PC-Compounds ::= {
  {
    id {
      id cid 51723202
    },
    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,
        60,
        61
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        24,
        24,
        24,
        25,
        25,
        27,
        27,
        28,
        29,
        29,
        29
      },
      aid2 {
        11,
        52,
        14,
        55,
        23,
        27,
        28,
        26,
        28,
        8,
        11,
        12,
        18,
        9,
        15,
        30,
        10,
        17,
        31,
        13,
        14,
        32,
        16,
        23,
        14,
        33,
        34,
        19,
        21,
        22,
        35,
        16,
        36,
        37,
        38,
        39,
        20,
        40,
        41,
        42,
        43,
        44,
        20,
        25,
        45,
        46,
        24,
        47,
        48,
        49,
        50,
        51,
        27,
        26,
        53,
        54,
        26,
        56,
        57,
        58,
        29,
        59,
        60,
        61
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 8,
        top 11,
        bottom 12,
        below 18,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 7,
        top 15,
        bottom 9,
        below 30,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 8,
        top 10,
        bottom 17,
        below 31,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 9,
        top 13,
        bottom 14,
        below 32,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 1,
        top 7,
        bottom 16,
        below 23,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 10,
        top 19,
        bottom 21,
        below 22,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 2,
        top 12,
        bottom 10,
        below 35,
        parity counterclockwise,
        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,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61
        },
        conformers {
          {
            x {
              { 25272, 10, -4 },
              { -12447, 10, -4 },
              { 34034, 10, -4 },
              { 59074, 10, -4 },
              { -70326, 10, -4 },
              { 73171, 10, -4 },
              { 9529, 10, -4 },
              { 1018, 10, -4 },
              { -13945, 10, -4 },
              { -19715, 10, -4 },
              { 23543, 10, -4 },
              { 4055, 10, -4 },
              { -35367, 10, -4 },
              { -10973, 10, -4 },
              { 8827, 10, -4 },
              { 23613, 10, -4 },
              { -21375, 10, -4 },
              { 9485, 10, -4 },
              { -42054, 10, -4 },
              { -35016, 10, -4 },
              { -38875, 10, -4 },
              { -41296, 10, -4 },
              { 3504, 10, -3 },
              { -53785, 10, -4 },
              { -53047, 10, -4 },
              { -59805, 10, -4 },
              { 4781, 10, -3 },
              { 71294, 10, -4 },
              { 82259, 10, -4 },
              { 1567, 10, -4 },
              { -15334, 10, -4 },
              { -18544, 10, -4 },
              { 5242, 10, -4 },
              { 9789, 10, -4 },
              { -14379, 10, -4 },
              { 6622, 10, -4 },
              { 6553, 10, -4 },
              { 28197, 10, -4 },
              { 28804, 10, -4 },
              { -22549, 10, -4 },
              { -15408, 10, -4 },
              { 13413, 10, -4 },
              { -511, 10, -4 },
              { 15573, 10, -4 },
              { -33847, 10, -4 },
              { -40785, 10, -4 },
              { -33508, 10, -4 },
              { -35749, 10, -4 },
              { -38704, 10, -4 },
              { -52234, 10, -4 },
              { -37541, 10, -4 },
              { 25642, 10, -4 },
              { -59329, 10, -4 },
              { -55151, 10, -4 },
              { -7322, 10, -4 },
              { -57324, 10, -4 },
              { 47403, 10, -4 },
              { 48706, 10, -4 },
              { 81079, 10, -4 },
              { 91927, 10, -4 },
              { 82058, 10, -4 }
            },
            y {
              { -5295, 10, -4 },
              { 22713, 10, -4 },
              { 16987, 10, -4 },
              { 5593, 10, -4 },
              { -172, 10, -4 },
              { -1104, 10, -3 },
              { 19, 10, -2 },
              { -10826, 10, -4 },
              { -8989, 10, -4 },
              { 2481, 10, -4 },
