PC-Compounds ::= {
  {
    id {
      id cid 70504958
    },
    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,
        62,
        63
      },
      element {
        p,
        f,
        o,
        o,
        o,
        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,
        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,
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        7,
        8,
        9,
        10,
        12,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        30,
        30,
        31,
        31,
        32,
        32
      },
      aid2 {
        5,
        9,
        10,
        11,
        24,
        16,
        55,
        20,
        56,
        29,
        26,
        31,
        61,
        33,
        62,
        63,
        13,
        16,
        18,
        23,
        14,
        17,
        34,
        15,
        22,
        35,
        20,
        21,
        36,
        19,
        26,
        19,
        37,
        38,
        20,
        39,
        40,
        27,
        41,
        42,
        25,
        28,
        29,
        24,
        43,
        44,
        45,
        46,
        47,
        25,
        48,
        30,
        31,
        49,
        50,
        51,
        52,
        53,
        54,
        32,
        33,
        57,
        58,
        59,
        33,
        60
      },
      order {
        single,
        single,
        single,
        double,
        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,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 13,
        top 16,
        bottom 18,
        below 23,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 12,
        top 17,
        bottom 14,
        below 34,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 13,
        top 15,
        bottom 22,
        below 35,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 14,
        top 21,
        bottom 20,
        below 36,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 3,
        top 12,
        bottom 19,
        below 26,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 16,
        top 17,
        bottom 27,
        below 41,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 4,
        top 18,
        bottom 15,
        below 42,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 15,
        top 25,
        bottom 28,
        below 29,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 24,
        above 2,
        top 22,
        bottom 25,
        below 48,
        parity any,
        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,
          62,
          63
        },
        conformers {
          {
            x {
              { -34085, 10, -4 },
              { -19967, 10, -4 },
              { 35983, 10, -4 },
              { -143, 10, -4 },
              { -29169, 10, -4 },
              { 58636, 10, -4 },
              { 56808, 10, -4 },
              { -53652, 10, -4 },
              { -26672, 10, -4 },
              { -4955, 10, -3 },
              { -3172, 10, -3 },
              { 24004, 10, -4 },
              { 17393, 10, -4 },
              { 374, 10, -3 },
              { -6111, 10, -4 },
              { 37384, 10, -4 },
              { 28469, 10, -4 },
              { 14586, 10, -4 },
              { 4157, 10, -3 },
              { 194, 10, -4 },
              { -20802, 10, -4 },
              { -177, 10, -3 },
              { 26862, 10, -4 },
              { -15837, 10, -4 },
              { -24929, 10, -4 },
              { 4803, 10, -3 },
              { 48946, 10, -4 },
              { -21707, 10, -4 },
              { -30657, 10, -4 },
              { -35497, 10, -4 },
              { 44961, 10, -4 },
              { -41124, 10, -4 },
              { -44172, 10, -4 },
              { 15522, 10, -4 },
              { 4942, 10, -4 },
              { -6982, 10, -4 },
              { 28768, 10, -4 },
              { 26916, 10, -4 },
              { 13965, 10, -4 },
              { 18521, 10, -4 },
              { 48082, 10, -4 },
              { -5807, 10, -4 },
              { 4742, 10, -4 },
              { -1745, 10, -4 },
              { 34625, 10, -4 },
              { 18099, 10, -4 },
              { 30248, 10, -4 },
              { -15809, 10, -4 },
              { 58103, 10, -4 },
              { 51798, 10, -4 },
              { 42704, 10, -4 },
              { -20833, 10, -4 },
              { -13951, 10, -4 },
              { -31402, 10, -4 },
              { 4448, 10, -3 },
