PC-Compounds ::= {
  {
    id {
      id cid 51254802
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24,
        24
      },
      aid2 {
        11,
        20,
        14,
        17,
        14,
        18,
        24,
        7,
        8,
        10,
        8,
        9,
        9,
        12,
        11,
        13,
        14,
        25,
        26,
        27,
        28,
        15,
        29,
        16,
        30,
        16,
        31,
        32,
        18,
        19,
        21,
        22,
        33,
        34,
        35,
        36,
        23,
        37,
        23,
        38,
        39,
        40,
        41,
        42
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -13535, 10, -4 },
              { 17005, 10, -4 },
              { 5442, 10, -4 },
              { 30229, 10, -4 },
              { -17708, 10, -4 },
              { -30493, 10, -4 },
              { -28841, 10, -4 },
              { -19162, 10, -4 },
              { -36668, 10, -4 },
              { -6464, 10, -4 },
              { -891, 10, -3 },
              { -32621, 10, -4 },
              { -49032, 10, -4 },
              { 5656, 10, -4 },
              { -44957, 10, -4 },
              { -53033, 10, -4 },
              { 28884, 10, -4 },
              { 35369, 10, -4 },
              { 34248, 10, -4 },
              { 1213, 10, -4 },
              { 47219, 10, -4 },
              { 46099, 10, -4 },
              { 52585, 10, -4 },
              { 37475, 10, -4 },
              { -4127, 10, -4 },
              { -93, 10, -2 },
              { -7724, 10, -4 },
              { 914, 10, -4 },
              { -26399, 10, -4 },
              { -55378, 10, -4 },
              { -48313, 10, -4 },
              { -62569, 10, -4 },
              { 29246, 10, -4 },
              { 2264, 10, -4 },
              { 10136, 10, -4 },
              { 306, 10, -4 },
              { 52796, 10, -4 },
              { 50275, 10, -4 },
              { 61812, 10, -4 },
              { 37857, 10, -4 },
              { 47423, 10, -4 },
              { 3196, 10, -3 }
            },
            y {
              { 36667, 10, -4 },
              { -4686, 10, -4 },
              { -1224, 10, -3 },
              { 13899, 10, -4 },
              { 385, 10, -4 },
              { 12795, 10, -4 },
              { -7217, 10, -4 },
              { 12241, 10, -4 },
              { 747, 10, -4 },
              { -3485, 10, -4 },
              { 22866, 10, -4 },
              { -19986, 10, -4 },
              { -4159, 10, -4 },
              { -7451, 10, -4 },
              { -24711, 10, -4 },
              { -16955, 10, -4 },
              { -7983, 10, -4 },
              { 1383, 10, -4 },
              { -20767, 10, -4 },
              { 46829, 10, -4 },
              { -2035, 10, -4 },
              { -24186, 10, -4 },
              { -14821, 10, -4 },
              { 22869, 10, -4 },
              { 5005, 10, -4 },
              { -1189, 10, -3 },
              { 26963, 10, -4 },
              { 19163, 10, -4 },
              { -26077, 10, -4 },
              { 179, 10, -3 },
              { -34614, 10, -4 },
              { -209, 10, -2 },
              { -28108, 10, -4 },
              { 49676, 10, -4 },
              { 41415, 10, -4 },
              { 55931, 10, -4 },
              { 4713, 10, -4 },
              { -3414, 10, -3 },
              { -17495, 10, -4 },
              { 19295, 10, -4 },
              { 25036, 10, -4 },
              { 32329, 10, -4 }
            },
            z {
              { -9562, 10, -4 },
              { -12408, 10, -4 },
              { 6461, 10, -4 },
              { 3783, 10, -4 },
              { -469, 10, -3 },
              { 8596, 10, -4 },
              { -2181, 10, -4 },
              { 1961, 10, -4 },
              { 6133, 10, -4 },
              { -12911, 10, -4 },
              { 1434, 10, -4 },
              { -6344, 10, -4 },
              { 10659, 10, -4 },
              { -4799, 10, -4 },
              { -1743, 10, -4 },
              { 6608, 10, -4 },
              { -5841, 10, -4 },
              { 2207, 10, -4 },
              { -7373, 10, -4 },
              { -7224, 10, -4 },
              { 8723, 10, -4 },
              { -857, 10, -4 },
              { 719, 10, -3 },
              { 12177, 10, -4 },
              { -19426, 10, -4 },
              { -19302, 10, -4 },
              { 11533, 10, -4 },
              { -1574, 10, -4 },
              { -12797, 10, -4 },
              { 17149, 10, -4 },
              { -4722, 10, -4 },
              { 10022, 10, -4 },
              { -1363, 10, -3 },
              { 3278, 10, -4 },
              { -10478, 10, -4 },
              { -13211, 10, -4 },
              { 15124, 10, -4 },
              { -2051, 10, -4 },
              { 12259, 10, -4 },
              { 22524, 10, -4 },
              { 8137, 10, -4 },
