        17,
        20,
        21,
        19,
        38,
        39,
        40,
        23,
        41,
        22,
        42,
        23,
        43,
        44,
        45,
        46
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 3,
        top 4,
        bottom 6,
        below 7,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 5,
        top 9,
        bottom 11,
        below 14,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 5,
        top 10,
        bottom 8,
        below 25,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 7,
        top 12,
        bottom 16,
        below 26,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { 1865, 10, -4 },
              { 46037, 10, -4 },
              { -16745, 10, -4 },
              { -216, 10, -3 },
              { -13488, 10, -4 },
              { -25649, 10, -4 },
              { -10838, 10, -4 },
              { 413, 10, -4 },
              { -33065, 10, -4 },
              { -24821, 10, -4 },
              { -19005, 10, -4 },
              { -3581, 10, -4 },
              { -743, 10, -3 },
              { -34745, 10, -4 },
              { -5235, 10, -4 },
              { 12632, 10, -4 },
              { 11036, 10, -4 },
              { -21123, 10, -4 },
              { -32385, 10, -4 },
              { 25492, 10, -4 },
              { 22333, 10, -4 },
              { 35067, 10, -4 },
              { 36642, 10, -4 },
              { 5875, 10, -3 },
              { -7149, 10, -4 },
              { 2918, 10, -4 },
              { -43314, 10, -4 },
              { -33703, 10, -4 },
              { -25302, 10, -4 },
              { -28723, 10, -4 },
              { -17479, 10, -4 },
              { -24524, 10, -4 },
              { -1201, 10, -3 },
              { 4629, 10, -4 },
              { 154, 10, -3 },
              { -12054, 10, -4 },
              { -43169, 10, -4 },
              { -24814, 10, -4 },
              { -12866, 10, -4 },
              { -38812, 10, -4 },
              { 2687, 10, -3 },
              { 2141, 10, -3 },
              { 46264, 10, -4 },
              { 66327, 10, -4 },
              { 59751, 10, -4 },
              { 60829, 10, -4 }
            },
            y {
              { 3046, 10, -3 },
              { 1193, 10, -3 },
              { -8406, 10, -4 },
              { 7842, 10, -4 },
              { -1155, 10, -4 },
              { 7193, 10, -4 },
              { -10559, 10, -4 },
              { -19973, 10, -4 },
              { -2204, 10, -4 },
              { -15293, 10, -4 },
              { 19562, 10, -4 },
              { -27974, 10, -4 },
              { -18767, 10, -4 },
              { 11992, 10, -4 },
              { 20541, 10, -4 },
              { -11238, 10, -4 },
              { 2334, 10, -4 },
              { 177, 10, -4 },
              { 9151, 10, -4 },
              { -16718, 10, -4 },
              { 1005, 10, -3 },
              { 4399, 10, -4 },
              { -8909, 10, -4 },
              { 5566, 10, -4 },
              { -4963, 10, -4 },
              { -26765, 10, -4 },
              { -4505, 10, -4 },
              { 2377, 10, -4 },
              { -19774, 10, -4 },
              { -22602, 10, -4 },
              { 18306, 10, -4 },
              { 28867, 10, -4 },
              { -34561, 10, -4 },
              { -34514, 10, -4 },
              { -14358, 10, -4 },
              { -24951, 10, -4 },
              { 18341, 10, -4 },
              { -6112, 10, -4 },
              { 6201, 10, -4 },
              { 13262, 10, -4 },
              { -27062, 10, -4 },
              { 20378, 10, -4 },
              { -13838, 10, -4 },
              { 12999, 10, -4 },
              { -2713, 10, -4 },
              { 2484, 10, -4 }
            },
            z {
              { 5935, 10, -4 },
              { -4472, 10, -4 },
              { -11876, 10, -4 },
              { -136, 10, -4 },
              { 589, 10, -4 },
              { 5174, 10, -4 },
              { 12366, 10, -4 },
              { 7929, 10, -4 },
              { 15119, 10, -4 },
              { 15902, 10, -4 },
              { 11529, 10, -4 },
              { -4523, 10, -4 },
              { -16147, 10, -4 },
              { -5913, 10, -4 },
              { 5068, 10, -4 },
              { 4476, 10, -4 },
              { 379, 10, -4 },
              { -22872, 10, -4 },
              { -18782, 10, -4 },
              { 5326, 10, -4 },
              { -2483, 10, -4 },
              { -155, 10, -3 },
              { 232, 10, -3 },
              { -336, 10, -3 },
              { 21127, 10, -4 },
              { 16164, 10, -4 },
              { 11986, 10, -4 },
              { 25059, 10, -4 },
              { 25873, 10, -4 },
              { 8745, 10, -4 },
              { 22308, 10, -4 },
