PC-Compounds ::= {
  {
    id {
      id cid 763998
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21
      },
      aid2 {
        11,
        18,
        11,
        8,
        9,
        10,
        17,
        20,
        21,
        6,
        7,
        11,
        22,
        8,
        23,
        24,
        9,
        25,
        26,
        27,
        28,
        29,
        30,
        12,
        31,
        32,
        13,
        14,
        15,
        33,
        16,
        34,
        17,
        35,
        17,
        36,
        19,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47
      },
      order {
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { -43792, 10, -4 },
              { -44376, 10, -4 },
              { -5911, 10, -4 },
              { 52668, 10, -4 },
              { -32002, 10, -4 },
              { -19326, 10, -4 },
              { -28705, 10, -4 },
              { -9056, 10, -4 },
              { -17935, 10, -4 },
              { 4463, 10, -4 },
              { -40726, 10, -4 },
              { 17211, 10, -4 },
              { 22115, 10, -4 },
              { 23881, 10, -4 },
              { 3393, 10, -3 },
              { 35697, 10, -4 },
              { 40722, 10, -4 },
              { -52107, 10, -4 },
              { -5458, 10, -3 },
              { 63026, 10, -4 },
              { 54803, 10, -4 },
              { -37896, 10, -4 },
              { -14738, 10, -4 },
              { -21497, 10, -4 },
              { -37687, 10, -4 },
              { -25074, 10, -4 },
              { -12879, 10, -4 },
              { -275, 10, -4 },
              { -15381, 10, -4 },
              { -21914, 10, -4 },
              { 865, 10, -4 },
              { 6889, 10, -4 },
              { 17073, 10, -4 },
              { 20059, 10, -4 },
              { 37651, 10, -4 },
              { 40678, 10, -4 },
              { -47093, 10, -4 },
              { -61644, 10, -4 },
              { -60914, 10, -4 },
              { -59428, 10, -4 },
              { -45115, 10, -4 },
              { 60578, 10, -4 },
              { 64469, 10, -4 },
              { 72675, 10, -4 },
              { 62617, 10, -4 },
              { 57981, 10, -4 },
              { 4574, 10, -3 }
            },
            y {
              { 12712, 10, -4 },
              { -6903, 10, -4 },
              { -14659, 10, -4 },
              { 1065, 10, -3 },
              { -5663, 10, -4 },
              { 2778, 10, -4 },
              { -20416, 10, -4 },
              { -322, 10, -4 },
              { -22589, 10, -4 },
              { -17345, 10, -4 },
              { -329, 10, -4 },
              { -9933, 10, -4 },
              { -9816, 10, -4 },
              { -3332, 10, -4 },
              { -2957, 10, -4 },
              { 3525, 10, -4 },
              { 3713, 10, -4 },
              { 19083, 10, -4 },
              { 33407, 10, -4 },
              { 11864, 10, -4 },
              { 16533, 10, -4 },
              { -4862, 10, -4 },
              { 662, 10, -4 },
              { 1352, 10, -3 },
              { -26128, 10, -4 },
              { -2462, 10, -3 },
              { 3091, 10, -4 },
              { 5815, 10, -4 },
              { -33258, 10, -4 },
              { -20215, 10, -4 },
              { -14789, 10, -4 },
              { -28052, 10, -4 },
              { -15086, 10, -4 },
              { -3392, 10, -4 },
              { -3132, 10, -4 },
              { 8714, 10, -4 },
              { 18911, 10, -4 },
              { 13736, 10, -4 },
              { 38589, 10, -4 },
              { 33745, 10, -4 },
              { 38831, 10, -4 },
              { 19789, 10, -4 },
              { 2452, 10, -4 },
              { 14391, 10, -4 },
              { 24207, 10, -4 },
              { 8925, 10, -4 },
              { 21444, 10, -4 }
            },
            z {
              { 2665, 10, -4 },
              { -9525, 10, -4 },
              { 107, 10, -3 },
              { 2596, 10, -4 },
              { 11119, 10, -4 },
              { 12383, 10, -4 },
              { 8886, 10, -4 },
              { 146, 10, -3 },
              { -1786, 10, -4 },
              { -889, 10, -3 },
              { 128, 10, -4 },
              { -585, 10, -3 },
              { 7131, 10, -4 },
              { -16076, 10, -4 },
              { 9946, 10, -4 },
              { -13262, 10, -4 },
              { -251, 10, -4 },
              { -7086, 10, -4 },
              { -2857, 10, -4 },
              { -747, 10, -3 },
              { 15669, 10, -4 },
              { 20348, 10, -4 },
              { 2214, 10, -3 },
              { 12344, 10, -4 },
              { 6242, 10, -4 },
              { 18363, 10, -4 },
              { -8256, 10, -4 },
              { 3717, 10, -4 },
              { -1846, 10, -4 },
              { -11731, 10, -4 },
              { -18949, 10, -4 },
              { -8998, 10, -4 },
              { 15183, 10, -4 },
              { -26244, 10, -4 },
              { 2015, 10, -3 },
              { -21402, 10, -4 },
              { -16827, 10, -4 },
              { -7807, 10, -4 },
              { -10109, 10, -4 },
              { 6956, 10, -4 },
              { -1912, 10, -4 },
              { -14621, 10, -4 },
              { -12897, 10, -4 },
              { -2931, 10, -4 },
              { 15316, 10, -4 },
              { 22876, 10, -4 },
              { 1939, 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 "000BA85E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 55114, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 25372, 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 {
                  "10014705 185 18342177778025082219",
                  "10366900 7 16845574214363140522",
                  "10498660 4 18130792247826227128",
                  "10763959 59 18413112775466481932",
