PC-Compounds ::= {
  {
    id {
      id cid 51116281
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        15,
        15,
        16,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        25,
        25,
        25
      },
      aid2 {
        14,
        17,
        18,
        17,
        24,
        8,
        14,
        15,
        14,
        16,
        31,
        19,
        24,
        37,
        10,
        11,
        12,
        13,
        17,
        12,
        26,
        13,
        27,
        28,
        29,
        16,
        30,
        32,
        20,
        21,
        22,
        23,
        22,
        33,
        23,
        34,
        35,
        36,
        25,
        38,
        39,
        40
      },
      order {
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 63773, 10, -4 },
              { -9433, 10, -4 },
              { -797, 10, -3 },
              { -72107, 10, -4 },
              { 5337, 10, -3 },
              { 75837, 10, -4 },
              { -64851, 10, -4 },
              { 39274, 10, -4 },
              { 11758, 10, -4 },
              { 34379, 10, -4 },
              { 30412, 10, -4 },
              { 20621, 10, -4 },
              { 16653, 10, -4 },
              { 6384, 10, -3 },
              { 59651, 10, -4 },
              { 72887, 10, -4 },
              { -2585, 10, -4 },
              { -23307, 10, -4 },
              { -51004, 10, -4 },
              { -31131, 10, -4 },
              { -2933, 10, -3 },
              { -44979, 10, -4 },
              { -43179, 10, -4 },
              { -74263, 10, -4 },
              { -88315, 10, -4 },
              { 40856, 10, -4 },
              { 33896, 10, -4 },
              { 16969, 10, -4 },
              { 9992, 10, -4 },
              { 54186, 10, -4 },
              { 85187, 10, -4 },
              { 80603, 10, -4 },
              { -2648, 10, -3 },
              { -23285, 10, -4 },
              { -50364, 10, -4 },
              { -47738, 10, -4 },
              { -6848, 10, -3 },
              { -95407, 10, -4 },
              { -89202, 10, -4 },
              { -90714, 10, -4 }
            },
            y {
              { -22683, 10, -4 },
              { 1578, 10, -4 },
              { -9658, 10, -4 },
              { 14782, 10, -4 },
              { 3878, 10, -4 },
              { 1449, 10, -4 },
              { -4578, 10, -4 },
              { 1931, 10, -4 },
              { -1853, 10, -4 },
              { -9249, 10, -4 },
              { 11219, 10, -4 },
              { -1114, 10, -3 },
              { 9327, 10, -4 },
              { -6078, 10, -4 },
              { 16289, 10, -4 },
              { 14762, 10, -4 },
              { -3834, 10, -4 },
              { 33, 10, -4 },
              { -3043, 10, -4 },
              { 981, 10, -3 },
              { -1128, 10, -3 },
              { 8271, 10, -4 },
              { -12818, 10, -4 },
              { 4093, 10, -4 },
              { -1209, 10, -4 },
              { -16371, 10, -4 },
              { 19945, 10, -4 },
              { -19843, 10, -4 },
              { 16777, 10, -4 },
              { 25578, 10, -4 },
              { -2344, 10, -4 },
              { 22239, 10, -4 },
              { 18642, 10, -4 },
              { -18924, 10, -4 },
              { 16255, 10, -4 },
              { -21685, 10, -4 },
              { -13091, 10, -4 },
              { 5922, 10, -4 },
              { -10736, 10, -4 },
              { -2663, 10, -4 }
            },
            z {
              { 199, 10, -3 },
              { 5845, 10, -4 },
              { -14532, 10, -4 },
              { -8072, 10, -4 },
              { 271, 10, -4 },
              { 2144, 10, -4 },
              { 3262, 10, -4 },
              { -105, 10, -3 },
              { -3648, 10, -4 },
              { -7806, 10, -4 },
              { 4405, 10, -4 },
              { -9105, 10, -4 },
              { 3105, 10, -4 },
              { 1179, 10, -4 },
              { 1113, 10, -4 },
              { 2123, 10, -4 },
              { -5013, 10, -4 },
              { 5197, 10, -4 },
              { 3909, 10, -4 },
              { -951, 10, -4 },
              { 10701, 10, -4 },
              { -1594, 10, -4 },
              { 10057, 10, -4 },
              { -2455, 10, -4 },
              { -1076, 10, -4 },
              { -12773, 10, -4 },
              { 9857, 10, -4 },
              { -14498, 10, -4 },
              { 7378, 10, -4 },
              { 687, 10, -4 },
              { 3002, 10, -4 },
              { 285, 10, -3 },
              { -5245, 10, -4 },
              { 15506, 10, -4 },
              { -6504, 10, -4 },
              { 14389, 10, -4 },
              { 7502, 10, -4 },
              { -5368, 10, -4 },
              { -6372, 10, -4 },
              { 9495, 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 "030BF8F900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 106711, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 40597, 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 {
                  "10 15 18411134775643866024",
                  "10299344 5 11241971481908694201",
                  "11315181 36 18272093816476357489",
                  "11719270 70 18130787837364949222",
                  "12236239 1 15482680048347675819",
                  "12838862 33 17846203467424292656",
                  "13533116 47 17968087578189908843",
                  "13885169 127 18260266326683089933",
