PC-Compounds ::= {
  {
    id {
      id cid 58885713
    },
    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 {
        s,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        26
      },
      aid2 {
        10,
        14,
        12,
        16,
        17,
        38,
        17,
        27,
        46,
        10,
        12,
        13,
        11,
        16,
        30,
        18,
        36,
        37,
        11,
        28,
        12,
        29,
        15,
        17,
        15,
        31,
        32,
        19,
        18,
        20,
        33,
        21,
        34,
        22,
        23,
        24,
        35,
        25,
        39,
        26,
        40,
        41,
        42,
        43,
        27,
        44,
        27,
        45
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 1,
        top 7,
        bottom 11,
        below 28,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 8,
        top 10,
        bottom 12,
        below 29,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 9,
        top 20,
        bottom 16,
        below 33,
        parity counterclockwise,
        type tetrahedral
      },
      planar {
        left 19,
        ltop 15,
        lbottom 34,
        right 21,
        rtop 24,
        rbottom 35,
        parity same,
        type planar
      }
    },
    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 {
              { -12992, 10, -4 },
              { -6261, 10, -4 },
              { 20938, 10, -4 },
              { -3609, 10, -3 },
              { -28916, 10, -4 },
              { 43982, 10, -4 },
              { -18533, 10, -4 },
              { 9406, 10, -4 },
              { 44485, 10, -4 },
              { -16237, 10, -4 },
              { -3864, 10, -4 },
              { -9328, 10, -4 },
              { -27751, 10, -4 },
              { -29365, 10, -4 },
              { -33385, 10, -4 },
              { 20902, 10, -4 },
              { -3086, 10, -3 },
              { 33533, 10, -4 },
              { -43748, 10, -4 },
              { 36323, 10, -4 },
              { -53818, 10, -4 },
              { 36931, 10, -4 },
              { 38287, 10, -4 },
              { -55465, 10, -4 },
              { 39502, 10, -4 },
              { 40858, 10, -4 },
              { 41465, 10, -4 },
              { -2412, 10, -3 },
              { -4187, 10, -4 },
              { 10427, 10, -4 },
              { -28866, 10, -4 },
              { -36905, 10, -4 },
              { 32199, 10, -4 },
              { -43212, 10, -4 },
              { -61208, 10, -4 },
              { 42364, 10, -4 },
              { 52973, 10, -4 },
              { -38005, 10, -4 },
              { 35416, 10, -4 },
              { 37902, 10, -4 },
              { -52167, 10, -4 },
              { -66363, 10, -4 },
              { -5379, 10, -3 },
              { 39963, 10, -4 },
              { 4238, 10, -3 },
              { 45079, 10, -4 }
            },
            y {
              { -10303, 10, -4 },
              { -997, 10, -3 },
              { -23644, 10, -4 },
              { 369, 10, -4 },
              { 20689, 10, -4 },
              { 39435, 10, -4 },
              { -8591, 10, -4 },
              { -1921, 10, -3 },
              { -24262, 10, -4 },
              { -18648, 10, -4 },
              { -22821, 10, -4 },
              { -1306, 10, -3 },
              { 1341, 10, -4 },
              { -2208, 10, -4 },
              { 4386, 10, -4 },
              { -19939, 10, -4 },
              { 8803, 10, -4 },
              { -1585, 10, -3 },
              { 14369, 10, -4 },
              { -1069, 10, -4 },
              { 16035, 10, -4 },
              { 7299, 10, -4 },
              { 4176, 10, -4 },
              { 7819, 10, -4 },
              { 20911, 10, -4 },
              { 17788, 10, -4 },
              { 26155, 10, -4 },
              { -26263, 10, -4 },
              { -33306, 10, -4 },
              { -15969, 10, -4 },
              { 5225, 10, -4 },
              { -965, 10, -3 },
              { -18145, 10, -4 },
              { 20618, 10, -4 },
              { 23753, 10, -4 },
              { -34057, 10, -4 },
              { -22188, 10, -4 },
              { 4815, 10, -4 },
              { 3358, 10, -4 },
              { -2169, 10, -4 },
              { -2566, 10, -4 },
              { 6176, 10, -4 },
              { 1354, 10, -3 },
              { 2738, 10, -3 },
              { 21749, 10, -4 },
              { 41321, 10, -4 }
            },
            z {
              { 24388, 10, -4 },
              { -21616, 10, -4 },
              { -142, 10, -2 },
              { -21838, 10, -4 },
              { -14179, 10, -4 },
              { -1593, 10, -4 },
              { -1516, 10, -4 },
              { 5421, 10, -4 },
              { 112, 10, -4 },
              { 8701, 10, -4 },
              { 461, 10, -4 },
              { -10339, 10, -4 },
              { -418, 10, -4 },
              { 24708, 10, -4 },
              { 11527, 10, -4 },
              { -2471, 10, -4 },
              { -12734, 10, -4 },
              { 5027, 10, -4 },
              { 13412, 10, -4 },
              { 3261, 10, -4 },
              { 4867, 10, -4 },
              { 14404, 10, -4 },
              { -9514, 10, -4 },
