PC-Compounds ::= {
  {
    id {
      id cid 10895017
    },
    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,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        30,
        30,
        30
      },
      aid2 {
        13,
        20,
        15,
        27,
        17,
        50,
        22,
        51,
        28,
        30,
        29,
        58,
        10,
        16,
        23,
        9,
        10,
        13,
        14,
        11,
        15,
        31,
        12,
        32,
        16,
        17,
        22,
        15,
        19,
        33,
        18,
        34,
        20,
        21,
        35,
        36,
        37,
        38,
        18,
        39,
        40,
        41,
        21,
        24,
        42,
        43,
        25,
        44,
        45,
        26,
        46,
        47,
        28,
        48,
        29,
        49,
        52,
        53,
        54,
        55,
        56,
        57,
        29,
        59,
        60,
        61
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 9,
        top 10,
        bottom 13,
        below 14,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 8,
        top 11,
        bottom 15,
        below 31,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 7,
        top 8,
        bottom 12,
        below 32,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 9,
        top 17,
        bottom 16,
        below 22,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 10,
        top 19,
        bottom 15,
        below 33,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 1,
        top 18,
        bottom 8,
        below 34,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 8,
        top 21,
        bottom 20,
        below 35,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 2,
        top 12,
        bottom 9,
        below 36,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 3,
        top 11,
        bottom 18,
        below 39,
        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,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61
        },
        conformers {
          {
            x {
              { -10113, 10, -4 },
              { -6057, 10, -4 },
              { -49394, 10, -4 },
              { -35892, 10, -4 },
              { 53627, 10, -4 },
              { 5426, 10, -3 },
              { -16868, 10, -4 },
              { -7848, 10, -4 },
              { -13282, 10, -4 },
              { -4793, 10, -4 },
              { -27386, 10, -4 },
              { 4369, 10, -4 },
              { -17229, 10, -4 },
              { 5088, 10, -4 },
              { -1998, 10, -4 },
              { -25388, 10, -4 },
              { -3682, 10, -3 },
              { -31033, 10, -4 },
              { 17897, 10, -4 },
              { 3715, 10, -4 },
              { 18153, 10, -4 },
              { -3434, 10, -3 },
              { -13963, 10, -4 },
              { 29835, 10, -4 },
              { 30467, 10, -4 },
              { -2674, 10, -3 },
              { 4882, 10, -4 },
              { 42042, 10, -4 },
              { 42359, 10, -4 },
              { 52449, 10, -4 },
              { -1419, 10, -3 },
              { 623, 10, -4 },
              { 5411, 10, -4 },
              { -18536, 10, -4 },
              { 4591, 10, -4 },
              { 513, 10, -3 },
              { -21239, 10, -4 },
              { -35281, 10, -4 },
              { -38952, 10, -4 },
              { -37487, 10, -4 },
              { -31101, 10, -4 },
              { 6445, 10, -4 },
              { 9775, 10, -4 },
              { -28648, 10, -4 },
              { -44184, 10, -4 },
              { -8003, 10, -4 },
              { -8142, 10, -4 },
              { 28948, 10, -4 },
              { 30805, 10, -4 },
              { -54612, 10, -4 },
              { -4037, 10, -3 },
              { -32215, 10, -4 },
              { -33396, 10, -4 },
              { -2428, 10, -3 },
              { 727, 10, -3 },
              { 179, 10, -3 },
              { 13716, 10, -4 },
              { 61428, 10, -4 },
              { 47666, 10, -4 },
              { 47481, 10, -4 },
              { 62614, 10, -4 }
            },
            y {
              { -3153, 10, -3 },
              { 24218, 10, -4 },
              { -3986, 10, -4 },
              { 7287, 10, -4 },
              { 10036, 10, -4 },
              { -16331, 10, -4 },
              { 4681, 10, -4 },
              { -10346, 10, -4 },
              { 242, 10, -4 },
              { -1098, 10, -4 },
              { 4827, 10, -4 },
              { 9179, 10, -4 },
              { -22172, 10, -4 },
              { -18111, 10, -4 },
              { 10881, 10, -4 },
              { 12266, 10, -4 },
              { -7649, 10, -4 },
              { -18749, 10, -4 },
              { 2574, 10, -4 },
              { -30566, 10, -4 },
              { -10821, 10, -4 },
              { 14319, 10, -4 },
              { 12304, 10, -4 },
              { 9532, 10, -4 },
              { -17061, 10, -4 },
              { 16151, 10, -4 },
              { 33309, 10, -4 },
              { 3167, 10, -4 },
              { -10082, 10, -4 },
              { 23531, 10, -4 },
              { -3844, 10, -4 },
              { -6639, 10, -4 },
              { 18314, 10, -4 },
              { -26952, 10, -4 },
              { -21147, 10, -4 },
              { 8408, 10, -4 },
              { 22272, 10, -4 },
              { 13897, 10, -4 },
              { -122, 10, -2 },
              { -27621, 10, -4 },
              { -16111, 10, -4 },
              { -39705, 10, -4 },
              { -30003, 10, -4 },
              { 23415, 10, -4 },
              { 17491, 10, -4 },
              { 6137, 10, -4 },
              { 21349, 10, -4 },
              { 1983, 10, -3 },
              { -27368, 10, -4 },
              { 423, 10, -4 },
              { 13211, 10, -4 },
              { 24126, 10, -4 },
              { 7549, 10, -4 },
              { 19933, 10, -4 },
              { 35783, 10, -4 },
              { 42606, 10, -4 },
              { 29545, 10, -4 },
              { -10053, 10, -4 },
              { 24139, 10, -4 },
              { 29827, 10, -4 },