              { 9844, 10, -4 },
              { -2101, 10, -4 },
              { -7716, 10, -4 },
              { -2066, 10, -3 },
              { -23939, 10, -4 },
              { -3313, 10, -4 },
              { -31068, 10, -4 },
              { -26846, 10, -4 },
              { -26502, 10, -4 },
              { 8363, 10, -4 },
              { -5718, 10, -4 },
              { 3217, 10, -4 },
              { -605, 10, -3 },
              { -10462, 10, -4 },
              { 6943, 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 "0163F23B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1039411, 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 { 48507, 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 {
                  "10863032 1 16733818680111033635",
                  "10906281 52 18268729216258837497",
                  "10948715 1 17969775285836362551",
                  "11578080 2 16664320646015893695",
                  "11961588 58 17313926594267419607",
                  "12011746 2 18334580191579912131",
                  "12035759 4 17985525789772482759",
                  "12173636 292 18339653260604229650",
                  "12403814 3 17240489159948749415",
                  "12553582 1 18343300384019179992",
                  "12969540 114 18411125935698915476",
                  "13027679 85 18266465493003690361",
                  "13140716 1 18192162503053739490",
                  "13224815 77 18409164416061829714",
                  "13583140 156 16732699454710229528",
                  "13994607 96 18335145305779814116",
                  "14142880 1 18259704488757063381",
                  "14289901 80 15936700302299524138",
                  "14787075 74 18116161132468735083",
                  "14790565 3 18271253707182106913",
                  "15163728 17 15479607905353860025",
                  "15420108 30 15387791829450877328",
                  "16945 1 18050294661031905795",
                  "17492 54 18268406024063866365",
                  "17980427 23 14562824239283180495",
                  "192875 21 17975392656182575834",
                  "20600515 1 17388856164428183739",
                  "21756936 100 18201167589458870680",
                  "23227448 37 17676773161952684748",
                  "2334 1 18409735083617931370",
                  "23402539 116 18202563982153297844",
                  "23419403 2 18115868684620514691",
                  "23493267 7 17676198074532669040",
                  "23558518 356 17618782453524783025",
                  "23559900 14 18334575695171107562",
                  "25 1 18115855322507713021",
                  "2748010 2 18409172120726847619",
                  "34934 24 18409165506883491080",
                  "350125 39 18043540609909718521",
                  "4340502 62 17969793969392902281",
                  "474 4 18193554467568098025",
                  "4921388 177 16200434705892702630",
                  "5939293 188 16249980512295765704",
                  "633830 44 18198069075223190902",
                  "90525 40 18057602062348795998"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 47221, 10, -2 },
                  { 714, 10, -2 },
                  { 255, 10, -2 },
                  { 16, 10, -1 },
                  { 1052, 10, -2 },
                  { 7, 10, -2 },
                  { 58, 10, -2 },
                  { -246, 10, -2 },
                  { 84, 10, -2 },
                  { -27, 10, -2 },
                  { -35, 10, -2 },
                  { -187, 10, -2 },
                  { 24, 10, -2 },
                  { 1, 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 { 1075949, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2451, 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 {
          "25",
          "1 -0.57",
          "11 0.06",
          "13 0.27",
          "14 -0.29",
          "15 0.57",
          "16 -0.14",
          "17 0.12",
          "18 0.41",
          "19 -0.29",
          "2 -0.36",
          "20 -0.15",
          "21 -0.15",
          "22 0.08",
          "23 -0.15",
          "24 0.28",
          "3 -0.81",
          "37 0.15",
          "4 -0.48",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "5 0.57",
          "6 0.14",
          "8 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 { 22, 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 2 acceptor",
          "1 3 cation",
          "5 4 5 6 11 15 rings",
          "5 5 6 7 9 10 rings",
          "6 16 17 20 21 22 23 rings",
          "6 3 5 6 14 18 19 rings",
          "6 3 5 7 8 12 13 rings",
          "6 4 5 7 8 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 4,
      atom-chiral-def 3,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}