PC-Compounds ::= {
  {
    id {
      id cid 59783463
    },
    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 {
        s,
        o,
        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,
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26
      },
      aid2 {
        15,
        17,
        13,
        21,
        6,
        48,
        9,
        12,
        13,
        21,
        47,
        8,
        9,
        27,
        28,
        10,
        29,
        30,
        31,
        32,
        11,
        33,
        34,
        14,
        35,
        36,
        15,
        18,
        16,
        21,
        37,
        38,
        19,
        17,
        20,
        23,
        22,
        39,
        24,
        40,
        25,
        41,
        24,
        42,
        26,
        43,
        44,
        26,
        45,
        46
      },
      order {
        single,
        single,
        double,
        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,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    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 {
              { 11496, 10, -4 },
              { 1938, 10, -3 },
              { -58318, 10, -4 },
              { -58851, 10, -4 },
              { 12244, 10, -4 },
              { -54983, 10, -4 },
              { -10261, 10, -4 },
              { -15668, 10, -4 },
              { 4712, 10, -4 },
              { -30769, 10, -4 },
              { -36103, 10, -4 },
              { 11374, 10, -4 },
              { 19985, 10, -4 },
              { -51118, 10, -4 },
              { 11039, 10, -4 },
              { 30438, 10, -4 },
              { 2767, 10, -3 },
              { 10048, 10, -4 },
              { 9702, 10, -4 },
              { 43382, 10, -4 },
              { -55119, 10, -4 },
              { 8794, 10, -4 },
              { 3792, 10, -3 },
              { 8648, 10, -4 },
              { 53547, 10, -4 },
              { 50812, 10, -4 },
              { -12722, 10, -4 },
              { -15353, 10, -4 },
              { -13455, 10, -4 },
              { -1077, 10, -3 },
              { 8511, 10, -4 },
              { 642, 10, -3 },
              { -35903, 10, -4 },
              { -32842, 10, -4 },
              { -34053, 10, -4 },
              { -30781, 10, -4 },
              { -545, 10, -2 },
              { -56599, 10, -4 },
              { 10317, 10, -4 },
              { 9397, 10, -4 },
              { 45671, 10, -4 },
              { 7949, 10, -4 },
              { 36025, 10, -4 },
              { 7642, 10, -4 },
              { 63571, 10, -4 },
              { 58713, 10, -4 },
              { -53598, 10, -4 },
              { -50141, 10, -4 }
            },
            y {
              { -289, 10, -3 },
              { 24941, 10, -4 },
              { -475, 10, -3 },
              { -11816, 10, -4 },
              { 2867, 10, -4 },
              { 1058, 10, -4 },
              { 4328, 10, -4 },
              { 12978, 10, -4 },
              { 6412, 10, -4 },
              { 11174, 10, -4 },
              { 19603, 10, -4 },
              { -10829, 10, -4 },
              { 13076, 10, -4 },
              { 17742, 10, -4 },
              { -1462, 10, -3 },
              { 9919, 10, -4 },
              { 349, 10, -3 },
              { -20998, 10, -4 },
              { -28167, 10, -4 },
              { 14639, 10, -4 },
              { 3445, 10, -4 },
              { -34431, 10, -4 },
              { 1728, 10, -4 },
              { -38022, 10, -4 },
              { 12777, 10, -4 },
              { 6344, 10, -4 },
              { -6177, 10, -4 },
              { 706, 10, -3 },
              { 23533, 10, -4 },
              { 10396, 10, -4 },
              { 827, 10, -4 },
              { 16923, 10, -4 },
              { 14005, 10, -4 },
              { 56, 10, -3 },
              { 30205, 10, -4 },
              { 16875, 10, -4 },
              { 24371, 10, -4 },
              { 20775, 10, -4 },
              { -18893, 10, -4 },
              { -31196, 10, -4 },
              { 19797, 10, -4 },
              { -42057, 10, -4 },
              { -3313, 10, -4 },
              { -48448, 10, -4 },
              { 16404, 10, -4 },
              { 4912, 10, -4 },
              { 7912, 10, -4 },
              { -16066, 10, -4 }
            },
            z {
              { 17754, 10, -4 },
              { -11127, 10, -4 },
              { -2339, 10, -4 },
              { 23716, 10, -4 },
              { -13639, 10, -4 },
              { 1976, 10, -3 },
              { -23796, 10, -4 },
              { -1241, 10, -3 },
              { -25714, 10, -4 },
              { -10733, 10, -4 },
              { 891, 10, -4 },
              { -9293, 10, -4 },
              { -7779, 10, -4 },
              { 3019, 10, -4 },
              { 4273, 10, -4 },
              { 2199, 10, -4 },
              { 14281, 10, -4 },
              { -18972, 10, -4 },
              { 781, 10, -3 },
              { -409, 10, -4 },
              { 623, 10, -3 },
              { -15362, 10, -4 },
              { 23663, 10, -4 },
              { -1963, 10, -4 },
              { 895, 10, -3 },
              { 2099, 10, -3 },
              { -21934, 10, -4 },
              { -33122, 10, -4 },
              { -14415, 10, -4 },
              { -2963, 10, -4 },
              { -34323, 10, -4 },
              { -28323, 10, -4 },
              { -2, 10, 0 },
              { -8969, 10, -4 },
              { -1009, 10, -4 },
              { 10087, 10, -4 },
              { 11075, 10, -4 },
              { -5983, 10, -4 },
              { -29619, 10, -4 },
              { 18258, 10, -4 },
              { -9703, 10, -4 },
              { -23051, 10, -4 },
