PC-Compounds ::= {
  {
    id {
      id cid 11341443
    },
    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,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72
      },
      element {
        si,
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        32,
        34,
        34,
        35,
        35,
        35,
        36,
        36,
        36
      },
      aid2 {
        4,
        24,
        27,
        28,
        12,
        15,
        15,
        44,
        20,
        21,
        32,
        21,
        22,
        34,
        33,
        35,
        33,
        34,
        36,
        13,
        14,
        21,
        16,
        19,
        14,
        15,
        37,
        16,
        38,
        17,
        39,
        40,
        18,
        20,
        41,
        19,
        22,
        23,
        42,
        43,
        25,
        26,
        45,
        29,
        30,
        31,
        26,
        46,
        33,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 11,
        top 14,
        bottom 15,
        below 37,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 11,
        top 16,
        bottom 13,
        below 38,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 2,
        top 13,
        bottom 3,
        below 17,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 15,
        top 20,
        bottom 18,
        below 41,
        parity counterclockwise,
        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,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72
        },
        conformers {
          {
            x {
              { 41258, 10, -4 },
              { 11356, 10, -4 },
              { 127, 10, -2 },
              { 25555, 10, -4 },
              { -39474, 10, -4 },
              { -37679, 10, -4 },
              { -7517, 10, -4 },
              { -27348, 10, -4 },
              { -13716, 10, -4 },
              { -21446, 10, -4 },
              { -20756, 10, -4 },
              { 2594, 10, -4 },
              { -8708, 10, -4 },
              { -14467, 10, -4 },
              { 4479, 10, -4 },
              { -7394, 10, -4 },
              { 3127, 10, -4 },
              { -205, 10, -3 },
              { -2138, 10, -4 },
              { 16535, 10, -4 },
              { -33068, 10, -4 },
              { -7097, 10, -4 },
              { -7305, 10, -4 },
              { 51126, 10, -4 },
              { -12127, 10, -4 },
              { -12229, 10, -4 },
              { 50088, 10, -4 },
              { 41275, 10, -4 },
              { 52024, 10, -4 },
              { 44312, 10, -4 },
              { 65433, 10, -4 },
              { -52436, 10, -4 },
              { -17544, 10, -4 },
              { -18171, 10, -4 },
              { -33393, 10, -4 },
              { -25799, 10, -4 },
              { -10171, 10, -4 },
              { -19862, 10, -4 },
              { -14606, 10, -4 },
              { -2185, 10, -4 },
              { -3961, 10, -4 },
              { 15204, 10, -4 },
              { 20415, 10, -4 },
              { 9388, 10, -4 },
              { -7431, 10, -4 },
              { -15619, 10, -4 },
              { 50208, 10, -4 },
              { 60403, 10, -4 },
              { 44969, 10, -4 },
              { 51467, 10, -4 },
              { 35917, 10, -4 },
              { 36347, 10, -4 },
              { 5726, 10, -3 },
              { 57536, 10, -4 },
              { 42102, 10, -4 },
              { 49897, 10, -4 },
              { 34096, 10, -4 },
              { 43777, 10, -4 },
              { 65482, 10, -4 },
              { 71244, 10, -4 },
              { 70914, 10, -4 },
              { -5635, 10, -3 },
              { -51704, 10, -4 },
              { -59214, 10, -4 },
              { -27362, 10, -4 },
              { -14969, 10, -4 },
              { -40955, 10, -4 },
              { -38264, 10, -4 },
              { -2587, 10, -3 },
              { -28939, 10, -4 },
              { -17641, 10, -4 },
              { -34329, 10, -4 }
            },
            y {
              { -989, 10, -4 },
              { -16814, 10, -4 },
              { -33914, 10, -4 },
              { -4844, 10, -4 },
              { -17663, 10, -4 },
              { -37342, 10, -4 },
              { 8332, 10, -4 },
              { 4226, 10, -3 },
              { 42618, 10, -4 },
              { 7268, 10, -4 },
              { -21393, 10, -4 },
              { -7161, 10, -4 },
              { -29237, 10, -4 },
              { -24445, 10, -4 },
              { -2318, 10, -3 },
              { -13458, 10, -4 },
              { -12678, 10, -4 },
              { 657, 10, -4 },
              { 2999, 10, -4 },
              { -10213, 10, -4 },
              { -26525, 10, -4 },
              { 10406, 10, -4 },
              { 1504, 10, -3 },
              { 582, 10, -3 },
              { 22392, 10, -4 },
              { 24704, 10, -4 },
              { -16384, 10, -4 },
              { 11802, 10, -4 },
              { -472, 10, -3 },
              { 18505, 10, -4 },
              { 9466, 10, -4 },
              { -21654, 10, -4 },
              { 37201, 10, -4 },
              { 14537, 10, -4 },
              { 54577, 10, -4 },
              { -5968, 10, -4 },
              { -39551, 10, -4 },
              { -31277, 10, -4 },
              { -6261, 10, -4 },
              { -17861, 10, -4 },
              { -16642, 10, -4 },
              { -3205, 10, -4 },
              { -19536, 10, -4 },
              { -36558, 10, -4 },
              { 16829, 10, -4 },
              { 30209, 10, -4 },
              { -24215, 10, -4 },
              { -14133, 10, -4 },
              { -20335, 10, -4 },
              { 14232, 10, -4 },
              { 7985, 10, -4 },
              { 21015, 10, -4 },
              { -13789, 10, -4 },
              { -743, 10, -4 },
              { -7701, 10, -4 },
              { 22451, 10, -4 },
              { 16469, 10, -4 },
              { 26526, 10, -4 },
              { 172, 10, -2 },
              { 13404, 10, -4 },
              { 791, 10, -4 },
              { -1372, 10, -3 },
              { -30868, 10, -4 },
              { -22975, 10, -4 },
              { 15367, 10, -4 },
              { 24517, 10, -4 },
