PC-Compounds ::= {
  {
    id {
      id cid 60314118
    },
    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
      },
      element {
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        11,
        13,
        22,
        10,
        11,
        12,
        7,
        13,
        35,
        14,
        22,
        39,
        8,
        11,
        28,
        9,
        29,
        30,
        10,
        31,
        32,
        33,
        34,
        15,
        16,
        14,
        17,
        20,
        36,
        21,
        37,
        18,
        38,
        19,
        24,
        22,
        25,
        23,
        40,
        23,
        41,
        42,
        26,
        43,
        27,
        44,
        27,
        45,
        46
      },
      order {
        double,
        double,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 5,
        top 8,
        bottom 11,
        below 28,
        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
        },
        conformers {
          {
            x {
              { 19892, 10, -4 },
              { -11614, 10, -4 },
              { -32117, 10, -4 },
              { 36326, 10, -4 },
              { -262, 10, -4 },
              { -22443, 10, -4 },
              { 12904, 10, -4 },
              { 14965, 10, -4 },
              { 29126, 10, -4 },
              { 38839, 10, -4 },
              { 23208, 10, -4 },
              { 47461, 10, -4 },
              { -11414, 10, -4 },
              { -23588, 10, -4 },
              { 47086, 10, -4 },
              { 58572, 10, -4 },
              { -35381, 10, -4 },
              { -47516, 10, -4 },
              { -46594, 10, -4 },
              { 57824, 10, -4 },
              { 69311, 10, -4 },
              { -3323, 10, -3 },
              { 68936, 10, -4 },
              { -6008, 10, -3 },
              { -58093, 10, -4 },
              { -71556, 10, -4 },
              { -70561, 10, -4 },
              { 13748, 10, -4 },
              { 7844, 10, -4 },
              { 13168, 10, -4 },
              { 30841, 10, -4 },
              { 30785, 10, -4 },
              { 38254, 10, -4 },
              { 48904, 10, -4 },
              { -1325, 10, -4 },
              { 38926, 10, -4 },
              { 59211, 10, -4 },
              { -36361, 10, -4 },
              { -13225, 10, -4 },
              { 57594, 10, -4 },
              { 77944, 10, -4 },
              { 77304, 10, -4 },
              { -61081, 10, -4 },
              { -57543, 10, -4 },
              { -81293, 10, -4 },
              { -79527, 10, -4 }
            },
            y {
              { -9355, 10, -4 },
              { 21689, 10, -4 },
              { -28124, 10, -4 },
              { 6206, 10, -4 },
              { 7776, 10, -4 },
              { -8243, 10, -4 },
              { 13474, 10, -4 },
              { 24775, 10, -4 },
              { 29914, 10, -4 },
              { 18696, 10, -4 },
              { 2207, 10, -4 },
              { -2867, 10, -4 },
              { 12372, 10, -4 },
              { 4957, 10, -4 },
              { -1255, 10, -3 },
              { -193, 10, -3 },
              { 1125, 10, -3 },
              { 3734, 10, -4 },
              { -9798, 10, -4 },
              { -21298, 10, -4 },
              { -10678, 10, -4 },
              { -16323, 10, -4 },
              { -20361, 10, -4 },
              { 9863, 10, -4 },
              { -17093, 10, -4 },
              { 2569, 10, -4 },
              { -10862, 10, -4 },
              { 17424, 10, -4 },
              { 3289, 10, -3 },
              { 21324, 10, -4 },
              { 33547, 10, -4 },
              { 38357, 10, -4 },
              { 16321, 10, -4 },
              { 22384, 10, -4 },
              { 476, 10, -4 },
              { -13298, 10, -4 },
              { 5259, 10, -4 },
              { 21696, 10, -4 },
              { -12496, 10, -4 },
              { -28757, 10, -4 },
              { -999, 10, -3 },
              { -27161, 10, -4 },
              { 20321, 10, -4 },
              { -27561, 10, -4 },
              { 7371, 10, -4 },
              { -16484, 10, -4 }
            },
            z {
              { 375, 10, -3 },
              { 15434, 10, -4 },
              { -5934, 10, -4 },
              { -232, 10, -3 },
              { 559, 10, -4 },
              { 551, 10, -4 },
              { 2082, 10, -4 },
              { -7825, 10, -4 },
              { -6465, 10, -4 },
              { -9703, 10, -4 },
              { 971, 10, -4 },
              { -607, 10, -4 },
              { 7371, 10, -4 },
              { 4103, 10, -4 },
              { 9426, 10, -4 },
              { -8984, 10, -4 },
              { 4679, 10, -4 },
              { 1387, 10, -4 },
              { -2281, 10, -4 },
              { 11082, 10, -4 },
              { -733, 10, -3 },
              { -2765, 10, -4 },
              { 2703, 10, -4 },
              { 1843, 10, -4 },
              { -5448, 10, -4 },
              { -1322, 10, -4 },
              { -4955, 10, -4 },
              { 12292, 10, -4 },
              { -5915, 10, -4 },
              { -1809, 10, -3 },
              { 3742, 10, -4 },
              { -13245, 10, -4 },
              { -20398, 10, -4 },
              { -7418, 10, -4 },
              { -642, 10, -3 },
              { 16541, 10, -4 },
              { -17093, 10, -4 },
              { 743, 10, -3 },
              { 596, 10, -4 },
              { 18973, 10, -4 },
              { -13885, 10, -4 },
              { 4002, 10, -4 },
              { 4649, 10, -4 },
              { -83, 10, -2 },
              { -955, 10, -4 },
              { -7406, 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 "0398520600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 866982, 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 { 45703, 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 12751233710014257942",