              { -3872, 10, -4 },
              { 1257, 10, -3 },
              { 4538, 10, -4 },
              { 15425, 10, -4 },
              { -21482, 10, -4 },
              { -1784, 10, -3 },
              { -22395, 10, -4 },
              { 7072, 10, -4 },
              { -8885, 10, -4 },
              { -20992, 10, -4 },
              { 14344, 10, -4 },
              { 9961, 10, -4 },
              { 4735, 10, -4 },
              { 15032, 10, -4 },
              { -10327, 10, -4 },
              { 1375, 10, -4 },
              { -2497, 10, -4 },
              { 11, 10, -3 },
              { 9774, 10, -4 },
              { -13726, 10, -4 },
              { -6259, 10, -4 },
              { -1272, 10, -4 },
              { 9269, 10, -4 },
              { 21853, 10, -4 },
              { 22037, 10, -4 },
              { -31604, 10, -4 },
              { -21154, 10, -4 },
              { -25342, 10, -4 },
              { -18129, 10, -4 },
              { -27392, 10, -4 },
              { -29245, 10, -4 },
              { 17275, 10, -4 },
              { 7276, 10, -4 },
              { 877, 10, -4 },
              { -20034, 10, -4 },
              { -30182, 10, -4 },
              { 11382, 10, -4 },
              { 24535, 10, -4 },
              { 3533, 10, -4 },
              { 10518, 10, -4 },
              { 20014, 10, -4 },
              { 3557, 10, -4 },
              { 20094, 10, -4 },
              { 20783, 10, -4 },
              { 30933, 10, -4 },
              { -20074, 10, -4 },
              { -4962, 10, -4 },
              { -11598, 10, -4 },
              { 1888, 10, -3 },
              { 5266, 10, -4 },
              { 12076, 10, -4 }
            },
            z {
              { -18103, 10, -4 },
              { 3878, 10, -4 },
              { 707, 10, -4 },
              { 1321, 10, -4 },
              { 16595, 10, -4 },
              { 8962, 10, -4 },
              { -632, 10, -4 },
              { -2549, 10, -4 },
              { 502, 10, -4 },
              { -8425, 10, -4 },
              { -4035, 10, -4 },
              { -10355, 10, -4 },
              { -6268, 10, -4 },
              { -8231, 10, -4 },
              { 5111, 10, -4 },
              { 2599, 10, -4 },
              { -183, 10, -3 },
              { 14023, 10, -4 },
              { -3161, 10, -4 },
              { -8517, 10, -4 },
              { 5194, 10, -4 },
              { -19515, 10, -4 },
              { 263, 10, -4 },
              { 8407, 10, -4 },
              { 4411, 10, -4 },
              { 10416, 10, -4 },
              { 3975, 10, -4 },
              { 4285, 10, -4 },
              { 973, 10, -4 },
              { -13179, 10, -4 },
              { 11026, 10, -4 },
              { -1873, 10, -3 },
              { -20743, 10, -4 },
              { -9286, 10, -4 },
              { -16284, 10, -4 },
              { 1578, 10, -4 },
              { 15827, 10, -4 },
              { -3949, 10, -4 },
              { 12232, 10, -4 },
              { 7879, 10, -4 },
              { -7978, 10, -4 },
              { 14663, 10, -4 },
              { 18419, 10, -4 },
              { 20696, 10, -4 },
              { -19382, 10, -4 },
              { -6922, 10, -4 },
              { 14307, 10, -4 },
              { 2676, 10, -4 },
              { -2801, 10, -3 },
              { -19248, 10, -4 },
              { -21707, 10, -4 },
              { -22104, 10, -4 },
              { 439, 10, -4 },
              { 17635, 10, -4 },
              { 3045, 10, -4 },
              { 6504, 10, -4 },
              { 14637, 10, -4 },
              { -2044, 10, -4 },
              { 6899, 10, -4 },
              { 3389, 10, -4 },
              { -9709, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.04.04"
                },
                value sval "03153BC200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 988277, 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 { 55931, 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 18334579040053682888",
                  "10165383 225 18202567268193663139",
                  "10411042 1 17908418401312736839",
                  "106641 1 18335426781299817809",
                  "10906281 52 18262815046376342510",
                  "11135926 11 18339916039773469742",
                  "11315181 36 18411415141959747565",
                  "11524674 6 17203606012858286814",
                  "11578080 2 13685203906209501097",
                  "12166972 35 17167866378765145684",