              { 3364, 10, -4 },
              { -37988, 10, -4 },
              { 4029, 10, -3 },
              { 38373, 10, -4 },
              { -48217, 10, -4 },
              { 5438, 10, -3 },
              { -27245, 10, -4 },
              { -54802, 10, -4 }
            },
            y {
              { 30426, 10, -4 },
              { -43122, 10, -4 },
              { 2762, 10, -4 },
              { 14153, 10, -4 },
              { 18018, 10, -4 },
              { 5172, 10, -4 },
              { 31162, 10, -4 },
              { -13907, 10, -4 },
              { 42878, 10, -4 },
              { 32532, 10, -4 },
              { 29533, 10, -4 },
              { 863, 10, -4 },
              { -12474, 10, -4 },
              { -14851, 10, -4 },
              { -3312, 10, -4 },
              { -45, 10, -3 },
              { -22806, 10, -4 },
              { 12189, 10, -4 },
              { -15277, 10, -4 },
              { 10753, 10, -4 },
              { -5649, 10, -4 },
              { -28629, 10, -4 },
              { 1918, 10, -4 },
              { -31017, 10, -4 },
              { -19789, 10, -4 },
              { 9146, 10, -4 },
              { -21791, 10, -4 },
              { -5558, 10, -4 },
              { 4878, 10, -4 },
              { -22326, 10, -4 },
              { 23856, 10, -4 },
              { 2238, 10, -4 },
              { -11517, 10, -4 },
              { -1223, 10, -3 },
              { -14864, 10, -4 },
              { -4004, 10, -4 },
              { -26193, 10, -4 },
              { -31651, 10, -4 },
              { 12391, 10, -4 },
              { 21901, 10, -4 },
              { -16175, 10, -4 },
              { 18269, 10, -4 },
              { -36604, 10, -4 },
              { -2971, 10, -3 },
              { -5038, 10, -4 },
              { -186, 10, -4 },
              { 11981, 10, -4 },
              { -31931, 10, -4 },
              { -16297, 10, -4 },
              { -32054, 10, -4 },
              { -22253, 10, -4 },
              { 4543, 10, -4 },
              { -11603, 10, -4 },
              { -9431, 10, -4 },
              { 1298, 10, -4 },
              { 23173, 10, -4 },
              { -32382, 10, -4 },
              { 27674, 10, -4 },
              { 25535, 10, -4 },
              { 968, 10, -3 },
              { 40572, 10, -4 },
              { 5176, 10, -3 },
              { 39488, 10, -4 }
            },
            z {
              { -2777, 10, -4 },
              { 1986, 10, -4 },
              { -18677, 10, -4 },
              { 17653, 10, -4 },
              { 6002, 10, -4 },
              { 4271, 10, -4 },
              { -4741, 10, -4 },
              { -17839, 10, -4 },
              { 4418, 10, -4 },
              { 1487, 10, -4 },
              { -17572, 10, -4 },
              { 2975, 10, -4 },
              { -1089, 10, -4 },
              { 5549, 10, -4 },
              { 1379, 10, -4 },
              { -4891, 10, -4 },
              { 977, 10, -4 },
              { -1559, 10, -4 },
              { -2557, 10, -4 },
              { 3877, 10, -4 },
              { 7013, 10, -4 },
              { 1555, 10, -4 },
              { 18212, 10, -4 },
              { 6788, 10, -4 },
              { 2444, 10, -4 },
              { -529, 10, -4 },
              { -14221, 10, -4 },
              { 22513, 10, -4 },
              { 1757, 10, -4 },
              { -543, 10, -3 },
              { -2367, 10, -4 },
              { -617, 10, -3 },
              { -10436, 10, -4 },
              { -11956, 10, -4 },
              { 16427, 10, -4 },
              { -96, 10, -2 },
              { 11401, 10, -4 },
              { -5293, 10, -4 },
              { -1251, 10, -3 },
              { 1591, 10, -4 },
              { 6235, 10, -4 },
              { -1348, 10, -4 },
              { 5332, 10, -4 },
              { -9377, 10, -4 },
              { 21547, 10, -4 },
              { 2437, 10, -3 },
              { 20887, 10, -4 },
              { 1769, 10, -3 },
              { -16624, 10, -4 },
              { -11666, 10, -4 },
              { -23206, 10, -4 },
              { 26647, 10, -4 },
              { 27294, 10, -4 },
              { 25911, 10, -4 },
              { -23163, 10, -4 },
              { 1858, 10, -3 },
              { -8644, 10, -4 },
              { 6742, 10, -4 },
              { -10908, 10, -4 },
              { -9554, 10, -4 },
              { -5062, 10, -4 },
              { 296, 10, -4 },
