PC-Compounds ::= {
  {
    id {
      id cid 60187304
    },
    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,
        73,
        74,
        75,
        76,
        77,
        78,
        79,
        80,
        81
      },
      element {
        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,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        36,
        37,
        37,
        38,
        38,
        39,
        40,
        40,
        42,
        42
      },
      aid2 {
        10,
        18,
        16,
        23,
        76,
        39,
        42,
        41,
        42,
        11,
        13,
        16,
        12,
        25,
        26,
        15,
        22,
        27,
        10,
        11,
        14,
        43,
        12,
        44,
        45,
        46,
        47,
        48,
        23,
        24,
        49,
        50,
        51,
        52,
        16,
        17,
        19,
        20,
        21,
        53,
        54,
        21,
        28,
        22,
        29,
        30,
        31,
        55,
        56,
        57,
        58,
        59,
        32,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        33,
        68,
        34,
        69,
        35,
        70,
        36,
        71,
        37,
        38,
        35,
        72,
        36,
        73,
        74,
        75,
        39,
        77,
        40,
        78,
        41,
        41,
        79,
        80,
        81
      },
      order {
        single,
        single,
        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,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 10,
        top 11,
        bottom 14,
        below 43,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 1,
        top 12,
        bottom 9,
        below 44,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 6,
        top 23,
        bottom 24,
        below 49,
        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,
          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,
          73,
          74,
          75,
          76,
          77,
          78,
          79,
          80,
          81
        },
        conformers {
          {
            x {
              { 7936, 10, -4 },
              { 41233, 10, -4 },
              { 50329, 10, -4 },
              { -46994, 10, -4 },
              { -69027, 10, -4 },
              { 34224, 10, -4 },
              { -18199, 10, -4 },
              { 23456, 10, -4 },
              { 15576, 10, -4 },
              { 3284, 10, -4 },
              { 24271, 10, -4 },
              { -4792, 10, -4 },
              { 44919, 10, -4 },
              { 11279, 10, -4 },
              { 24073, 10, -4 },
              { 3377, 10, -3 },
              { 1451, 10, -3 },
              { -1901, 10, -4 },
              { 12253, 10, -4 },
              { 7755, 10, -4 },
              { 4637, 10, -4 },
              { 13559, 10, -4 },
              { 4391, 10, -3 },
              { 58469, 10, -4 },
              { -26656, 10, -4 },
              { -24255, 10, -4 },
              { 32779, 10, -4 },
              { 1794, 10, -3 },
              { -2759, 10, -4 },
              { 3168, 10, -4 },
              { 9398, 10, -4 },
              { -38256, 10, -4 },
              { 16266, 10, -4 },
              { -7044, 10, -4 },
              { 8924, 10, -4 },
              { -1041, 10, -4 },
              { -36162, 10, -4 },
              { -5111, 10, -3 },
              { -47103, 10, -4 },
              { -6202, 10, -3 },
              { -59684, 10, -4 },
              { -60917, 10, -4 },
              { 21656, 10, -4 },
              { -2645, 10, -4 },
              { 17517, 10, -4 },
              { 30044, 10, -4 },
              { -5462, 10, -4 },
              { 511, 10, -4 },
              { 44019, 10, -4 },
              { 6788, 10, -4 },
              { 19926, 10, -4 },
              { 41, 10, -2 },
              { -646, 10, -3 },
              { -9812, 10, -4 },
              { 3348, 10, -3 },
              { 48691, 10, -4 },
              { 60994, 10, -4 },
              { 66423, 10, -4 },
              { 58878, 10, -4 },
              { -21184, 10, -4 },
              { -30198, 10, -4 },
              { -25397, 10, -4 },
              { -34055, 10, -4 },
              { -18083, 10, -4 },
              { 27725, 10, -4 },
              { 41722, 10, -4 },
              { 35842, 10, -4 },
              { 23792, 10, -4 },
              { -755, 10, -3 },
              { -2542, 10, -4 },
              { 13996, 10, -4 },
              { 20731, 10, -4 },
              { -15149, 10, -4 },
              { 7653, 10, -4 },
              { -4522, 10, -4 },
              { 49393, 10, -4 },
              { -26385, 10, -4 },
              { -52702, 10, -4 },
              { -71947, 10, -4 },
              { -61723, 10, -4 },
              { -64793, 10, -4 }
            },
            y {
              { 14433, 10, -4 },