                  "12236239 1 17313097541299526812",
                  "12788726 201 16988004869215738929",
                  "12838862 33 18339347601220881457",
                  "13140716 1 18263931114765395325",
                  "13224815 77 18261107448825452375",
                  "13533116 47 14333138451765514260",
                  "13668630 136 15140680276279182402",
                  "14251764 18 18410574006784783578",
                  "14849402 71 18337956822023070264",
                  "14856354 85 18412546552098693223",
                  "14955137 171 18114190777788794965",
                  "15021287 119 17530684320709517748",
                  "15131766 46 14762345025964519360",
                  "15183329 4 18334847321597819610",
                  "15510794 2 11891323242203212800",
                  "15788980 27 17095237016836360261",
                  "15849732 13 16950000336112632238",
                  "17349148 13 17312823766534695548",
                  "17980427 23 18261113019440136822",
                  "1813 80 17313114033900097501",
                  "20775438 99 11825529762944964809",
                  "21130935 74 18343578556461913354",
                  "21150785 3 9367344825400878257",
                  "21236236 1 18411132563097469910",
                  "21267235 1 18261111906421425847",
                  "21756936 100 17989204829136550381",
                  "23402539 116 18410002265423541942",
                  "23522609 53 18189641434940992916",
                  "23559900 14 18341037619138313216",
                  "23569943 247 15431980373501578768",
                  "23576562 1 12606818351111620545",
                  "3009799 131 11743839153322675130",
                  "3178227 256 18333454253023463400",
                  "335352 9 18410852191710875500",
                  "350125 39 18410008849840703280",
                  "392239 28 18341621425310363049",
                  "4093350 32 16988285279473667574",
                  "5104073 3 18339073921155814808",
                  "5758199 1 18409730673345966330",
                  "59682541 35 18260553358988656169",
                  "59755656 215 18412543189851697086",
                  "59755656 520 18411134757572927279",
                  "6009941 240 14189575260606211980",
                  "7226269 152 18343017783222935248"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 56159, 10, -2 },
                  { 1741, 10, -2 },
                  { 205, 10, -2 },
                  { 124, 10, -2 },
                  { 2355, 10, -2 },
                  { 42, 10, -2 },
                  { 18, 10, -2 },
                  { -229, 10, -2 },
                  { -552, 10, -2 },
                  { -102, 10, -2 },
                  { 4, 10, -2 },
                  { -125, 10, -2 },
                  { -21, 10, -2 },
                  { -38, 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 { 1201386, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3069, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              11,
              2,
              9,
              13,
              19,
              4,
              17,
              22,
              15,
              6,
              20,
              18,
              12,
              5,
              21,
              16,
              8,
              14,
              7,
              3,
              10
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "21",
          "1 -0.68",
          "11 0.34",
          "13 0.14",
          "14 0.28",
          "19 -0.28",
          "2 -0.68",
          "20 0.14",
          "23 0.45",
          "24 0.06",
          "25 -0.14",
          "26 0.49",
          "27 0.34",
          "28 0.66",
          "29 0.06",
          "3 -0.57",
          "4 -0.43",
          "5 -0.57",
          "52 0.4",
          "55 0.4",
          "56 0.15",
          "6 -0.57"
        }
      },
      {
        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 { 58, 10, -1 }
      },
      {
        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 {
          "11",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "5 7 8 11 15 16 rings",
          "6 13 19 21 24 25 26 rings",
          "6 7 8 9 10 12 14 rings",
          "6 9 10 13 17 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 7,
      atom-chiral-def 7,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 10
    }
  }
}