                  "10299344 5 18407761421644296903",
                  "10622 236 18056182812029201111",
                  "10693767 8 18187922833989689914",
                  "11524674 6 16988840584089818807",
                  "11719270 70 17988926656394053366",
                  "12107183 9 18338521816100960161",
                  "12166972 35 18408604768548615796",
                  "12236239 1 18412546517644132249",
                  "12592606 108 18411134749600073911",
                  "13248334 5 18263926708794452116",
                  "13533116 47 18410856598801488784",
                  "14068700 675 18413107238731469600",
                  "14117953 113 18342458106292972335",
                  "14251752 14 18408600336595507845",
                  "14347332 77 18334573508067746916",
                  "15001296 14 18261384615617766594",
                  "15021287 119 18113912528796922617",
                  "15183329 4 18333730208803583551",
                  "15188451 53 18059853939888656568",
                  "15420108 30 17691130335680853904",
                  "15728490 51 18343016714809708736",
                  "17857418 61 18412827988383676992",
                  "18222031 100 18335421240987457456",
                  "18681886 176 18342453759938854344",
                  "20028762 73 18343302544382883998",
                  "21267235 1 18411142450523440627",
                  "21585483 132 18267004202394737135",
                  "21781055 127 17416710006610714889",
                  "221357 26 17894347765900524132",
                  "22224240 67 13110957617527204668",
                  "22956985 138 17555185653656918806",
                  "23198884 109 16443347555339036721",
                  "23522609 53 18120407343571109252",
                  "23559900 14 18271800298074225937",
                  "23569943 247 17822564989555674379",
                  "23622692 118 18410857638030684384",
                  "249057 3 18407760343649476391",
                  "29717793 49 18341336660109083116",
                  "3004659 81 18409448102561757784",
                  "335352 9 18410294713566979191",
                  "3383291 50 18131913780496063719",
                  "4073 2 17970633110990702576",
                  "4098825 35 17894627020326232949",
                  "439807 62 18337956809353946091",
                  "46194498 28 16950565514990492004",
                  "5085150 59 17846778512058789767",
                  "5104073 3 18130795602338364041",
                  "5372103 7 15069490266574271686",
                  "559249 180 18341611504173025751",
                  "59682541 52 17821727243114680556",
                  "59755656 215 18201723920609739302",
                  "6138700 20 18341894083014626551",
                  "6438161 24 18409722976068239530",
                  "96874 4 18411131416420615466",
                  "999808 66 18040727987032769075"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 5231, 10, -1 },
                  { 2072, 10, -2 },
                  { 275, 10, -2 },
                  { 96, 10, -2 },
                  { 295, 10, -2 },
                  { 51, 10, -2 },
                  { -1, 10, -1 },
                  { -1167, 10, -2 },
                  { 242, 10, -2 },
                  { -189, 10, -2 },
                  { 22, 10, -2 },
                  { -56, 10, -2 },
                  { 1, 10, -1 },
                  { -215, 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 { 1147834, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2782, 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,
              18,
              55,
              37,
              28,
              17,
              50,
              45,
              49,
              46,
              51,
              20,
              4,
              9,
              52,
              23,
              32,
              19,
              24,
              39,
              43,
              30,
              35,
              48,
              25,
              54,
              14,
              15,
              40,
              44,
              42,
              21,
              3,
              38,
              27,
              7,
              31,
              16,
              26,
              8,
              29,
              34,
              36,
              2,
              47,
              12,
              11,
              10,
              33,
              41,
              22,
              13,
              5,
              6,
              53
            }
          }
        }
      }
    },
    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 -0.57",
          "10 0.3",
          "11 0.57",
          "12 0.12",
          "13 0.62",
          "14 0.12",
          "15 -0.15",
          "16 -0.15",
          "17 -0.18",
          "18 0.03",
          "19 0.09",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 0.54",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "3 -0.57",
          "35 0.37",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.37",
          "4 -0.48",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "5 -0.73",
          "6 -0.54",
          "7 0.36"
        }
      },
      {
        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 { 5, 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 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 5 donor",
          "1 6 donor",
          "6 12 15 16 20 21 23 rings",
          "6 18 19 24 25 26 27 rings",
          "6 4 7 8 9 10 11 rings",
          "6 6 14 17 18 19 22 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 16
    }
  }
}