PC-Compounds ::= {
  {
    id {
      id cid 70452405
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        17,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        23,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        31
      },
      aid2 {
        21,
        22,
        10,
        44,
        18,
        22,
        29,
        48,
        30,
        49,
        30,
        12,
        13,
        18,
        16,
        24,
        11,
        20,
        22,
        15,
        17,
        16,
        17,
        14,
        32,
        33,
        16,
        19,
        18,
        21,
        34,
        23,
        25,
        26,
        35,
        36,
        37,
        38,
        24,
        27,
        28,
        30,
        39,
        40,
        41,
        42,
        43,
        29,
        45,
        31,
        46,
        31,
        47
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 2,
        top 20,
        bottom 11,
        below 22,
        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
        },
        conformers {
          {
            x {
              { -56819, 10, -4 },
              { -41115, 10, -4 },
              { -22119, 10, -4 },
              { -64218, 10, -4 },
              { 66912, 10, -4 },
              { 4847, 10, -3 },
              { 41431, 10, -4 },
              { -8782, 10, -4 },
              { 11795, 10, -4 },
              { -43695, 10, -4 },
              { -31534, 10, -4 },
              { -7597, 10, -4 },
              { 449, 10, -3 },
              { 13704, 10, -4 },
              { -32966, 10, -4 },
              { 6555, 10, -4 },
              { -18314, 10, -4 },
              { -20896, 10, -4 },
              { 27422, 10, -4 },
              { -47652, 10, -4 },
              { -46466, 10, -4 },
              { -55654, 10, -4 },
              { 33489, 10, -4 },
              { 25251, 10, -4 },
              { 35243, 10, -4 },
              { -3648, 10, -3 },
              { 47454, 10, -4 },
              { 31485, 10, -4 },
              { 53373, 10, -4 },
              { 41846, 10, -4 },
              { 45387, 10, -4 },
              { 4966, 10, -4 },
              { 581, 10, -3 },
              { -1723, 10, -3 },
              { -50434, 10, -4 },
              { -56491, 10, -4 },
              { -49525, 10, -4 },
              { -46363, 10, -4 },
              { 28788, 10, -4 },
              { 42884, 10, -4 },
              { -3271, 10, -3 },
              { -40311, 10, -4 },
              { -28183, 10, -4 },
              { -48574, 10, -4 },
              { 53992, 10, -4 },
              { 25477, 10, -4 },
              { 49892, 10, -4 },
              { 70871, 10, -4 },
              { 52756, 10, -4 }
            },
            y {
              { -10169, 10, -4 },
              { 20512, 10, -4 },
              { -31997, 10, -4 },
              { 8061, 10, -4 },
              { 20328, 10, -4 },
              { -37016, 10, -4 },
              { -20498, 10, -4 },
              { -13377, 10, -4 },
              { 15791, 10, -4 },
              { 10546, 10, -4 },
              { 1879, 10, -4 },
              { 196, 10, -4 },
              { -19623, 10, -4 },
              { -8003, 10, -4 },
              { -11252, 10, -4 },
              { 3623, 10, -4 },
              { 7933, 10, -4 },
              { -19999, 10, -4 },
              { -7276, 10, -4 },
              { 17462, 10, -4 },
              { -17506, 10, -4 },
              { 2789, 10, -4 },
              { 5227, 10, -4 },
              { 16567, 10, -4 },
              { -19711, 10, -4 },
              { 26317, 10, -4 },
              { 6615, 10, -4 },
              { 2884, 10, -3 },
              { 19048, 10, -4 },
              { -25461, 10, -4 },
              { 30154, 10, -4 },
              { -23999, 10, -4 },
              { -27303, 10, -4 },
              { 18513, 10, -4 },
              { 10155, 10, -4 },
              { 23759, 10, -4 },
              { -18641, 10, -4 },
              { -27458, 10, -4 },
              { -27552, 10, -4 },
              { -17857, 10, -4 },
              { 33232, 10, -4 },
              { 3247, 10, -3 },
              { 20566, 10, -4 },
              { 26753, 10, -4 },
              { -1857, 10, -4 },
              { 37709, 10, -4 },
              { 3991, 10, -3 },
              { 11631, 10, -4 },
              { -40738, 10, -4 }
            },
            z {
              { 3853, 10, -4 },
              { 12105, 10, -4 },
              { -6664, 10, -4 },
              { 14662, 10, -4 },
              { -689, 10, -4 },
              { 2935, 10, -4 },
              { 16831, 10, -4 },
              { -3487, 10, -4 },
              { 1015, 10, -4 },
              { 2186, 10, -4 },
              { 41, 10, -3 },
              { -991, 10, -4 },
              { -5258, 10, -4 },
              { -3516, 10, -4 },
              { -2137, 10, -4 },
              { -1014, 10, -4 },
              { 903, 10, -4 },
              { -4315, 10, -4 },
              { -4019, 10, -4 },
              { -10883, 10, -4 },
              { -3049, 10, -4 },
              { 7585, 10, -4 },
              { -1965, 10, -4 },
              { 536, 10, -4 },
              { -6707, 10, -4 },
              { -16017, 10, -4 },
              { -2351, 10, -4 },
              { 254, 10, -3 },
              { -302, 10, -4 },
              { 5658, 10, -4 },
              { 2145, 10, -4 },
              { -15275, 10, -4 },
              { 2422, 10, -4 },
              { 2978, 10, -4 },
              { -18579, 10, -4 },
              { -9214, 10, -4 },