                  "13914758 101 18040997306734806881",
                  "14123256 10 16128657453329195525",
                  "14251764 18 18202567267486768329",
                  "14251764 46 18410856563945332392",
                  "15131766 46 17974291229554203204",
                  "15142383 8 18408322194671667972",
                  "15183329 4 18260548892206753176",
                  "15301273 46 17821727221560742270",
                  "15419008 47 18040990744067789293",
                  "15461852 350 18202002170524336127",
                  "15510794 2 18113340816993790082",
                  "15840311 113 18411420653147139316",
                  "15849732 13 18411419526968519292",
                  "16120349 18 18411416245803616620",
                  "17093844 174 17821730555378400393",
                  "18335252 98 18201723977240697599",
                  "19489759 90 18040437698355456745",
                  "20157964 124 18272091578698357566",
                  "21095086 128 10231755583208241061",
                  "21150785 3 14549020987339853396",
                  "21267235 1 18342462501131244334",
                  "21792934 111 18272078389159831568",
                  "22224240 67 17240481424812909042",
                  "23035841 295 13551191104010507417",
                  "23559900 14 18334856173245946137",
                  "249057 3 17095526223065303599",
                  "335352 9 17846785122704034676",
                  "34797466 226 11167938065924195258",
                  "4073 2 17967820508892140050",
                  "4325135 7 17203609294239284181",
                  "4340502 62 18040150735064994490",
                  "5758199 1 15841557366451570215",
                  "59755656 520 18334006224903943007",
                  "67123 10 18411981382237763223",
                  "8209 1 18412826893483560121"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 48579, 10, -2 },
                  { 2515, 10, -2 },
                  { 158, 10, -2 },
                  { 91, 10, -2 },
                  { 1473, 10, -2 },
                  { 24, 10, -2 },
                  { -6, 10, -2 },
                  { -292, 10, -2 },
                  { 63, 10, -2 },
                  { -219, 10, -2 },
                  { 7, 10, -2 },
                  { 37, 10, -2 },
                  { 19, 10, -2 },
                  { 103, 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 { 1041357, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 268, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              94,
              98,
              33,
              4,
              92,
              68,
              60,
              2,
              80,
              41,
              90,
              17,
              88,
              59,
              43,
              36,
              83,
              26,
              79,
              11,
              57,
              101,
              53,
              18,
              89,
              37,
              50,
              99,
              32,
              56,
              10,
              39,
              46,
              81,
              9,
              52,
              48,
              58,
              8,
              54,
              67,
              85,
              107,
              71,
              95,
              76,
              104,
              77,
              42,
              63,
              27,
              15,
              21,
              74,
              20,
              70,
              31,
              66,
              78,
              93,
              7,
              75,
              23,
              108,
              65,
              97,
              106,
              62,
              3,
              64,
              45,
              96,
              38,
              82,
              34,
              61,
              6,
              35,
              72,
              102,
              25,
              69,
              5,
              47,
              73,
              19,
              29,
              100,
              91,
              105,
              22,
              44,
              86,
              51,
              49,
              40,
              103,
              28,
              12,
              14,
              87,
              16,
              84,
              24,
              13,
              55,
              30
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "37",
          "1 -0.38",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 0.5",
          "15 -0.04",
          "16 -0.04",
          "17 0.63",
          "18 0.08",
          "19 0.12",
          "2 -0.23",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.57",
          "25 0.06",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.37",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.37",
          "4 -0.57",
          "5 -0.29",
          "6 -0.54",
          "7 -0.55",
          "8 0.12",
          "9 0.09"
        }
      },
      {
        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 { 6, 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 1 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 donor",
          "1 7 donor",
          "5 5 6 14 15 16 rings",
          "6 18 19 20 21 22 23 rings",
          "6 8 9 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      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 6
    }
  }
}