PC-Compounds ::= {
  {
    id {
      id cid 299006
    },
    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
      },
      element {
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21
      },
      aid2 {
        2,
        3,
        9,
        22,
        4,
        6,
        5,
        23,
        24,
        5,
        7,
        11,
        8,
        13,
        10,
        14,
        10,
        12,
        25,
        26,
        27,
        28,
        15,
        29,
        16,
        18,
        17,
        30,
        15,
        31,
        32,
        17,
        19,
        33,
        20,
        34,
        21,
        35,
        21,
        36,
        37
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 1,
        above 2,
        top 3,
        bottom 9,
        below 22,
        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
        },
        conformers {
          {
            x {
              { 21816, 10, -4 },
              { 12518, 10, -4 },
              { 3592, 10, -3 },
              { 19841, 10, -4 },
              { 3329, 10, -3 },
              { -1505, 10, -4 },
              { 14385, 10, -4 },
              { -7958, 10, -4 },
              { 21302, 10, -4 },
              { 332, 10, -4 },
              { 42291, 10, -4 },
              { -22355, 10, -4 },
              { -93, 10, -2 },
              { 23494, 10, -4 },
              { 37331, 10, -4 },
              { -29809, 10, -4 },
              { -23191, 10, -4 },
              { -29861, 10, -4 },
              { -43861, 10, -4 },
              { -43838, 10, -4 },
              { -50843, 10, -4 },
              { 19551, 10, -4 },
              { 43269, 10, -4 },
              { 3958, 10, -3 },
              { 28616, 10, -4 },
              { 1145, 10, -3 },
              { 23531, 10, -4 },
              { -4087, 10, -4 },
              { 52974, 10, -4 },
              { -4693, 10, -4 },
              { 1992, 10, -3 },
              { 44263, 10, -4 },
              { -28794, 10, -4 },
              { -24954, 10, -4 },
              { -49545, 10, -4 },
              { -49189, 10, -4 },
              { -61699, 10, -4 }
            },
            y {
              { 21337, 10, -4 },
              { 9342, 10, -4 },
              { 14906, 10, -4 },
              { -2243, 10, -4 },
              { 304, 10, -4 },
              { 8673, 10, -4 },
              { -14957, 10, -4 },
              { -4048, 10, -4 },
              { 29596, 10, -4 },
              { -15659, 10, -4 },
              { -10207, 10, -4 },
              { -4608, 10, -4 },
              { 20245, 10, -4 },
              { -25679, 10, -4 },
              { -23246, 10, -4 },
              { 7415, 10, -4 },
              { 19623, 10, -4 },
              { -16577, 10, -4 },
              { 7201, 10, -4 },
              { -16658, 10, -4 },
              { -4759, 10, -4 },
              { 27673, 10, -4 },
              { 18747, 10, -4 },
              { 16595, 10, -4 },
              { 37739, 10, -4 },
              { 34086, 10, -4 },
              { 23472, 10, -4 },
              { -25551, 10, -4 },
              { -8463, 10, -4 },
              { 3002, 10, -3 },
              { -35897, 10, -4 },
              { -31606, 10, -4 },
              { 28905, 10, -4 },
              { -26227, 10, -4 },
              { 16442, 10, -4 },
              { -26056, 10, -4 },
              { -4763, 10, -4 }
            },
            z {
              { 1773, 10, -4 },
              { 1321, 10, -4 },
              { 3566, 10, -4 },
              { 695, 10, -4 },
              { 1525, 10, -4 },
              { 1253, 10, -4 },
              { -523, 10, -4 },
              { 11, 10, -4 },
              { -11085, 10, -4 },
              { -943, 10, -4 },
              { 1009, 10, -4 },
              { -183, 10, -4 },
              { 2493, 10, -4 },
              { -1148, 10, -4 },
              { -406, 10, -4 },
              { 986, 10, -4 },
              { 234, 10, -3 },
              { -1468, 10, -4 },
              { 838, 10, -4 },
              { -1603, 10, -4 },
              { -452, 10, -4 },
              { 10427, 10, -4 },
              { -3579, 10, -4 },
              { 13758, 10, -4 },
              { -10693, 10, -4 },
              { -12641, 10, -4 },
              { -19898, 10, -4 },
              { -19, 10, -2 },
              { 1752, 10, -4 },
              { 3703, 10, -4 },
              { -2146, 10, -4 },
              { -841, 10, -4 },
              { 332, 10, -3 },
              { -2419, 10, -4 },
              { 1742, 10, -4 },
              { -2613, 10, -4 },
