PC-Compounds ::= {
  {
    id {
      id cid 59040615
    },
    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
      },
      element {
        o,
        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,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20
      },
      aid2 {
        20,
        48,
        3,
        5,
        8,
        9,
        4,
        21,
        22,
        6,
        23,
        24,
        7,
        10,
        7,
        25,
        26,
        11,
        27,
        28,
        29,
        30,
        31,
        32,
        12,
        33,
        34,
        35,
        36,
        13,
        37,
        14,
        15,
        38,
        39,
        40,
        16,
        41,
        17,
        42,
        18,
        43,
        19,
        20,
        44,
        45,
        46,
        47
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 10,
        ltop 5,
        lbottom 33,
        right 12,
        rtop 37,
        rbottom 13,
        parity opposite,
        type planar
      },
      planar {
        left 13,
        ltop 12,
        lbottom 14,
        right 15,
        rtop 16,
        rbottom 41,
        parity same,
        type planar
      },
      planar {
        left 16,
        ltop 15,
        lbottom 42,
        right 17,
        rtop 43,
        rbottom 18,
        parity opposite,
        type planar
      },
      planar {
        left 18,
        ltop 17,
        lbottom 19,
        right 20,
        rtop 1,
        rbottom 47,
        parity any,
        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,
          47,
          48
        },
        conformers {
          {
            x {
              { -67485, 10, -4 },
              { 37322, 10, -4 },
              { 46879, 10, -4 },
              { 39524, 10, -4 },
              { 24399, 10, -4 },
              { 2911, 10, -3 },
              { 20933, 10, -4 },
              { 45429, 10, -4 },
              { 33681, 10, -4 },
              { 16074, 10, -4 },
              { 8818, 10, -4 },
              { 2772, 10, -4 },
              { -6358, 10, -4 },
              { -168, 10, -4 },
              { -19626, 10, -4 },
              { -2629, 10, -3 },
              { -39653, 10, -4 },
              { -46897, 10, -4 },
              { -38168, 10, -4 },
              { -60293, 10, -4 },
              { 54758, 10, -4 },
              { 52003, 10, -4 },
              { 46622, 10, -4 },
              { 34732, 10, -4 },
              { 34113, 10, -4 },
              { 22443, 10, -4 },
              { 40474, 10, -4 },
              { 47086, 10, -4 },
              { 55262, 10, -4 },
              { 27619, 10, -4 },
              { 27946, 10, -4 },
              { 42683, 10, -4 },
              { 21152, 10, -4 },
              { 626, 10, -4 },
              { 5367, 10, -4 },
              { 11303, 10, -4 },
              { -15, 10, -2 },
              { 6521, 10, -4 },
              { -7855, 10, -4 },
              { 5413, 10, -4 },
              { -26242, 10, -4 },
              { -2028, 10, -3 },
              { -45795, 10, -4 },
              { -32265, 10, -4 },
              { -44084, 10, -4 },
              { -31473, 10, -4 },
              { -6673, 10, -3 },
              { -76883, 10, -4 }
            },
            y {
              { -18072, 10, -4 },
              { 113, 10, -3 },
              { -10873, 10, -4 },
              { -24155, 10, -4 },
              { -96, 10, -4 },
              { -24307, 10, -4 },
              { -11601, 10, -4 },
              { 13825, 10, -4 },
              { 171, 10, -3 },
              { 1181, 10, -3 },
              { -13526, 10, -4 },
              { 11297, 10, -4 },
              { 22772, 10, -4 },
              { 3645, 10, -3 },
              { 20417, 10, -4 },
              { 7618, 10, -4 },
              { 6467, 10, -4 },
              { -6067, 10, -4 },
              { -18243, 10, -4 },
              { -6557, 10, -4 },
              { -11106, 10, -4 },
              { -9699, 10, -4 },
              { -32368, 10, -4 },
              { -25935, 10, -4 },
              { -26051, 10, -4 },
              { -3285, 10, -3 },
              { 23007, 10, -4 },
              { 14575, 10, -4 },
              { 13681, 10, -4 },
              { -6883, 10, -4 },
              { 10744, 10, -4 },
              { 1854, 10, -4 },
              { 21246, 10, -4 },
              { -18133, 10, -4 },
              { -4332, 10, -4 },
              { -20256, 10, -4 },
              { 1614, 10, -4 },
              { 3865, 10, -3 },
              { 44258, 10, -4 },
              { 37258, 10, -4 },
              { 2907, 10, -3 },
              { -1339, 10, -4 },
              { 1545, 10, -3 },
              { -19881, 10, -4 },
              { -27348, 10, -4 },
              { -17498, 10, -4 },
              { 2115, 10, -4 },
              { -15554, 10, -4 }
            },
            z {
              { -4589, 10, -4 },
              { -5987, 10, -4 },
              { -3566, 10, -4 },
              { -3519, 10, -4 },
              { 2427, 10, -4 },
              { 7569, 10, -4 },
              { 873, 10, -3 },
              { -2397, 10, -4 },
              { -21002, 10, -4 },
              { 2931, 10, -4 },
              { 1756, 10, -3 },
              { 2163, 10, -4 },
              { 2595, 10, -4 },
              { 405, 10, -3 },
              { 1679, 10, -4 },
              { 277, 10, -4 },
              { -546, 10, -4 },
              { -2113, 10, -4 },
              { -3387, 10, -4 },
              { -2876, 10, -4 },
              { -11202, 10, -4 },
              { 6086, 10, -4 },
              { -1996, 10, -4 },
              { -13213, 10, -4 },
              { 17182, 10, -4 },
              { 5853, 10, -4 },
              { -5734, 10, -4 },
              { 8413, 10, -4 },