              { -3011, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0433D1FE00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 775613, 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 { 81343, 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 {
                  "10366900 7 17774725393249871594",
                  "10498660 4 18336549442490517658",
                  "10675989 125 17834395622811840241",
                  "10928967 22 12463304561436420180",
                  "1100329 8 17762333618000728827",
                  "11513181 2 18271250430337636870",
                  "11578080 2 17845917598363917865",
                  "12107183 9 18117830015848908058",
                  "12788726 201 18337940273344416643",
                  "13140716 1 17975141155582488811",
                  "13224815 77 18341621455396369162",
                  "13617811 41 18335689586164715733",
                  "14117953 113 17473819529057045838",
                  "14363568 33 16966061185447609835",
                  "14713325 29 18261684675519236875",
                  "14790565 3 18195253217724163961",
                  "15064986 266 18410867568094766819",
                  "15238133 3 15285625599924163206",
                  "15420108 30 15681122870350589376",
                  "16752209 62 18409726240322778763",
                  "18608769 82 18192432094415871051",
                  "19315092 285 13396643582280863774",
                  "19958102 18 18335978692686485927",
                  "20511986 3 17970048140945845114",
                  "20715895 44 18265612079002569304",
                  "21033648 144 18270129018803694446",
                  "21033648 29 18412259498012433608",
                  "21033650 10 18268169598846194268",
                  "221357 26 18272081708657861055",
                  "22393880 68 18270678654068256846",
                  "22907989 373 18188787131574555799",
                  "23559900 14 18125433369828644353",
                  "283562 15 18410005534268369195",
                  "335352 9 18194125114594044118",
                  "3380486 145 18047487900210302019",
                  "3493558 16 18189620625607971148",
                  "350125 39 18411700959681202993",
                  "460360 51 18335434452021873978",
                  "469060 322 17831322844204730778",
                  "508706 21 18409451383890644950",
                  "5283173 99 18412543189423993624",
                  "6036956 94 17972325280603159341",
                  "9709674 26 18342184375337799326",
                  "9981440 41 18333449811837603051"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 62288, 10, -2 },
                  { 1153, 10, -2 },
                  { 444, 10, -2 },
                  { 139, 10, -2 },
                  { 677, 10, -2 },
                  { 148, 10, -2 },
                  { 15, 10, -2 },
                  { 444, 10, -2 },
                  { -404, 10, -2 },
                  { -329, 10, -2 },
                  { -33, 10, -2 },
                  { -38, 10, -2 },
                  { -1, 10, -2 },
                  { 18, 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 { 1327792, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3506, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              2,
              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 {
          "29",
          "1 1.51",
          "10 -0.77",
          "11 -0.7",
          "16 0.34",
          "2 -0.34",
          "20 0.28",
          "21 0.28",
          "24 0.48",
          "25 -0.28",
          "26 0.45",
          "29 -0.06",
          "3 -0.68",
          "30 -0.14",
          "31 0.34",
          "32 -0.14",
          "33 0.54",
          "4 -0.68",
          "5 -0.35",
          "55 0.4",
          "56 0.4",
          "57 0.15",
          "6 -0.57",
          "60 0.15",
          "61 0.4",
          "62 0.5",
          "63 0.5",
          "7 -0.68",
          "8 -0.57",
          "9 -0.77"
        }
      },
      {
        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 {
          "16",
          "1 10 acceptor",
          "1 11 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 7 donor",
          "1 8 acceptor",
          "1 9 acceptor",
          "4 1 9 10 11 anion",
          "5 12 13 16 17 19 rings",
          "6 12 13 14 15 18 20 rings",
          "6 14 15 21 22 24 25 rings",
          "6 21 25 29 30 32 33 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 9,
      atom-chiral-def 7,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}