PC-Compounds ::= {
  {
    id {
      id cid 11590750
    },
    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
      },
      element {
        f,
        f,
        f,
        f,
        f,
        f,
        n,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        16,
        16,
        17,
        18,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        24,
        26,
        26,
        27,
        27,
        28,
        29,
        30,
        30,
        32,
        32,
        33
      },
      aid2 {
        25,
        25,
        25,
        31,
        31,
        31,
        12,
        15,
        38,
        15,
        29,
        17,
        29,
        23,
        33,
        12,
        13,
        34,
        35,
        36,
        37,
        16,
        21,
        15,
        17,
        20,
        24,
        25,
        19,
        19,
        22,
        23,
        39,
        22,
        40,
        27,
        41,
        42,
        26,
        28,
        43,
        30,
        31,
        28,
        44,
        45,
        46,
        32,
        47,
        33,
        48,
        49
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 6231, 10, -3 },
              { 67224, 10, -4 },
              { 51487, 10, -4 },
              { -43753, 10, -4 },
              { -26629, 10, -4 },
              { -33126, 10, -4 },
              { 19959, 10, -4 },
              { 12327, 10, -4 },
              { -10714, 10, -4 },
              { -50409, 10, -4 },
              { 42642, 10, -4 },
              { 33683, 10, -4 },
              { 39821, 10, -4 },
              { -3338, 10, -4 },
              { 9348, 10, -4 },
              { 46539, 10, -4 },
              { -13344, 10, -4 },
              { -29101, 10, -4 },
              { -2617, 10, -3 },
              { -6204, 10, -4 },
              { 30398, 10, -4 },
              { -19109, 10, -4 },
              { -42556, 10, -4 },
              { 43777, 10, -4 },
              { 56704, 10, -4 },
              { -46741, 10, -4 },
              { 27634, 10, -4 },
              { 34324, 10, -4 },
              { 1977, 10, -4 },
              { -59855, 10, -4 },
              { -3776, 10, -3 },
              { -68252, 10, -4 },
              { -63091, 10, -4 },
              { 41206, 10, -4 },
              { 5314, 10, -3 },
              { 35119, 10, -4 },
              { 36605, 10, -4 },
              { 17664, 10, -4 },
              { -34067, 10, -4 },
              { 1364, 10, -4 },
              { 25167, 10, -4 },
              { -21199, 10, -4 },
              { 48869, 10, -4 },
              { 20283, 10, -4 },
              { 32172, 10, -4 },
              { 4032, 10, -4 },
              { -63722, 10, -4 },
              { -7851, 10, -3 },
              { -6923, 10, -3 }
            },
            y {
              { -12131, 10, -4 },
              { -149, 10, -4 },
              { 633, 10, -3 },
              { -26423, 10, -4 },
              { -22305, 10, -4 },
              { -755, 10, -3 },
              { 16043, 10, -4 },
              { 31605, 10, -4 },
              { 31686, 10, -4 },
              { 5883, 10, -4 },
              { 8194, 10, -4 },
              { 18149, 10, -4 },
              { -6166, 10, -4 },
              { 15649, 10, -4 },
              { 2128, 10, -3 },
              { -12144, 10, -4 },
              { 21367, 10, -4 },
              { 5274, 10, -4 },
              { 15998, 10, -4 },
              { 4864, 10, -4 },
              { -13168, 10, -4 },
              { -301, 10, -4 },
              { -25, 10, -4 },
              { -25428, 10, -4 },
              { -469, 10, -3 },
              { -10248, 10, -4 },
              { -2645, 10, -3 },
              { -3258, 10, -3 },
              { 36244, 10, -4 },
              { -14701, 10, -4 },
              { -16519, 10, -4 },
              { -8875, 10, -4 },
              { 129, 10, -3 },
              { 9367, 10, -4 },
              { 10807, 10, -4 },
              { 17265, 10, -4 },
              { 28329, 10, -4 },
              { 13634, 10, -4 },
              { 20304, 10, -4 },
              { 236, 10, -4 },
              { -856, 10, -3 },
              { -8653, 10, -4 },
              { -30398, 10, -4 },
              { -32023, 10, -4 },
              { -42923, 10, -4 },
              { 44557, 10, -4 },
              { -22687, 10, -4 },
              { -12184, 10, -4 },
              { 6162, 10, -4 }
            },
            z {
              { 18095, 10, -4 },
              { 697, 10, -4 },
              { 14232, 10, -4 },
              { 20604, 10, -4 },
              { 7945, 10, -4 },
              { 22538, 10, -4 },
              { -10059, 10, -4 },
              { 5853, 10, -4 },
              { 12909, 10, -4 },
              { -14397, 10, -4 },
              { -14147, 10, -4 },
              { -6791, 10, -4 },
              { -10451, 10, -4 },
              { -3325, 10, -4 },
              { -2256, 10, -4 },
              { 105, 10, -4 },
              { 4701, 10, -4 },
              { -4568, 10, -4 },
              { 3907, 10, -4 },
              { -11872, 10, -4 },
              { -17842, 10, -4 },
              { -12468, 10, -4 },
              { -5121, 10, -4 },
              { 3346, 10, -4 },
              { 8116, 10, -4 },
              { 3233, 10, -4 },
              { -146, 10, -2 },
              { -4006, 10, -4 },
              { 13039, 10, -4 },
              { 1988, 10, -4 },
              { 13351, 10, -4 },
              { -744, 10, -3 },
              { -15319, 10, -4 },
              { -24984, 10, -4 },
