PC-Compounds ::= {
  {
    id {
      id cid 20895414
    },
    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
      },
      element {
        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,
        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,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        28,
        28,
        29,
        29,
        30,
        31,
        31,
        31,
        32,
        32,
        32
      },
      aid2 {
        10,
        27,
        6,
        7,
        10,
        9,
        12,
        13,
        27,
        46,
        8,
        33,
        34,
        12,
        17,
        15,
        35,
        36,
        10,
        11,
        13,
        14,
        18,
        19,
        16,
        37,
        24,
        25,
        20,
        21,
        22,
        38,
        23,
        39,
        21,
        40,
        26,
        41,
        42,
        43,
        23,
        44,
        45,
        28,
        47,
        29,
        48,
        49,
        50,
        51,
        31,
        30,
        52,
        30,
        53,
        54,
        32,
        55,
        56,
        57,
        58,
        59
      },
      order {
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -3854, 10, -4 },
              { 5167, 10, -3 },
              { -17172, 10, -4 },
              { 1484, 10, -4 },
              { 29103, 10, -4 },
              { -26793, 10, -4 },
              { -18586, 10, -4 },
              { -38684, 10, -4 },
              { 281, 10, -3 },
              { -6467, 10, -4 },
              { 13849, 10, -4 },
              { -9064, 10, -4 },
              { 26446, 10, -4 },
              { 11406, 10, -4 },
              { -34628, 10, -4 },
              { 21599, 10, -4 },
              { -29045, 10, -4 },
              { -10085, 10, -4 },
              { 36638, 10, -4 },
              { 19007, 10, -4 },
              { 34215, 10, -4 },
              { -29965, 10, -4 },
              { -20478, 10, -4 },
              { -33779, 10, -4 },
              { -31823, 10, -4 },
              { 14034, 10, -4 },
              { 41129, 10, -4 },
              { -30033, 10, -4 },
              { -28076, 10, -4 },
              { -27182, 10, -4 },
              { 39704, 10, -4 },
              { 5262, 10, -3 },
              { -29991, 10, -4 },
              { -21622, 10, -4 },
              { -44395, 10, -4 },
              { -45624, 10, -4 },
              { 1561, 10, -4 },
              { -36827, 10, -4 },
              { -2738, 10, -4 },
              { 46663, 10, -4 },
              { 28144, 10, -4 },
              { 11642, 10, -4 },
              { 42226, 10, -4 },
              { -38122, 10, -4 },
              { -21176, 10, -4 },
              { 21329, 10, -4 },
              { -35953, 10, -4 },
              { -32525, 10, -4 },
              { 21374, 10, -4 },
              { 12247, 10, -4 },
              { 4658, 10, -4 },
              { -29322, 10, -4 },
              { -2584, 10, -3 },
              { -24248, 10, -4 },
              { 36443, 10, -4 },
              { 31873, 10, -4 },
              { 56018, 10, -4 },
              { 51169, 10, -4 },
              { 6059, 10, -3 }
            },
            y {
              { -4599, 10, -4 },
              { 6686, 10, -4 },
              { 1251, 10, -3 },
              { 13622, 10, -4 },
              { 8981, 10, -4 },
              { 11974, 10, -4 },
              { 22374, 10, -4 },
              { 291, 10, -3 },
              { 4486, 10, -4 },
              { 3603, 10, -4 },
              { -5288, 10, -4 },
              { 22765, 10, -4 },
              { -2819, 10, -4 },
              { -17122, 10, -4 },
              { -11319, 10, -4 },
              { -26522, 10, -4 },
              { 31748, 10, -4 },
              { 32484, 10, -4 },
              { -12219, 10, -4 },
              { -39189, 10, -4 },
              { -24071, 10, -4 },
              { 41375, 10, -4 },
              { 41757, 10, -4 },
              { -20452, 10, -4 },
              { -15013, 10, -4 },
              { -50367, 10, -4 },
              { 12954, 10, -4 },
              { -33607, 10, -4 },
              { -28166, 10, -4 },
              { -37464, 10, -4 },
              { 26584, 10, -4 },
              { 31405, 10, -4 },
              { 21987, 10, -4 },
              { 7973, 10, -4 },
              { 6868, 10, -4 },
              { 3027, 10, -4 },
              { -19026, 10, -4 },
              { 31846, 10, -4 },
              { 32836, 10, -4 },
              { -11125, 10, -4 },
              { -42464, 10, -4 },
              { -3743, 10, -3 },
              { -31333, 10, -4 },
              { 48548, 10, -4 },
              { 49226, 10, -4 },
              { 1549, 10, -3 },
              { -17535, 10, -4 },
              { -7878, 10, -4 },
              { -52679, 10, -4 },
              { -59472, 10, -4 },
              { -47575, 10, -4 },
              { -40842, 10, -4 },
              { -31168, 10, -4 },
              { -47701, 10, -4 },
              { 33795, 10, -4 },
              { 25918, 10, -4 },
              { 24461, 10, -4 },
              { 41226, 10, -4 },
              { 32267, 10, -4 }
            },
            z {
              { -15326, 10, -4 },
              { -11927, 10, -4 },
              { -6743, 10, -4 },
              { 14406, 10, -4 },
              { -5672, 10, -4 },
              { -17689, 10, -4 },
              { 3397, 10, -4 },
              { -14599, 10, -4 },
              { 5331, 10, -4 },
              { -6607, 10, -4 },
              { 6753, 10, -4 },
              { 13642, 10, -4 },
              { 1331, 10, -4 },
              { 13696, 10, -4 },
              { -11639, 10, -4 },
              { 15219, 10, -4 },
              { 3408, 10, -4 },
              { 237, 10, -2 },
              { 2855, 10, -4 },
              { 22656, 10, -4 },
              { 9799, 10, -4 },
              { 13475, 10, -4 },
              { 23622, 10, -4 },
              { -22033, 10, -4 },
              { 1425, 10, -4 },
              { 13527, 10, -4 },
