PC-Compounds ::= {
  {
    id {
      id cid 10189100
    },
    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
      },
      element {
        cl,
        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,
        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,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        20,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        27,
        27,
        28,
        28,
        29,
        30,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        34,
        34,
        36,
        36,
        37,
        39,
        39,
        39,
        40,
        40,
        40,
        41,
        41,
        41,
        42,
        42,
        42
      },
      aid2 {
        35,
        19,
        21,
        23,
        40,
        30,
        41,
        26,
        38,
        42,
        38,
        20,
        21,
        21,
        26,
        58,
        25,
        27,
        32,
        12,
        13,
        17,
        43,
        14,
        44,
        45,
        15,
        46,
        47,
        16,
        48,
        49,
        16,
        50,
        51,
        52,
        53,
        18,
        54,
        55,
        19,
        56,
        57,
        20,
        22,
        23,
        24,
        31,
        30,
        59,
        26,
        29,
        28,
        34,
        29,
        33,
        60,
        35,
        35,
        61,
        38,
        62,
        63,
        36,
        64,
        37,
        65,
        37,
        39,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          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
        },
        conformers {
          {
            x {
              { -57657, 10, -4 },
              { -7551, 10, -4 },
              { -25779, 10, -4 },
              { -47947, 10, -4 },
              { 23198, 10, -4 },
              { 49672, 10, -4 },
              { 53997, 10, -4 },
              { -4512, 10, -4 },
              { 15464, 10, -4 },
              { 49481, 10, -4 },
              { -55327, 10, -4 },
              { -65628, 10, -4 },
              { -59698, 10, -4 },
              { -79631, 10, -4 },
              { -73709, 10, -4 },
              { -83904, 10, -4 },
              { -4152, 10, -3 },
              { -35132, 10, -4 },
              { -21586, 10, -4 },
              { -18013, 10, -4 },
              { 1965, 10, -4 },
              { -27556, 10, -4 },
              { -31167, 10, -4 },
              { -33245, 10, -4 },
              { 39258, 10, -4 },
              { 25449, 10, -4 },
              { 6108, 10, -3 },
              { 58056, 10, -4 },
              { 44254, 10, -4 },
              { -42546, 10, -4 },
              { -40468, 10, -4 },
              { 4827, 10, -3 },
              { 68298, 10, -4 },
              { 73885, 10, -4 },
              { -46157, 10, -4 },
              { 81155, 10, -4 },
              { 83885, 10, -4 },
              { 51032, 10, -4 },
              { 92066, 10, -4 },
              { -13807, 10, -4 },
              { -59917, 10, -4 },
              { 51991, 10, -4 },
              { -54787, 10, -4 },
              { -65846, 10, -4 },
              { -62937, 10, -4 },
              { -52627, 10, -4 },
              { -59533, 10, -4 },
              { -86808, 10, -4 },
              { -79832, 10, -4 },
              { -73563, 10, -4 },
              { -76737, 10, -4 },
              { -93681, 10, -4 },
              { -851, 10, -2 },
              { -42186, 10, -4 },
              { -34989, 10, -4 },
              { -34191, 10, -4 },
              { -41463, 10, -4 },
              { 18304, 10, -4 },
              { -30477, 10, -4 },
              { 3872, 10, -3 },
              { -43244, 10, -4 },
              { 55444, 10, -4 },
              { 38268, 10, -4 },
              { 66173, 10, -4 },
              { 7615, 10, -3 },
              { 93907, 10, -4 },
              { 92513, 10, -4 },
              { 90438, 10, -4 },
              { 101789, 10, -4 },
              { -10031, 10, -4 },
              { -6117, 10, -4 },
              { -15923, 10, -4 },
              { -63338, 10, -4 },
              { -67786, 10, -4 },
              { -57968, 10, -4 },
              { 50593, 10, -4 },
              { 44808, 10, -4 },
              { 6225, 10, -3 }
            },
            y {
              { -4525, 10, -3 },
              { 22143, 10, -4 },
              { -14864, 10, -4 },
              { -29147, 10, -4 },
              { -1167, 10, -3 },
              { -35115, 10, -4 },
              { -2531, 10, -3 },
              { -3331, 10, -4 },
              { 10135, 10, -4 },
              { -69, 10, -4 },
              { 28667, 10, -4 },
              { 1786, 10, -3 },
              { 36506, 10, -4 },
              { 23732, 10, -4 },