              { -13502, 10, -4 },
              { 1515, 10, -4 },
              { -10835, 10, -4 },
              { -14342, 10, -4 },
              { -8424, 10, -4 },
              { -24244, 10, -4 },
              { -20212, 10, -4 },
              { 12188, 10, -4 },
              { -4221, 10, -4 },
              { 4475, 10, -4 },
              { 3761, 10, -4 },
              { -2497, 10, -4 },
              { 10936, 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 "043304B500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 886931, 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 { 76432, 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 18259989292639376977",
                  "10411042 1 18051134692970681734",
                  "10595046 47 18342176712925758383",
                  "10906281 52 17970077836492089652",
                  "1100329 8 18338795607344306826",
                  "11135926 11 18337661002070881828",
                  "11405975 8 18411981338760888059",
                  "11578080 2 17604691289181966894",
                  "11595378 159 17385991876096983581",
                  "11756154 67 17979637832577691670",
                  "12107183 9 18124881148713766347",
                  "12403259 415 18335141956096005685",
                  "12788726 201 17275117093349819697",
                  "13073987 5 18410296912885575123",
                  "13140716 1 18410576175685453667",
                  "13583140 156 18188503461352631769",
                  "13785724 45 17982459191956608094",
                  "14739800 52 17917418882900341784",
                  "14790565 3 18341900687977703271",
                  "14849402 71 18333733537983454256",
                  "15196674 1 18412263930460705143",
                  "15250474 111 18271512208405060038",
                  "15475509 35 17023463045496415570",
                  "1577012 14 18202567268193539497",
                  "15927050 60 18339080518706681134",
                  "16112460 7 18270411498581011897",
                  "16992752 21 17977953381128273702",
                  "17349148 13 17774720866121894763",
                  "17492 89 18410854390740314775",
                  "17844677 252 18336831888050495069",
                  "1813 80 17022623078383367548",
                  "18608769 82 18196094567441868275",
                  "21033648 144 18410569604559200941",
                  "21033648 29 18337096909198106877",
                  "21133410 171 16906312465338669774",
                  "21236236 1 18199750413670840455",
                  "21315764 268 18335981995853777429",
                  "21421861 104 18261100864904384170",
                  "21781055 127 16629420055016789387",
                  "21859007 373 17678439880121208173",
                  "22393880 68 18272093863578475412",
                  "23559900 14 18131357375908738670",
                  "25147074 1 18200865270589459470",
                  "335352 9 18267866086176198535",
                  "3411729 13 18410857690102372846",
                  "350125 39 18340770437369515405",
                  "3545911 37 18341898536236388020",
                  "3680242 22 18341620269584248307",
                  "376196 1 17485080036518894336",
                  "4073 2 18189623902472423250",
                  "4093350 32 17275107215863801278",
                  "4144715 1 18262246533918111571",
                  "4340502 62 17676206901096559866",
                  "5104073 3 18409454682768348875",
                  "59755656 215 18411140272843432260"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 58692, 10, -2 },
                  { 1485, 10, -2 },
                  { 377, 10, -2 },
                  { 99, 10, -2 },
                  { 258, 10, -2 },
                  { 94, 10, -2 },
                  { 7, 10, -2 },
                  { -438, 10, -2 },
                  { 254, 10, -2 },
                  { -381, 10, -2 },
                  { -16, 10, -2 },
                  { 79, 10, -2 },
                  { -15, 10, -2 },
                  { -31, 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 { 1327473, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3052, 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,
              3,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "35",
          "1 -0.43",
          "10 0.48",
          "11 -0.14",
          "12 0.08",
          "13 0.44",
          "14 -0.14",
          "15 -0.12",
          "16 0.34",
          "17 -0.15",
          "18 0.62",
          "19 -0.14",
          "2 -0.68",
          "21 0.42",
          "22 0.66",
          "24 0.31",
          "25 0.2",
          "27 -0.15",
          "28 -0.15",
          "29 0.08",
          "3 -0.57",
          "30 0.66",
          "31 -0.15",
          "34 0.15",
          "4 -0.57",
          "44 0.4",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.45",
          "49 0.5",
          "5 -0.53",
          "6 -0.65",
          "7 -0.57",
          "8 -0.47",
          "9 -0.62"
        }
      },
      {
        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 { 38, 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 {
          "15",
          "1 2 acceptor",
          "1 2 donor",
          "1 26 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 9 acceptor",
          "3 6 7 30 anion",
          "5 8 12 13 14 16 rings",
          "6 1 10 11 15 21 22 rings",
          "6 23 24 27 28 29 31 rings",
          "6 8 11 12 15 17 18 rings",
          "6 9 14 16 19 23 24 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}