PC-Compounds ::= {
  {
    id {
      id cid 46931204
    },
    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
      },
      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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        27,
        28,
        29,
        29,
        29
      },
      aid2 {
        2,
        3,
        5,
        13,
        12,
        8,
        10,
        12,
        16,
        37,
        14,
        26,
        9,
        12,
        30,
        11,
        31,
        32,
        11,
        33,
        34,
        35,
        36,
        14,
        15,
        17,
        18,
        38,
        20,
        21,
        19,
        22,
        19,
        39,
        40,
        23,
        27,
        24,
        41,
        28,
        42,
        25,
        43,
        25,
        44,
        29,
        28,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52
      },
      order {
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 5,
        top 9,
        bottom 12,
        below 30,
        parity clockwise,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 1673, 10, -3 },
              { 5512, 10, -4 },
              { 24471, 10, -4 },
              { -13509, 10, -4 },
              { 11764, 10, -4 },
              { -18168, 10, -4 },
              { 9969, 10, -4 },
              { -8, 10, -4 },
              { 3711, 10, -4 },
              { 22284, 10, -4 },
              { 14521, 10, -4 },
              { -11275, 10, -4 },
              { 2791, 10, -3 },
              { 23172, 10, -4 },
              { 41539, 10, -4 },
              { -29378, 10, -4 },
              { 32568, 10, -4 },
              { 50737, 10, -4 },
              { 46278, 10, -4 },
              { -35287, 10, -4 },
              { -34538, 10, -4 },
              { 27804, 10, -4 },
              { -46356, 10, -4 },
              { -45605, 10, -4 },
              { -51515, 10, -4 },
              { 5783, 10, -4 },
              { -29979, 10, -4 },
              { 14205, 10, -4 },
              { -63341, 10, -4 },
              { -2275, 10, -4 },
              { -4697, 10, -4 },
              { 798, 10, -3 },
              { 2769, 10, -3 },
              { 2933, 10, -3 },
              { 10073, 10, -4 },
              { 20821, 10, -4 },
              { -1479, 10, -3 },
              { 45292, 10, -4 },
              { 61339, 10, -4 },
              { 53563, 10, -4 },
              { -3055, 10, -3 },
              { 34671, 10, -4 },
              { -50987, 10, -4 },
              { -49527, 10, -4 },
              { -4947, 10, -4 },
              { -19877, 10, -4 },
              { -29873, 10, -4 },
              { -36176, 10, -4 },
              { 1035, 10, -3 },
              { -60086, 10, -4 },
              { -70145, 10, -4 },
              { -69088, 10, -4 }
            },
            y {
              { 10739, 10, -4 },
              { 3898, 10, -4 },
              { 20431, 10, -4 },
              { 18524, 10, -4 },
              { 1768, 10, -3 },
              { 1216, 10, -3 },
              { -14254, 10, -4 },
              { 26799, 10, -4 },
              { 38554, 10, -4 },
              { 23778, 10, -4 },
              { 32965, 10, -4 },
              { 18738, 10, -4 },
              { -1614, 10, -4 },
              { -12776, 10, -4 },
              { 238, 10, -4 },
              { 3633, 10, -4 },
              { -22302, 10, -4 },
              { -9182, 10, -4 },
              { -2044, 10, -3 },
              { -2249, 10, -4 },
              { 1168, 10, -4 },
              { -33542, 10, -4 },
              { -10596, 10, -4 },
              { -7178, 10, -4 },
              { -13061, 10, -4 },
              { -25244, 10, -4 },
              { 223, 10, -4 },
              { -35091, 10, -4 },
              { -21998, 10, -4 },
              { 30446, 10, -4 },
              { 42761, 10, -4 },
              { 46603, 10, -4 },
              { 16154, 10, -4 },
              { 29592, 10, -4 },
              { 27233, 10, -4 },
              { 40781, 10, -4 },
              { 13502, 10, -4 },
              { 894, 10, -3 },
              { -7778, 10, -4 },
              { -27753, 10, -4 },
              { 5306, 10, -4 },
              { -41152, 10, -4 },
              { -15228, 10, -4 },
              { -9049, 10, -4 },
              { -25906, 10, -4 },
              { -3861, 10, -4 },
              { 10936, 10, -4 },
              { -4578, 10, -4 },
              { -43716, 10, -4 },
              { -32412, 10, -4 },
              { -21136, 10, -4 },
              { -19371, 10, -4 }
            },
            z {
              { 13291, 10, -4 },
              { 19449, 10, -4 },
              { 20822, 10, -4 },
              { -18826, 10, -4 },
              { -1419, 10, -4 },
              { 3343, 10, -4 },
              { -1634, 10, -4 },
              { -1224, 10, -4 },
              { -10193, 10, -4 },
              { -10008, 10, -4 },
              { -19292, 10, -4 },
              { -6766, 10, -4 },
              { 7392, 10, -4 },
              { 552, 10, -4 },
              { 9836, 10, -4 },
              { 1985, 10, -4 },
              { -3916, 10, -4 },
              { 5405, 10, -4 },
              { -1462, 10, -4 },
              { 13167, 10, -4 },
              { -10739, 10, -4 },
              { -108, 10, -2 },
              { 11626, 10, -4 },
              { -12279, 10, -4 },
              { -1096, 10, -4 },
              { -8319, 10, -4 },
              { 26916, 10, -4 },
              { -13068, 10, -4 },
              { -2743, 10, -4 },
              { 8851, 10, -4 },
              { -15792, 10, -4 },
              { -4077, 10, -4 },
              { -15674, 10, -4 },
              { -3969, 10, -4 },
              { -27507, 10, -4 },
              { -23632, 10, -4 },
              { 12833, 10, -4 },
              { 15134, 10, -4 },
              { 7274, 10, -4 },
              { -489, 10, -3 },
              { -19887, 10, -4 },
              { -14435, 10, -4 },
              { 20308, 10, -4 },
              { -22242, 10, -4 },
              { -9793, 10, -4 },
              { 27913, 10, -4 },
              { 29181, 10, -4 },
              { 34572, 10, -4 },
              { -18373, 10, -4 },
              { -3614, 10, -4 },
              { 5797, 10, -4 },
              { -1169, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "02CC1D0400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 769951, 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 { 45725, 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 {