              { -3462, 10, -4 },
              { 37476, 10, -4 },
              { -16937, 10, -4 },
              { -7489, 10, -4 },
              { 9109, 10, -4 },
              { 29682, 10, -4 },
              { -19398, 10, -4 },
              { 25012, 10, -4 },
              { 21206, 10, -4 },
              { 12638, 10, -4 },
              { 33497, 10, -4 },
              { 18811, 10, -4 },
              { 31829, 10, -4 },
              { -12593, 10, -4 },
              { -2236, 10, -4 },
              { -18275, 10, -4 },
              { 6006, 10, -4 },
              { -13919, 10, -4 },
              { -28503, 10, -4 },
              { -2433, 10, -4 },
              { -28937, 10, -4 },
              { 24776, 10, -4 },
              { 12207, 10, -4 },
              { 26998, 10, -4 },
              { 40121, 10, -4 },
              { -17773, 10, -4 },
              { -21466, 10, -4 },
              { -37441, 10, -4 },
              { 1368, 10, -4 },
              { -37874, 10, -4 },
              { 18032, 10, -4 },
              { -17578, 10, -4 },
              { -46427, 10, -4 },
              { -6152, 10, -4 },
              { -46623, 10, -4 },
              { 4327, 10, -4 },
              { 23543, 10, -4 },
              { -3479, 10, -4 },
              { 15415, 10, -4 },
              { 1916, 10, -4 },
              { -19408, 10, -4 },
              { 32212, 10, -4 },
              { 14171, 10, -4 },
              { 4348, 10, -4 },
              { 14388, 10, -4 },
              { 41142, 10, -4 },
              { 38123, 10, -4 },
              { 26813, 10, -4 },
              { 41641, 10, -4 },
              { 33541, 10, -4 },
              { 25655, 10, -4 },
              { -542, 10, -4 },
              { 11925, 10, -4 },
              { 26376, 10, -4 },
              { 18568, 10, -4 },
              { 4667, 10, -4 },
              { 19741, 10, -4 },
              { 736, 10, -3 },
              { 21963, 10, -4 },
              { 36337, 10, -4 },
              { 49594, 10, -4 },
              { 37057, 10, -4 },
              { 41982, 10, -4 },
              { -12382, 10, -4 },
              { -12441, 10, -4 },
              { -27683, 10, -4 },
              { -30376, 10, -4 },
              { -37405, 10, -4 },
              { 10251, 10, -4 },
              { -38079, 10, -4 },
              { -23439, 10, -4 },
              { -53321, 10, -4 },
              { -3087, 10, -4 },
              { -53679, 10, -4 },
              { 41009, 10, -4 },
              { -141, 10, -4 },
              { 34215, 10, -4 },
              { 19626, 10, -4 },
              { -23888, 10, -4 },
              { -26525, 10, -4 }
            },
            z {
              { 4751, 10, -4 },
              { 9205, 10, -4 },
              { 7547, 10, -4 },
              { -16, 10, -4 },
              { 2447, 10, -4 },
              { -8893, 10, -4 },
              { 1362, 10, -4 },
              { -15538, 10, -4 },
              { -15715, 10, -4 },
              { -6999, 10, -4 },
              { -19222, 10, -4 },
              { -2753, 10, -4 },
              { -6675, 10, -4 },
              { -28783, 10, -4 },
              { -3584, 10, -4 },
              { -535, 10, -4 },
              { 4723, 10, -4 },
              { 10725, 10, -4 },
              { 18408, 10, -4 },
              { -2604, 10, -4 },
              { 21394, 10, -4 },
              { -15273, 10, -4 },
              { 7348, 10, -4 },
              { -8871, 10, -4 },
              { -10303, 10, -4 },
              { 9678, 10, -4 },
              { -26543, 10, -4 },
              { 28785, 10, -4 },
              { 323, 10, -4 },
              { 34837, 10, -4 },
              { -25204, 10, -4 },
              { -6876, 10, -4 },
              { 42065, 10, -4 },
              { -9512, 10, -4 },
              { 45085, 10, -4 },
              { -22079, 10, -4 },
              { -5157, 10, -4 },
              { -544, 10, -3 },
              { -2034, 10, -4 },
              { -227, 10, -3 },
              { -628, 10, -4 },
              { 2823, 10, -4 },
              { -10121, 10, -4 },
              { -12963, 10, -4 },
              { -2133, 10, -3 },
              { -28383, 10, -4 },
              { -1054, 10, -3 },
              { 5685, 10, -4 },
              { -1413, 10, -3 },
              { -27067, 10, -4 },
              { -35293, 10, -4 },
              { -34287, 10, -4 },
              { 3242, 10, -4 },
              { 15373, 10, -4 },
              { 10272, 10, -4 },
              { 14981, 10, -4 },
              { -1367, 10, -4 },
              { -8596, 10, -4 },
              { -1869, 10, -3 },
              { -18368, 10, -4 },
              { -14896, 10, -4 },
              { 4283, 10, -4 },
              { 13474, 10, -4 },
              { 18545, 10, -4 },
              { -34587, 10, -4 },
              { -23295, 10, -4 },
              { -30015, 10, -4 },
              { 26615, 10, -4 },
              { 10073, 10, -4 },