              { -7253, 10, -4 },
              { -24066, 10, -4 },
              { -23389, 10, -4 },
              { -27252, 10, -4 },
              { 4536, 10, -4 },
              { 11952, 10, -4 },
              { 22355, 10, -4 },
              { 25859, 10, -4 },
              { -13, 10, -4 },
              { -4338, 10, -4 },
              { 4182, 10, -4 },
              { 13438, 10, -4 },
              { 2019, 10, -4 },
              { -58, 10, -4 },
              { -107, 10, -4 },
              { 5699, 10, -4 },
              { -4874, 10, -4 },
              { -1203, 10, -3 },
              { -219, 10, -3 },
              { -4786, 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 "0384E36700000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 507477, 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 { 25373, 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 {
                  "10616163 171 18196653995052263903",
                  "108634 29 18187656833442465034",
                  "11069576 57 17895739700255855443",
                  "12403259 327 14476960133812118829",
                  "12553582 1 18341034281848075127",
                  "12592606 108 18343300401979907375",
                  "13464513 79 18202565111265447093",
                  "13955234 65 17912079753463169905",
                  "14251764 30 17131841936431316238",
                  "14576447 43 18335703806474157514",
                  "14767858 380 18262248806325122012",
                  "14787075 74 18337113474918408196",
                  "14931854 50 18259702289955516319",
                  "15183329 4 18410282594340479125",
                  "15196674 1 18410572851712673193",
                  "15342816 4 18341338816161722636",
                  "15352361 1 18412261736011874667",
                  "15537594 2 18337121098658711193",
                  "17349148 13 17822291237246354048",
                  "17492 89 18196653991190274726",
                  "17909252 39 18341614776627434610",
                  "18222031 100 17988912389013550213",
                  "18915474 69 18336549322046407876",
                  "19319366 153 18040991873269589411",
                  "20028762 73 18338230458520961618",
                  "20261772 1 17847053389685762415",
                  "20281475 54 18340206289157343401",
                  "20291156 8 18411695465911655049",
                  "20388580 30 18410859897162435181",
                  "20403669 9 18273219698907951255",
                  "21033648 29 10881692342119321564",
                  "21054139 6 18187928335742263514",
                  "21634736 98 18262241002263802826",
                  "221357 26 18335135402118186995",
                  "22393880 68 17896593994856549444",
                  "22950370 63 18413111632751525353",
                  "23016692 55 18341899593399385485",
                  "23379529 103 18057049008333113998",
                  "23559900 14 18268137670154780840",
                  "239999 70 18202003274078041388",
                  "2871803 45 18260265243902841113",
                  "3004659 81 18186799141004641538",
                  "314173 41 18340487867460877005",
                  "314194 84 18411706525631686497",
                  "329604 57 18408044004643422639",
                  "3421961 26 18270676584300423017",
                  "3472631 163 11530486623362094563",
                  "351380 3 18272087219274786735",
                  "4259306 186 18409444778594538053",
                  "46194498 28 17458622380402011365",
                  "463206 1 18408325518644370675",
                  "465052 167 18202004347898785663",
                  "5104073 3 17988358161621879368",
                  "7164475 11 18264209106534191444",
                  "7970288 3 18342736308710935543",
                  "960060 61 18113900472585573037"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 40572, 10, -2 },
                  { 1268, 10, -2 },
                  { 319, 10, -2 },
                  { 114, 10, -2 },
                  { 1735, 10, -2 },
                  { 138, 10, -2 },
                  { 15, 10, -2 },
                  { -828, 10, -2 },
                  { 379, 10, -2 },
                  { -17, 10, -2 },
                  { -55, 10, -2 },
                  { -104, 10, -2 },
                  { -27, 10, -2 },
                  { -92, 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 { 812938, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2397, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              19,
              18,
              8,
              12,
              9,
              10,
              13,
              11,
              4,
              7,
              14,
              1,
              17,
              6,
              15,
              5,
              3,
              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 {
          "23",
          "1 -0.53",
          "10 -0.15",
          "11 0.14",
          "12 -0.15",
          "13 -0.14",
          "14 0.14",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.14",
          "19 0.14",
          "2 0.14",
          "20 -0.07",
          "33 0.15",
          "37 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "47 0.15",
          "48 0.45",
          "5 -0.14",
          "6 0.14",
          "7 -0.28"
        }
      },
      {
        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 { 48, 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 {
          "5",
          "1 1 donor",
          "1 14 hydrophobe",
          "1 19 hydrophobe",
          "3 2 8 9 hydrophobe",
          "6 2 3 4 5 6 7 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 4,
      bond-chiral-def 3,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}