              { 12287, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "030E161200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 651321, 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 { 35629, 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 {
                  "10319926 262 18124021344324093874",
                  "10366900 7 18260558822561810570",
                  "11045515 52 18186800288172477149",
                  "11578080 2 17895746418080195869",
                  "11595378 159 18263066761155465914",
                  "12166972 35 17458067092158503774",
                  "12403259 226 18340485573995729288",
                  "12403814 3 17917703591765561303",
                  "12422481 6 18201165377540326177",
                  "12633257 1 18059304162098759377",
                  "13140716 1 18342742875335706865",
                  "13583140 156 18198894825809768942",
                  "14341114 176 18272937098565646554",
                  "14787075 74 18115029739340613148",
                  "14849402 71 18270395135705426736",
                  "15927050 60 17331409077909203004",
                  "17349148 13 17385448708488543258",
                  "17492 89 18340767040420032638",
                  "17980427 23 17846787313032022757",
                  "1813 80 18187929529606015261",
                  "18222031 100 17167864179246127934",
                  "200 152 16732703843992764927",
                  "20600515 1 18200330831319954349",
                  "20645477 70 13551194355844322922",
                  "21065199 12 18271241617344488286",
                  "21792934 111 18413110546630961707",
                  "23366157 5 17901960956468477917",
                  "23402539 116 18412260632158216271",
                  "23559900 14 18271524187110669406",
                  "2838139 119 12893411434613034987",
                  "3187 122 18334847307969788388",
                  "392239 28 18412549824953762019",
                  "4409770 3 18044371622417193005",
                  "508706 21 18123178009888276564",
                  "5104073 3 18272377485743818635",
                  "90316 7 18337966579982402045",
                  "960060 61 12179841706389085826"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 47019, 10, -2 },
                  { 1147, 10, -2 },
                  { 415, 10, -2 },
                  { 112, 10, -2 },
                  { 232, 10, -2 },
                  { 57, 10, -1 },
                  { -2, 10, -2 },
                  { -887, 10, -2 },
                  { 378, 10, -2 },
                  { -4, 10, -1 },
                  { -103, 10, -2 },
                  { 8, 10, -2 },
                  { 17, 10, -2 },
                  { 77, 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 { 99795, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2661, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              56,
              30,
              36,
              28,
              61,
              13,
              27,
              50,
              37,
              19,
              41,
              45,
              8,
              48,
              47,
              12,
              62,
              6,
              40,
              44,
              53,
              60,
              18,
              11,
              4,
              59,
              9,
              26,
              38,
              29,
              2,
              23,
              57,
              32,
              5,
              16,
              25,
              35,
              7,
              43,
              55,
              39,
              21,
              54,
              15,
              42,
              20,
              33,
              31,
              17,
              52,
              14,
              3,
              34,
              46,
              22,
              24,
              58,
              51,
              10,
              49
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "32",
          "1 -0.46",
          "10 0.32",
          "11 0.41",
          "12 -0.15",
          "13 -0.15",
          "14 0.66",
          "15 -0.15",
          "16 -0.15",
          "17 0.08",
          "18 0.08",
          "19 -0.15",
          "2 -0.23",
          "20 0.23",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.28",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.36",
          "5 0.05",
          "6 -0.57",
          "7 -0.15",
          "8 0.01",
          "9 0.23"
        }
      },
      {
        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 {
          "7",
          "1 20 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 5 6 8 cation",
          "5 5 6 7 8 9 rings",
          "6 17 18 19 21 22 23 rings",
          "6 7 9 12 13 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      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 1
    }
  }
}