              { 42348, 10, -4 },
              { 3159, 10, -3 },
              { 22479, 10, -4 },
              { 18587, 10, -4 },
              { 12291, 10, -4 },
              { -902, 10, -4 },
              { 8089, 10, -4 },
              { -11626, 10, -4 },
              { -18295, 10, -4 },
              { -15341, 10, -4 },
              { 5504, 10, -4 },
              { 358, 10, -4 },
              { 7103, 10, -4 },
              { 17586, 10, -4 },
              { 16449, 10, -4 },
              { -25724, 10, -4 },
              { -2868, 10, -3 },
              { -11809, 10, -4 },
              { 26557, 10, -4 },
              { 5132, 10, -4 },
              { -32395, 10, -4 },
              { 24709, 10, -4 },
              { 14154, 10, -4 },
              { -24571, 10, -4 },
              { 34157, 10, -4 },
              { -21564, 10, -4 },
              { -22434, 10, -4 },
              { -48037, 10, -4 },
              { 35808, 10, -4 },
              { 10174, 10, -4 },
              { 12792, 10, -4 },
              { 44649, 10, -4 },
              { 29931, 10, -4 },
              { 15671, 10, -4 },
              { 3032, 10, -3 },
              { 50019, 10, -4 },
              { 47327, 10, -4 },
              { 36215, 10, -4 },
              { 24712, 10, -4 },
              { 13823, 10, -4 },
              { 29734, 10, -4 },
              { 2743, 10, -3 },
              { 11531, 10, -4 },
              { 19865, 10, -4 },
              { -10211, 10, -4 },
              { 22985, 10, -4 },
              { -33822, 10, -4 },
              { -10877, 10, -4 },
              { -12033, 10, -4 },
              { 34799, 10, -4 },
              { -3069, 10, -4 },
              { 12797, 10, -4 },
              { 42449, 10, -4 },
              { 3824, 10, -3 },
              { 29113, 10, -4 },
              { -1683, 10, -3 },
              { -20846, 10, -4 },
              { -32084, 10, -4 },
              { -26711, 10, -4 },
              { -23768, 10, -4 },
              { -11764, 10, -4 },
              { -55516, 10, -4 },
              { -49979, 10, -4 },
              { -48741, 10, -4 }
            },
            z {
              { 3484, 10, -4 },
              { 6572, 10, -4 },
              { 28485, 10, -4 },
              { -19968, 10, -4 },
              { -256, 10, -4 },
              { -16078, 10, -4 },
              { 4352, 10, -4 },
              { 3394, 10, -4 },
              { 2947, 10, -4 },
              { -6626, 10, -4 },
              { -2326, 10, -4 },
              { 1221, 10, -4 },
              { -14775, 10, -4 },
              { 2842, 10, -4 },
              { -13125, 10, -4 },
              { -9516, 10, -4 },
              { -442, 10, -3 },
              { 8899, 10, -4 },
              { 6839, 10, -4 },
              { 5005, 10, -4 },
              { 404, 10, -3 },
              { 4729, 10, -4 },
              { 16435, 10, -4 },
              { -7453, 10, -4 },
              { 578, 10, -4 },
              { 872, 10, -4 },
              { -4736, 10, -4 },
              { 3981, 10, -4 },
              { 7251, 10, -4 },
              { -7928, 10, -4 },
              { 1596, 10, -3 },
              { -15026, 10, -4 },
              { 761, 10, -3 },
              { -10023, 10, -4 },
              { 3778, 10, -4 },
              { 2399, 10, -4 },
              { -6279, 10, -4 },
              { -7495, 10, -4 },
              { 6215, 10, -4 },
              { 32356, 10, -4 },
              { -23834, 10, -4 },
              { -10378, 10, -4 },
              { 6009, 10, -4 },
              { -6614, 10, -4 },
              { 10546, 10, -4 },
              { -16764, 10, -4 },
              { -23563, 10, -4 },
              { 474, 10, -3 },
              { 11611, 10, -4 },
              { -5285, 10, -4 },
              { -22406, 10, -4 },
              { -7751, 10, -4 },
              { -17978, 10, -4 },
              { -11125, 10, -4 },
              { -9449, 10, -4 },
              { 15331, 10, -4 },
              { 14378, 10, -4 },
              { 3712, 10, -4 },
              { -16642, 10, -4 },
              { 13864, 10, -4 },
              { 25134, 10, -4 },
              { -23243, 10, -4 },
              { -19436, 10, -4 },
              { 14365, 10, -4 },
              { -16751, 10, -4 },
              { -10284, 10, -4 },
              { -914, 10, -4 },
              { 16248, 10, -4 },
              { 6358, 10, -4 },
              { 41461, 10, -4 },
              { 24611, 10, -4 },
              { 34516, 10, -4 },
              { -33297, 10, -4 },
              { -16346, 10, -4 },
              { -25326, 10, -4 },
              { -18228, 10, -4 },
              { -2356, 10, -4 },
              { -6641, 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 "009B792C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1028552, 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 { 55916, 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 {