              { -11701, 10, -4 },
              { -19296, 10, -4 },
              { 4162, 10, -4 },
              { -6199, 10, -4 },
              { -18309, 10, -4 },
              { -24666, 10, -4 },
              { -20721, 10, -4 },
              { -26516, 10, -4 },
              { -6103, 10, -4 },
              { -23101, 10, -4 },
              { 1791, 10, -3 },
              { -415, 10, -3 },
              { 31713, 10, -4 },
              { -1013, 10, -4 },
              { 27772, 10, -4 },
              { 30595, 10, -4 },
              { 10912, 10, -4 },
              { 13391, 10, -4 },
              { 31471, 10, -4 },
              { -6479, 10, -4 },
              { -32267, 10, -4 },
              { 9585, 10, -4 },
              { 5734, 10, -4 },
              { 19331, 10, -4 },
              { 86, 10, -2 },
              { -27364, 10, -4 },
              { 14358, 10, -4 },
              { -4067, 10, -4 },
              { -10726, 10, -4 },
              { -25947, 10, -4 },
              { -32421, 10, -4 },
              { -2927, 10, -3 },
              { -17206, 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 "013ED6B600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 945037, 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 { 50776, 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 {
                  "10032420 55 17830997384441399015",
                  "10653451 467 17114380897371727296",
                  "10764073 3 11523232036466706596",
                  "10940486 97 18054226519298489190",
                  "11049842 53 17413596043177211590",
                  "11421498 54 18339082704095188462",
                  "11445158 3 17902238806123811365",
                  "114674 6 17545576308302541507",
                  "11513181 2 16694949715757037767",
                  "12156800 1 16457212302440063427",
                  "12160290 23 17346032252110308105",
                  "12293681 160 18120374517251006042",
                  "12553582 1 18200865275385456463",
                  "12788726 201 18272647918517528237",
                  "13911987 19 17826525653703095942",
                  "14251757 5 18272938228226454501",
                  "14400156 260 17414149102871671089",
                  "14787075 74 17978231887294970140",
                  "14932701 244 18057336182837129068",
                  "14932702 115 17034741053836860116",
                  "15484559 13 15893567861359285349",
                  "15775530 1 16680912774790100842",
                  "15815584 197 17408757384434941169",
                  "15842332 3 18266737978787988616",
                  "161222 619 17120003782820348240",
                  "19319366 153 18334861636360067443",
                  "20739085 24 17257661014982400786",
                  "23419403 2 15531133704554328117",
                  "23558518 356 18337121085616047338",
                  "238918 7 15746406016256157603",
                  "283562 15 18263938802672303528",
                  "3534868 343 18196625472729398855",
                  "392239 28 18054475176187303842",
                  "463206 1 18194940041510016919",
                  "50150288 127 18057067772765103513",
                  "5171179 24 16683173366571119834",
                  "57527358 35 15215512032337483578",
                  "86090 222 17399776694035024075"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 63186, 10, -2 },
                  { 846, 10, -2 },
                  { 675, 10, -2 },
                  { 255, 10, -2 },
                  { 73, 10, -1 },
                  { 167, 10, -2 },
                  { 12, 10, -2 },
                  { -235, 10, -2 },
                  { 543, 10, -2 },
                  { -17, 10, -1 },
                  { -322, 10, -2 },
                  { 3, 10, -1 },
                  { -96, 10, -2 },
                  { -684, 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 { 1370123, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3426, 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 {
              1,
              12,
              37,
              33,
              22,
              8,
              5,
              9,
              17,
              18,
              26,
              27,
              21,
              20,
              30,
              36,
              24,
              31,
              15,
              23,
              10,
              28,
              34,
              29,
              19,
              16,
              13,
              32,
              4,
              35,
              6,
              7,
              11,
              14,
              3,
              25,
              2
            }
          }
        }
      }
    },
    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 -0.57",
          "10 0.63",
          "11 0.09",
          "12 0.18",
          "13 0.12",
          "14 -0.15",
          "15 -0.14",
          "16 -0.14",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 0.14",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "27 0.57",
          "28 -0.15",
          "29 -0.15",
          "3 -0.48",
          "30 -0.15",
          "31 0.06",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.63",
          "40 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.37",
          "47 0.15",
          "48 0.15",
          "5 -0.55",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "6 0.3",
          "7 0.12",
          "8 0.14",
          "9 0.36"
        }
      },
      {
        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 { 8, 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 {
          "10",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 26 hydrophobe",
          "1 32 hydrophobe",
          "1 4 acceptor",
          "1 5 donor",
          "6 11 13 14 16 19 21 rings",
          "6 15 24 25 28 29 30 rings",
          "6 3 4 7 9 10 12 rings",
          "6 7 12 17 18 22 23 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      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
    }
  }
}