              { 37441, 10, -4 },
              { -35028, 10, -4 },
              { 50043, 10, -4 },
              { -7303, 10, -4 },
              { 55427, 10, -4 },
              { -29579, 10, -4 },
              { 16558, 10, -4 },
              { -6433, 10, -4 },
              { -6783, 10, -4 },
              { -1155, 10, -4 },
              { 12794, 10, -4 },
              { -4557, 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 "039662A800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1314662, 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 { 66219, 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 {
                  "10985338 15 17773012353975268552",
                  "11421498 54 17560527200611570393",
                  "11578080 2 17413580994049734368",
                  "12128747 34 16983762855041659329",
                  "12156800 1 17696157655520188312",
                  "13383661 66 17630072415102572415",
                  "13726171 33 18336551517223829897",
                  "14068700 686 18409728439399633165",
                  "15001296 14 18337113346222285645",
                  "150020 26 17771907135016873143",
                  "15131766 46 14492471031046387564",
                  "15297060 5 18202570583512815683",
                  "17909252 39 18197794214358829983",
                  "19319366 153 17822562936408130507",
                  "20764821 26 18125691622539652119",
                  "21133410 90 17057260035367989091",
                  "22121540 332 16984034786131045690",
                  "23559900 14 18051971420912464623",
                  "25222932 49 17894909655413767963",
                  "3493558 16 15435687183069114463",
                  "6823239 73 18268431222579229127"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 82005, 10, -2 },
                  { 1121, 10, -2 },
                  { 598, 10, -2 },
                  { 344, 10, -2 },
                  { 1736, 10, -2 },
                  { 226, 10, -2 },
                  { 396, 10, -2 },
                  { -539, 10, -2 },
                  { -178, 10, -2 },
                  { -93, 10, -2 },
                  { -333, 10, -2 },
                  { -349, 10, -2 },
                  { 216, 10, -2 },
                  { 2, 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 { 1791326, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4463, 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,
              33,
              51,
              45,
              42,
              44,
              32,
              22,
              18,
              17,
              28,
              36,
              23,
              47,
              8,
              43,
              39,
              2,
              34,
              20,
              46,
              41,
              6,
              26,
              40,
              3,
              21,
              16,
              7,
              29,
              35,
              4,
              11,
              48,
              49,
              19,
              50,
              30,
              24,
              38,
              14,
              25,
              15,
              52,
              37,
              13,
              12,
              9,
              5,
              31,
              10,
              27
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "50",
          "1 -0.56",
          "10 0.28",
          "11 0.3",
          "12 0.27",
          "13 0.3",
          "15 -0.24",
          "16 0.71",
          "17 -0.05",
          "18 0.42",
          "19 0.05",
          "2 -0.57",
          "21 -0.14",
          "22 -0.15",
          "23 0.28",
          "25 0.41",
          "26 0.27",
          "27 0.26",
          "28 -0.15",
          "29 -0.15",
          "3 -0.68",
          "30 -0.15",
          "31 -0.15",
          "32 -0.14",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "37 -0.15",
          "38 -0.15",
          "39 0.08",
          "4 -0.36",
          "40 -0.15",
          "41 0.08",
          "42 0.56",
          "5 -0.36",
          "6 -0.66",
          "68 0.15",
          "69 0.15",
          "7 -0.81",
          "70 0.15",
          "71 0.15",
          "72 0.15",
          "73 0.15",
          "74 0.15",
          "75 0.15",
          "76 0.4",
          "77 0.15",
          "78 0.15",
          "79 0.15",
          "8 0.05"
        }
      },
      {
        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 { 78, 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 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 7 cation",
          "1 8 cation",
          "5 4 5 39 41 42 rings",
          "5 8 15 17 20 22 rings",
          "6 19 21 28 30 33 35 rings",
          "6 20 22 29 31 34 36 rings",
          "6 32 37 38 39 40 41 rings"
        }
      }
    },
    count {
      heavy-atom 42,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}