              { -7495, 10, -4 },
              { 12773, 10, -4 },
              { -11147, 10, -4 },
              { -3, 10, -4 },
              { 9035, 10, -4 },
              { -2731, 10, -4 },
              { 15008, 10, -4 },
              { 32742, 10, -4 },
              { 27518, 10, -4 },
              { 15673, 10, -4 },
              { 2228, 10, -3 },
              { 6829, 10, -4 },
              { 1997, 10, -4 },
              { 537, 10, -3 },
              { -30373, 10, -4 },
              { 24417, 10, -4 },
              { -18326, 10, -4 },
              { -686, 10, -3 },
              { -8099, 10, -4 },
              { -16641, 10, -4 },
              { 21492, 10, -4 },
              { -21151, 10, -4 },
              { -11072, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "0382865100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1020354, 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 { 66285, 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 18129668624663696672",
                  "10615611 76 17702399368203853009",
                  "11456790 92 17607812686228407177",
                  "11595378 159 15430038751134177766",
                  "11720765 8 17844550863595133820",
                  "12166972 35 17916298343007357770",
                  "12633257 1 16371284571006648844",
                  "12788726 201 17346049882655848328",
                  "13583140 156 18187934915173732259",
                  "14251764 38 18266464204719781977",
                  "14251764 75 18270127944867133464",
                  "14429115 67 10665228146236957633",
                  "14468879 13 18188206606156121144",
                  "14848178 96 18413108381234558984",
                  "150020 26 15287576034898991608",
                  "151778 21 18409456899097826576",
                  "15295992 7 18114182991092143866",
                  "15342168 16 18343588425805382441",
                  "20554085 129 15937516076146578789",
                  "21033648 29 17458900444863315901",
                  "21033650 10 15267079011990666538",
                  "21475661 188 18189332381561873745",
                  "21792961 116 17825679855281150438",
                  "21860390 5 18058735693761449814",
                  "22122407 14 18196386827129068905",
                  "22907989 373 16988002833190671879",
                  "23227448 37 18336264634508181667",
                  "23559900 14 17241627047146797183",
                  "23598288 3 12540960881172499326",
                  "2838139 119 18339922624010867473",
                  "44062 13 10086826751663047842",
                  "469060 322 17903080275820823851",
                  "474 4 18342738485768341123",
                  "5081480 168 18057068860050978516",
                  "5252454 2 18269005352495798760",
                  "57724786 102 18410864239358274448",
                  "6034566 193 18194406816660715324"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 51521, 10, -2 },
                  { 1173, 10, -2 },
                  { 324, 10, -2 },
                  { 205, 10, -2 },
                  { 7, 10, -1 },
                  { 111, 10, -2 },
                  { -31, 10, -2 },
                  { 857, 10, -2 },
                  { -19, 10, -2 },
                  { -426, 10, -2 },
                  { 19, 10, -2 },
                  { 16, 10, -1 },
                  { -13, 10, -2 },
                  { 66, 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 { 1098118, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2864, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              15,
              11,
              13,
              12,
              14,
              8,
              5,
              4,
              2,
              3,
              10,
              16,
              6,
              7,
              9
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "38",
          "1 -0.45",
          "10 0.44",
          "11 0.28",
          "12 0.58",
          "13 0.12",
          "14 0.37",
          "15 -0.14",
          "16 0.57",
          "17 0.71",
          "18 0.47",
          "19 -0.15",
          "2 -0.57",
          "20 -0.14",
          "21 -0.29",
          "22 -0.15",
          "23 -0.15",
          "24 0.14",
          "25 -0.15",
          "26 -0.15",
          "27 0.08",
          "3 -0.57",
          "30 0.37",
          "34 0.15",
          "35 0.15",
          "36 0.36",
          "37 0.36",
          "38 0.5",
          "39 0.15",
          "4 -0.65",
          "40 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.45",
          "5 -0.57",
          "6 -0.53",
          "7 -0.39",
          "8 -0.65",
          "9 -0.99"
        }
      },
      {
        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 { 66, 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 {
          "13",
          "1 2 acceptor",
          "1 24 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "1 8 donor",
          "1 9 cation",
          "1 9 donor",
          "3 4 5 17 anion",
          "4 7 10 11 12 rings",
          "6 1 7 10 13 14 15 rings",
          "6 20 22 23 25 26 27 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 24
    }
  }
}