                  "11089746 13 18409724097587349812",
                  "12107183 9 17898278420969454098",
                  "12236239 1 18040718117118527946",
                  "12403259 118 18114748238609981492",
                  "12403259 415 18340219492081808071",
                  "12596602 18 17604430838091567448",
                  "12633257 1 15791736329616764242",
                  "12670546 177 15339125653898438190",
                  "12916754 54 9943515315641507467",
                  "12969540 114 17489866042265195887",
                  "13073987 5 18186522081866124387",
                  "13103583 49 16370728153482005682",
                  "14123255 352 18272934955366162946",
                  "14123256 34 8862655845631091552",
                  "14251740 57 9150874088562923890",
                  "14251751 18 9295289439229523280",
                  "14251764 30 8934990495361642493",
                  "14251764 38 18336827614495355901",
                  "14341114 328 17385722530313067096",
                  "14420673 8 10737273616004520609",
                  "14576447 43 12607407672232615542",
                  "15061688 2 18337391535501223787",
                  "15238133 3 17604159163892544764",
                  "17780758 139 12179840602613795247",
                  "17980427 23 17894916247534141165",
                  "193927 3 8286202751454342754",
                  "19489759 90 18261955244898931243",
                  "200 152 14189585138825627662",
                  "20567600 247 11743843538854069652",
                  "20621476 21 7853583443370980928",
                  "20645477 70 16558488421669283358",
                  "20715895 44 18263361395896471541",
                  "21033648 29 18261126136017004839",
                  "21054139 6 12391517469060718084",
                  "21315763 191 9511464454694516063",
                  "21401589 2 18261403191994945737",
                  "21623969 137 12251900391491203280",
                  "21859007 373 18264204708698560532",
                  "22950370 63 9655283869995284343",
                  "23379529 103 9943221771590592829",
                  "23402539 116 18130787923374727150",
                  "23559900 14 18127130766737747623",
                  "270888 7 18263925445746532093",
                  "2838139 119 18342730849690970208",
                  "341906 21 18409450301584941866",
                  "4028521 119 18060704983157909967",
                  "465052 167 8934417658636053521",
                  "5104073 3 17821731589922336611",
                  "56633871 153 11170499928059806697",
                  "8217 86 10231744613349921228",
                  "9981440 41 18334861610664428979"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 41047, 10, -2 },
                  { 1429, 10, -2 },
                  { 251, 10, -2 },
                  { 135, 10, -2 },
                  { 425, 10, -2 },
                  { 113, 10, -2 },
                  { 3, 10, -2 },
                  { 124, 10, -1 },
                  { -14, 10, -2 },
                  { -38, 10, -1 },
                  { -9, 10, -2 },
                  { 99, 10, -2 },
                  { 6, 10, -2 },
                  { 117, 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 { 841224, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2371, 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 "2012.02.08"
            },
            value ivec {
              1,
              88,
              45,
              80,
              11,
              14,
              30,
              75,
              43,
              13,
              54,
              57,
              9,
              31,
              28,
              10,
              7,
              6,
              61,
              71,
              62,
              76,
              16,
              53,
              67,
              17,
              38,
              46,
              20,
              41,
              36,
              49,
              23,
              58,
              63,
              83,
              86,
              3,
              74,
              15,
              27,
              72,
              55,
              8,
              64,
              35,
              50,
              12,
              56,
              79,
              47,
              37,
              65,
              85,
              34,
              18,
              73,
              48,
              69,
              39,
              84,
              44,
              77,
              32,
              24,
              22,
              33,
              52,
              59,
              66,
              51,
              5,
              82,
              68,
              21,
              26,
              60,
              2,
              4,
              40,
              19,
              70,
              78,
              87,
              42,
              81,
              29,
              25
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "22",
          "1 -0.43",
          "10 0.41",
          "11 0.66",
          "12 -0.14",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 0.1",
          "18 0.28",
          "2 -0.57",
          "20 0.37",
          "21 0.37",
          "3 -0.81",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "4 -0.84",
          "5 0.06",
          "8 0.27",
          "9 0.27"
        }
      },
      {
        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 { 72, 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",
          "1 2 acceptor",
          "1 3 cation",
          "1 4 cation",
          "6 12 13 14 15 16 17 rings",
          "6 3 5 6 7 8 9 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}