              { -12554, 10, -4 },
              { 4014, 10, -4 },
              { -9621, 10, -4 },
              { -19642, 10, -4 },
              { 10062, 10, -4 },
              { -18131, 10, -4 },
              { -2617, 10, -3 },
              { -19106, 10, -4 },
              { 11556, 10, -4 },
              { -20333, 10, -4 },
              { -1485, 10, -4 },
              { 19673, 10, -4 },
              { 8256, 10, -4 },
              { -8589, 10, -4 },
              { -22822, 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 "00B0DC5E00000005"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 977306, 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 { 40769, 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 {
                  "11595378 159 15410623536040379915",
                  "11796584 16 17894907451525579217",
                  "12373685 5 16081084914338795288",
                  "12516196 113 18272087193225401623",
                  "12596602 18 15985105206205798647",
                  "13636023 51 17896314895118566972",
                  "13782708 43 18189054364814655403",
                  "14251751 18 17894349999051253266",
                  "14840074 17 17704067408709833630",
                  "14910302 57 17531236292710576229",
                  "15183329 4 17095234813766154645",
                  "15510800 12 18336274474157418270",
                  "15927050 60 17551788549162961124",
                  "17492 89 18055354635360951414",
                  "17857418 61 18408323280570328853",
                  "18335252 114 8358270223848570648",
                  "19319366 153 18196941187179475420",
                  "1979834 28 17918278640821515766",
                  "20567600 70 18410571820699047458",
                  "21315759 227 18334018293608550774",
                  "21315764 119 16226040072556192695",
                  "21703447 108 18201716284232110248",
                  "21716022 299 16445569582155071376",
                  "23559900 14 18042401499527895245",
                  "23572383 38 18336264556977503742",
                  "25269216 80 15720256026971638235",
                  "3004659 81 18040718069594098860",
                  "3383291 50 18410572907927887907",
                  "339767 52 18335135376047689826",
                  "345986 75 17560810922130795281",
                  "3729539 64 18409166606854249395",
                  "392239 28 17916846020573447776",
                  "394071 54 17632296817319193288",
                  "439807 62 17603874450489653755",
                  "463206 1 18270677700501251294",
                  "5104073 3 17987520299427817570",
                  "6004065 56 18272361014802830831",
                  "613672 6 18413113848464137198",
                  "6695519 79 17253463564645453169"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 61556, 10, -2 },
                  { 1614, 10, -2 },
                  { 37, 10, -1 },
                  { 171, 10, -2 },
                  { 216, 10, -2 },
                  { 119, 10, -2 },
                  { -35, 10, -2 },
                  { -1002, 10, -2 },
                  { -57, 10, -2 },
                  { -173, 10, -2 },
                  { -121, 10, -2 },
                  { 33, 10, -2 },
                  { -42, 10, -2 },
                  { 93, 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 { 1369359, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3282, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              5,
              30,
              27,
              40,
              15,
              23,
              37,
              28,
              33,
              7,
              25,
              21,
              18,
              3,
              42,
              31,
              24,
              29,
              1,
              17,
              22,
              8,
              26,
              19,
              38,
              2,
              12,
              39,
              6,
              34,
              41,
              16,
              20,
              32,
              4,
              11,
              10,
              36,
              14,
              9,
              35,
              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 {
          "43",
          "1 -0.34",
          "10 -0.62",
          "11 0.14",
          "12 0.37",
          "13 -0.14",
          "15 0.41",
          "16 -0.14",
          "17 0.31",
          "19 -0.15",
          "2 -0.34",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 0.31",
          "24 -0.15",
          "25 1.16",
          "26 -0.14",
          "27 -0.15",
          "28 -0.15",
          "29 0.47",
          "3 -0.34",
          "30 -0.15",
          "31 1.16",
          "32 -0.15",
          "33 0.16",
          "38 0.4",
          "39 0.15",
          "4 -0.34",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.34",
          "6 -0.34",
          "7 -0.87",
          "8 -0.62",
          "9 -0.62"
        }
      },
      {
        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 { 7, 10, 0 }
      },
      {
        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 {
          "8",
          "1 10 acceptor",
          "1 7 donor",
          "3 7 8 15 cation",
          "3 8 9 29 cation",
          "6 10 23 26 30 32 33 rings",
          "6 13 16 21 24 27 28 rings",
          "6 14 17 18 19 20 22 rings",
          "6 8 9 14 15 17 29 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      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
    }
  }
}