              { 33114, 10, -4 },
              { 892, 10, -4 },
              { 6877, 10, -4 },
              { 28302, 10, -4 },
              { 27097, 10, -4 },
              { 24486, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0390392700000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 835197, 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 { 35538, 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 {
                  "10382601 240 18127675055394955940",
                  "10794284 68 17317633181277761886",
                  "11070050 100 18202282498191091914",
                  "11421498 54 17988644056156997201",
                  "11497681 19 14129891459359486888",
                  "11578080 2 17912353540643554272",
                  "12035758 1 18267284458259618706",
                  "12422481 6 18259978271421057531",
                  "12633257 1 18040990752456574497",
                  "12788726 201 17834942449890088150",
                  "14537116 161 10087092765876046243",
                  "15210252 30 14261629534302286435",
                  "16992727 255 11671243911031704971",
                  "17809404 112 17531238415020590311",
                  "17913733 40 18201994413275530363",
                  "18608769 82 13973388224034250893",
                  "23419403 2 18129119878415608238",
                  "23559900 14 18118980083415243373",
                  "238 59 8284189627051933950",
                  "2637199 183 15985098622105102493",
                  "3009799 131 11167935892691803216",
                  "427121 178 18202280307926296598",
                  "439807 62 15647629977348855985",
                  "465052 167 17385721392052054248",
                  "581034 39 18270400623967099623",
                  "58260988 521 18041276565893742194",
                  "59444896 2 17097792419504461902",
                  "6823239 73 17970646103288027871",
                  "7808743 9 15410603805504044941"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 51135, 10, -2 },
                  { 1165, 10, -2 },
                  { 324, 10, -2 },
                  { 258, 10, -2 },
                  { 1681, 10, -2 },
                  { 399, 10, -2 },
                  { 8, 10, -2 },
                  { -699, 10, -2 },
                  { 901, 10, -2 },
                  { -135, 10, -2 },
                  { -74, 10, -2 },
                  { 37, 10, -2 },
                  { 6, 10, -2 },
                  { 101, 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 { 1069332, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2876, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              72,
              117,
              109,
              16,
              78,
              47,
              83,
              116,
              99,
              114,
              25,
              32,
              30,
              53,
              90,
              42,
              14,
              119,
              103,
              33,
              88,
              17,
              112,
              23,
              50,
              71,
              120,
              44,
              8,
              98,
              81,
              34,
              93,
              80,
              104,
              3,
              91,
              86,
              62,
              57,
              55,
              38,
              13,
              67,
              111,
              10,
              105,
              87,
              84,
              41,
              92,
              15,
              96,
              45,
              94,
              79,
              7,
              69,
              118,
              19,
              58,
              26,
              20,
              2,
              89,
              101,
              113,
              70,
              9,
              85,
              52,
              107,
              4,
              63,
              40,
              60,
              27,
              11,
              43,
              22,
              37,
              74,
              97,
              5,
              100,
              6,
              18,
              61,
              64,
              68,
              12,
              29,
              110,
              21,
              82,
              76,
              51,
              24,
              115,
              35,
              95,
              54,
              49,
              48,
              65,
              46,
              73,
              59,
              36,
              39,
              28,
              77,
              75,
              56,
              106,
              102,
              66,
              31,
              108
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "32",
          "1 -0.2",
          "12 0.12",
          "13 0.54",
          "14 0.06",
          "15 0.1",
          "16 0.09",
          "17 0.1",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 0.57",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "3 -0.57",
          "39 0.15",
          "4 -0.44",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.37",
          "48 0.4",
          "5 -0.48",
          "6 -0.39",
          "9 0.3"
        }
      },
      {
        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 { 84, 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 {
          "7",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 6 donor",
          "5 7 8 10 11 14 hydrophobe",
          "6 12 15 18 19 22 24 rings",
          "6 16 17 20 23 25 26 rings",
          "7 1 5 12 13 15 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}