                  "10076449 9 18131356281282960478",
                  "10675989 125 16611649035282442639",
                  "11477941 20 17395339782770937958",
                  "11488393 25 17969520353641983668",
                  "11828532 37 17241336914249436659",
                  "12035758 1 17986645200580035394",
                  "12156800 1 13249785104119609030",
                  "12363563 72 18113904831713608417",
                  "12623949 98 17846225406006978222",
                  "133893 2 17460910442255746349",
                  "13402501 40 18410569565709816011",
                  "13544653 18 18270684156021258544",
                  "13583140 156 16988267691023311113",
                  "14863182 85 18268424809966287008",
                  "15324884 4 18049123810288058464",
                  "17138139 8 17123944398397894279",
                  "17357779 13 18336255752341649365",
                  "17492 54 17969522535748835516",
                  "1813 80 18335996272029617961",
                  "19315092 285 17417234542297610027",
                  "1979834 28 18340762766789728273",
                  "20600515 1 17458923551571064141",
                  "20645477 70 18042399313157387389",
                  "20775530 9 18125448505288490734",
                  "21315764 371 17629200695865445179",
                  "23557571 272 18044093445616363796",
                  "23559900 14 16733546143246011485",
                  "3737641 26 17916030049332751398",
                  "4280585 95 18114455674180596026",
                  "437795 70 18118942730264466933",
                  "44802255 64 15437122011874443340",
                  "46194498 28 18114176501617605557",
                  "463206 1 18128811035901830447",
                  "469060 322 18265626389854568490",
                  "5309563 4 18410007724005182655",
                  "57527293 21 18045789983958308688",
                  "6287921 2 18271812345193538983",
                  "6669772 16 17901686074335522188"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 5681, 10, -1 },
                  { 1042, 10, -2 },
                  { 437, 10, -2 },
                  { 189, 10, -2 },
                  { 1076, 10, -2 },
                  { 107, 10, -2 },
                  { -69, 10, -2 },
                  { -863, 10, -2 },
                  { -129, 10, -2 },
                  { -32, 10, -1 },
                  { 275, 10, -2 },
                  { 53, 10, -2 },
                  { 71, 10, -2 },
                  { 52, 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 { 1227953, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3127, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              13,
              98,
              139,
              148,
              20,
              16,
              7,
              137,
              47,
              130,
              53,
              83,
              128,
              30,
              40,
              6,
              29,
              106,
              62,
              111,
              140,
              68,
              142,
              112,
              136,
              89,
              88,
              86,
              99,
              71,
              24,
              34,
              107,
              33,
              116,
              104,
              82,
              41,
              113,
              122,
              103,
              72,
              123,
              26,
              19,
              43,
              21,
              134,
              135,
              55,
              81,
              76,
              141,
              108,
              75,
              126,
              46,
              133,
              100,
              105,
              117,
              90,
              36,
              119,
              94,
              66,
              114,
              42,
              50,
              11,
              15,
              45,
              64,
              96,
              95,
              51,
              61,
              85,
              144,
              60,
              138,
              35,
              25,
              129,
              9,
              118,
              27,
              101,
              4,
              28,
              67,
              12,
              91,
              77,
              58,
              32,
              74,
              131,
              80,
              147,
              5,
              23,
              65,
              78,
              59,
              39,
              92,
              44,
              97,
              102,
              127,
              54,
              49,
              18,
              69,
              87,
              125,
              63,
              146,
              124,
              56,
              132,
              31,
              37,
              48,
              17,
              121,
              70,
              84,
              115,
              10,
              73,
              14,
              143,
              120,
              38,
              79,
              2,
              57,
              22,
              110,
              52,
              8,
              93,
              109,
              145,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "36",
          "1 1.45",
          "10 0.36",
          "12 0.57",
          "13 -0.01",
          "14 0.31",
          "15 -0.15",
          "16 0.12",
          "18 -0.15",
          "19 -0.15",
          "2 -0.65",
          "20 -0.14",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.14",
          "26 0.16",
          "27 0.14",
          "28 -0.15",
          "29 0.14",
          "3 -0.65",
          "37 0.37",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "49 0.15",
          "5 -0.85",
          "6 -0.55",
          "7 -0.62",
          "8 0.42"
        }
      },
      {
        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 {
          "9",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "5 5 8 9 10 11 rings",
          "6 13 14 15 17 18 19 rings",
          "6 16 20 21 23 24 25 rings",
          "6 7 14 17 22 26 28 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}