              { 57284, 10, -4 },
              { 53341, 10, -4 },
              { 62507, 10, -4 },
              { -10611, 10, -4 },
              { -11915, 10, -4 },
              { -5864, 10, -4 }
            },
            z {
              { 9665, 10, -4 },
              { -15213, 10, -4 },
              { 581, 10, -4 },
              { 5008, 10, -4 },
              { 2527, 10, -4 },
              { -9181, 10, -4 },
              { 24175, 10, -4 },
              { -52, 10, -2 },
              { -23745, 10, -4 },
              { 43323, 10, -4 },
              { -9273, 10, -4 },
              { -20491, 10, -4 },
              { -8883, 10, -4 },
              { -21753, 10, -4 },
              { -4207, 10, -4 },
              { -29202, 10, -4 },
              { 7289, 10, -4 },
              { 2002, 10, -4 },
              { -11915, 10, -4 },
              { 14434, 10, -4 },
              { -567, 10, -3 },
              { 10706, 10, -4 },
              { -16853, 10, -4 },
              { -4828, 10, -4 },
              { 5663, 10, -4 },
              { -808, 10, -3 },
              { 15995, 10, -4 },
              { 23458, 10, -4 },
              { -16085, 10, -4 },
              { -10429, 10, -4 },
              { -282, 10, -4 },
              { 7117, 10, -4 },
              { -13292, 10, -4 },
              { 31431, 10, -4 },
              { -9289, 10, -4 },
              { 40498, 10, -4 },
              { -5947, 10, -4 },
              { -28161, 10, -4 },
              { -33236, 10, -4 },
              { -37786, 10, -4 },
              { 14681, 10, -4 },
              { 22766, 10, -4 },
              { 18708, 10, -4 },
              { 9335, 10, -4 },
              { -27583, 10, -4 },
              { 12349, 10, -4 },
              { 8362, 10, -4 },
              { 18836, 10, -4 },
              { 24821, 10, -4 },
              { 26586, 10, -4 },
              { 32201, 10, -4 },
              { 20224, 10, -4 },
              { -12841, 10, -4 },
              { -24691, 10, -4 },
              { -19691, 10, -4 },
              { -19003, 10, -4 },
              { -13872, 10, -4 },
              { -2973, 10, -4 },
              { 7482, 10, -4 },
              { -8713, 10, -4 },
              { 3568, 10, -4 },
              { 1354, 10, -3 },
              { 12971, 10, -4 },
              { -1368, 10, -4 },
              { 25487, 10, -4 },
              { 346, 10, -2 },
              { -1874, 10, -4 },
              { -19007, 10, -4 },
              { -9714, 10, -4 },
              { 49885, 10, -4 },
              { 36291, 10, -4 },
              { 33643, 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 "00AD0E8300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1336161, 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 { 51826, 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 {
                  "10764073 3 14690642513156449574",
                  "11578080 2 17833298340198212137",
                  "11582403 64 17101705246253406341",
                  "12058002 1 17767722642094570926",
                  "12160290 23 17988630909509899846",
                  "12422481 6 18130519620661721559",
                  "12788726 201 18335691797824816974",
                  "14955137 171 18046633570690069599",
                  "15439362 3 17764577730365688564",
                  "15484559 13 17624107444146758356",
                  "15840311 113 17843689004785923003",
                  "1813 80 18125710442732928070",
                  "20600515 1 18054791951136294174",
                  "21330990 113 17203059589601351342",
                  "27425 322 17390785570964367101",
                  "3552219 110 17984152718940571664",
                  "4058900 60 17694779623342290336",
                  "460360 51 18269265760848443502",
                  "469060 322 18335421313331728714",
                  "46939830 39 18269274733156243201",
                  "59444896 2 17621919738198264849",
                  "6086070 43 18048013458537413815"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 69629, 10, -2 },
                  { 957, 10, -2 },
                  { 53, 10, -1 },
                  { 341, 10, -2 },
                  { 1331, 10, -2 },
                  { 551, 10, -2 },
                  { 346, 10, -2 },
                  { -4, 10, -1 },
                  { 132, 10, -2 },
                  { -848, 10, -2 },
                  { -332, 10, -2 },
                  { -226, 10, -2 },
                  { 44, 10, -2 },
                  { 9, 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 { 1450235, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4059, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              6,
              3,
              10,
              4,
              2,
              5,
              14,
              12,
              8,
              9,
              7,
              11,
              13
            }
          }
        }
      }
    },
    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 0.54",
          "10 -0.56",
          "11 -0.36",
          "12 -0.49",
          "13 -0.05",
          "14 -0.05",
          "15 0.65",
          "16 0.46",
          "17 0.14",
          "18 -0.14",
          "19 0.1",
          "2 -0.26",
          "20 0.28",
          "21 0.78",
          "22 0.08",
          "23 -0.15",
          "24 -0.08",
          "25 -0.15",
          "26 0.09",
          "27 -0.08",
          "28 -0.08",
          "3 -0.68",
          "32 0.28",
          "33 0.63",
          "34 0.56",
          "35 0.28",
          "36 0.28",
          "37 0.1",
          "38 0.1",
          "4 -0.58",
          "44 0.4",
          "45 0.15",
          "46 0.15",
          "5 -0.43",
          "6 -0.57",
          "7 -0.36",
          "8 -0.43",
          "9 -0.57"
        }
      },
      {
        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 { 118, 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 {
          "10",
          "1 10 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 9 acceptor",
          "4 24 29 30 31 hydrophobe",
          "6 18 19 22 23 25 26 rings",
          "6 2 12 15 17 18 19 rings",
          "7 2 11 12 13 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}