              { -55, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00048FFE00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 802845, 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 { 25622, 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 {
                  "10411042 1 18194682553957062546",
                  "10616163 171 18268431402846613991",
                  "10967382 1 18339360872084003864",
                  "11471102 20 18410570699607023270",
                  "11578080 2 17314776417686593518",
                  "11806522 49 18410012104845476530",
                  "11963148 33 17904195180912893867",
                  "12107183 9 17910119010417845873",
                  "12236239 1 17846499245053464443",
                  "12403259 226 18337103471591221356",
                  "13140716 1 18050558840391476466",
                  "13224815 77 18413390960012316969",
                  "138480 1 18410855481793610424",
                  "14178342 30 18268136557757809768",
                  "14223421 5 18410289194481210493",
                  "14341114 176 18412550885778684259",
                  "14790565 3 17833837444472333844",
                  "14866123 147 17046834045407244058",
                  "15042514 8 17762333618169449274",
                  "15196674 1 18412261740206485313",
                  "15230672 131 13723714989123652979",
                  "15442244 35 18340207366987873544",
                  "15536298 74 18342738520154154410",
                  "16945 1 18337118955237928106",
                  "17492 89 18411419509884205731",
                  "1813 80 17531249448074019565",
                  "18186145 218 17821721745804571779",
                  "18681886 176 18342172310879796266",
                  "19591789 44 16751291401445010371",
                  "200 152 18202841054846415843",
                  "20028762 73 18201430380912093495",
                  "20645477 70 18334853961079124131",
                  "20691752 17 17749392541918297144",
                  "21267235 1 18340495482000328651",
                  "21421861 104 18188203196015586835",
                  "21501502 16 18412269410691255769",
                  "221490 88 18408891753873032115",
                  "22182313 1 18263061263644948940",
                  "2255824 54 18335424603572134772",
                  "23366157 5 18114183055584737540",
                  "23463225 33 18411700993265494109",
                  "23558518 356 18336837394378222257",
                  "23559900 14 18411975849602565297",
                  "2748010 2 18267296526689737620",
                  "2871803 45 18408035208845747555",
                  "312423 11 18340784683886578729",
                  "335352 9 18267585698200558573",
                  "350125 39 18411703170845815056",
                  "394222 165 17535741133679018960",
                  "4214541 1 18340205185582350001",
                  "4409770 3 17106773939191463380",
                  "474 4 18115588286979111652",
                  "5104073 3 18412826876319490139",
                  "59755656 215 18411701023884081868",
                  "7364860 26 18413388743988709168",
                  "9709674 26 18335987544746061803",
                  "9981440 41 17759802941770945024"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 43217, 10, -2 },
                  { 882, 10, -2 },
                  { 3, 10, 0 },
                  { 7, 10, -1 },
                  { 578, 10, -2 },
                  { 47, 10, -2 },
                  { 6, 10, -2 },
                  { -253, 10, -2 },
                  { -7, 10, -2 },
                  { -201, 10, -2 },
                  { 38, 10, -2 },
                  { -14, 10, -2 },
                  { 19, 10, -2 },
                  { -35, 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 { 1004506, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2023, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            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 {
          "24",
          "1 0.14",
          "10 -0.15",
          "11 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.14",
          "20 -0.15",
          "21 -0.15",
          "28 0.15",
          "29 0.15",
          "3 0.14",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "5 -0.14"
        }
      },
      {
        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 { 4, 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 {
          "5",
          "5 1 2 3 4 5 rings",
          "6 12 16 18 19 20 21 rings",
          "6 2 4 6 7 8 10 rings",
          "6 4 5 7 11 14 15 rings",
          "6 6 8 12 13 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      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 1
    }
  }
}