                  "10190206 1 18261942030275883933",
                  "10677351 14 18341621434454068580",
                  "10835480 77 18413109450950837224",
                  "11991303 11 18334295324058728573",
                  "12373685 5 18334846213390710746",
                  "12539745 222 16153995768228124553",
                  "13150687 139 18264488378836121373",
                  "14118638 360 18342177799816624718",
                  "14340393 91 18129648829623600845",
                  "15064986 266 18411419514653439863",
                  "15131766 46 14348371175159662015",
                  "15347591 1 18410572873230285834",
                  "1577012 14 18186795899217093056",
                  "19301676 85 18124601881656863183",
                  "19315958 150 18410578348886398349",
                  "23191077 185 18189887613876133481",
                  "23576562 1 18334853966050254261",
                  "4073 2 18409732872158186208",
                  "4403749 210 18270116941634972900",
                  "44880568 143 18262522606216737124",
                  "4874694 18 18413103936397023112",
                  "50009960 94 18116138997426701354",
                  "5265222 85 18409727332119931021",
                  "57527295 17 18337656603845535867",
                  "6086070 43 17489582385387226345",
                  "6691757 9 16009024033880597272",
                  "6698420 124 18198073478245743065"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 82577, 10, -2 },
                  { 2774, 10, -2 },
                  { 623, 10, -2 },
                  { 182, 10, -2 },
                  { 2679, 10, -2 },
                  { 304, 10, -2 },
                  { -59, 10, -2 },
                  { -2134, 10, -2 },
                  { 787, 10, -2 },
                  { -722, 10, -2 },
                  { 144, 10, -2 },
                  { -201, 10, -2 },
                  { 151, 10, -2 },
                  { 452, 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 { 1754801, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4675, 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,
              61,
              39,
              35,
              62,
              60,
              46,
              10,
              17,
              5,
              16,
              19,
              50,
              55,
              54,
              9,
              51,
              53,
              8,
              30,
              40,
              13,
              41,
              36,
              52,
              18,
              34,
              57,
              63,
              58,
              37,
              33,
              42,
              44,
              45,
              23,
              47,
              11,
              21,
              27,
              29,
              31,
              24,
              48,
              56,
              28,
              43,
              22,
              12,
              4,
              59,
              14,
              6,
              15,
              3,
              7,
              32,
              38,
              26,
              20,
              2,
              49,
              25
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "41",
          "1 -0.18",
          "10 0.05",
          "18 0.18",
          "19 -0.14",
          "2 -0.08",
          "20 0.17",
          "21 0.44",
          "22 0.05",
          "23 0.08",
          "24 -0.15",
          "25 -0.24",
          "26 0.71",
          "27 -0.15",
          "29 -0.15",
          "3 -0.36",
          "30 0.08",
          "31 -0.15",
          "32 0.32",
          "33 -0.15",
          "34 -0.15",
          "35 0.18",
          "36 -0.14",
          "37 -0.15",
          "38 0.66",
          "39 0.14",
          "4 -0.36",
          "40 0.28",
          "41 0.28",
          "42 0.28",
          "5 -0.57",
          "58 0.37",
          "59 0.15",
          "6 -0.43",
          "60 0.15",
          "61 0.15",
          "64 0.15",
          "65 0.15",
          "66 0.15",
          "7 -0.57",
          "8 -0.57",
          "9 -0.49"
        }
      },
      {
        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 { 132, 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 {
          "11",
          "1 10 cation",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 7 acceptor",
          "1 9 donor",
          "5 10 25 27 28 29 rings",
          "5 2 8 19 20 21 rings",
          "6 11 12 13 14 15 16 rings",
          "6 22 23 24 30 31 35 rings",
          "6 27 28 33 34 36 37 rings"
        }
      }
    },
    count {
      heavy-atom 42,
      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 3
    }
  }
}