              { 27432, 10, -4 }
            },
            z {
              { 7447, 10, -4 },
              { -13508, 10, -4 },
              { 1224, 10, -4 },
              { -28467, 10, -4 },
              { 2878, 10, -4 },
              { -5795, 10, -4 },
              { 16285, 10, -4 },
              { -2022, 10, -4 },
              { -1182, 10, -3 },
              { 10167, 10, -4 },
              { -6401, 10, -4 },
              { 2821, 10, -4 },
              { -584, 10, -4 },
              { -5668, 10, -4 },
              { -11281, 10, -4 },
              { 7095, 10, -4 },
              { -4455, 10, -4 },
              { 4385, 10, -4 },
              { 936, 10, -4 },
              { 3368, 10, -4 },
              { -3434, 10, -4 },
              { -16424, 10, -4 },
              { 28385, 10, -4 },
              { 3019, 10, -4 },
              { -5702, 10, -4 },
              { 3565, 10, -3 },
              { -12686, 10, -4 },
              { 806, 10, -4 },
              { -3552, 10, -4 },
              { 7332, 10, -4 },
              { -21951, 10, -4 },
              { 1795, 10, -3 },
              { 8699, 10, -4 },
              { -10422, 10, -4 },
              { -16218, 10, -4 },
              { -19281, 10, -4 },
              { 5409, 10, -4 },
              { 11512, 10, -4 },
              { -14214, 10, -4 },
              { 3934, 10, -4 },
              { 15016, 10, -4 },
              { -2014, 10, -4 },
              { 12475, 10, -4 },
              { -18389, 10, -4 },
              { -12828, 10, -4 },
              { 35223, 10, -4 },
              { 26285, 10, -4 },
              { 6297, 10, -4 },
              { -9146, 10, -4 },
              { -5684, 10, -4 },
              { -34743, 10, -4 },
              { 30531, 10, -4 },
              { 36962, 10, -4 },
              { 45635, 10, -4 },
              { -2319, 10, -4 },
              { -17558, 10, -4 },
              { -17941, 10, -4 },
              { -3824, 10, -4 },
              { 17168, 10, -4 },
              { -127, 10, -4 },
              { 8505, 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 "00A63EA900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1401123, 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 { 72714, 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 {
                  "10498660 4 18260822675150179086",
                  "10863032 1 18042111073475238719",
                  "10948715 1 17896025569051966719",
                  "11112241 14 16770683338085415088",
                  "11315181 36 18202846544342426658",
                  "12035758 1 18187930629001267409",
                  "12236239 1 17846779598637438085",
                  "12403259 415 18334573525426431686",
                  "12592029 89 18113613452437299091",
                  "12633257 1 18270409265830968418",
                  "12969540 114 18042384890055425092",
                  "13140716 1 18335701572648539314",
                  "13224815 77 18412263930850874286",
                  "14142880 1 18341618087914947985",
                  "14787075 74 18059852913259785875",
                  "14790565 3 18263924332669904157",
                  "15840311 113 17986973872915561681",
                  "16945 1 17902220123126343167",
                  "17349148 13 18202279178513785066",
                  "17980427 23 17917163753126618393",
                  "200 152 17703782613528418830",
                  "20691752 17 18120681074694709710",
                  "21033648 144 18413106169832557052",
                  "21033648 29 18113333090189290892",
                  "21033650 10 16806167636071822756",
                  "22182313 1 18407759252728056278",
                  "23419403 2 17914034650460280659",
                  "23559900 14 18411975837704509662",
                  "2748010 2 18408604772711454750",
                  "3380486 145 18187937217186193660",
                  "350125 39 18263364866377226741",
                  "4340502 62 18054817030299200809",
                  "469060 322 17822869683141436763",
                  "5104073 3 18411419518943100378",
                  "9981440 41 17751632156972969834"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 57719, 10, -2 },
                  { 857, 10, -2 },
                  { 31, 10, -1 },
                  { 208, 10, -2 },
                  { 966, 10, -2 },
                  { 45, 10, -2 },
                  { -114, 10, -2 },
                  { -11, 10, -1 },
                  { 37, 10, -2 },
                  { 64, 10, -2 },
                  { -11, 10, -2 },
                  { -287, 10, -2 },
                  { -179, 10, -2 },
                  { 27, 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 { 1288613, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3046, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.07.16"
            },
            value ivec {
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "30",
          "1 -0.56",
          "10 0.27",
          "12 0.14",
          "13 0.28",
          "14 0.14",
          "15 0.28",
          "16 0.27",
          "17 0.28",
          "19 -0.14",
          "2 -0.56",
          "20 0.28",
          "21 -0.14",
          "22 0.28",
          "23 0.27",
          "24 -0.15",
          "25 -0.15",
          "27 0.28",
          "28 0.08",
          "29 0.08",
          "3 -0.68",
          "30 0.28",
          "4 -0.68",
          "48 0.15",
          "49 0.15",
          "5 -0.36",
          "50 0.4",
          "51 0.4",
          "58 0.45",
          "6 -0.53",
          "7 -0.81"
        }
      },
      {
        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 { 54, 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 {
          "14",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 6 donor",
          "1 7 cation",
          "5 1 8 13 14 20 rings",
          "6 19 21 24 25 28 29 rings",
          "6 8 9 11 13 17 18 rings",
          "8 7 8 9 10 11 12 15 16 rings",
          "8 8 9 10 12 14 15 19 21 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 9,
      atom-chiral-def 8,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 9
    }
  }
}