PC-Compounds ::= {
  {
    id {
      id cid 5452284
    },
    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
      },
      element {
        cl,
        cl,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        30
      },
      aid2 {
        24,
        25,
        14,
        15,
        11,
        29,
        44,
        29,
        8,
        11,
        12,
        10,
        10,
        11,
        13,
        17,
        16,
        18,
        14,
        31,
        19,
        20,
        21,
        22,
        32,
        33,
        34,
        35,
        23,
        36,
        21,
        37,
        25,
        26,
        38,
        24,
        29,
        24,
        39,
        27,
        28,
        40,
        30,
        41,
        30,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 9,
        ltop 10,
        lbottom 11,
        right 13,
        rtop 31,
        rbottom 14,
        parity opposite,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { 59393, 10, -4 },
              { -24598, 10, -4 },
              { -24451, 10, -4 },
              { -1414, 10, -4 },
              { 22308, 10, -4 },
              { 41256, 10, -4 },
              { 1801, 10, -3 },
              { 20913, 10, -4 },
              { -1521, 10, -4 },
              { 9644, 10, -4 },
              { 4394, 10, -4 },
              { 27656, 10, -4 },
              { -14396, 10, -4 },
              { -25247, 10, -4 },
              { -35856, 10, -4 },
              { 26122, 10, -4 },
              { 8277, 10, -4 },
              { 39018, 10, -4 },
              { -36282, 10, -4 },
              { -3744, 10, -3 },
              { -43471, 10, -4 },
              { 35823, 10, -4 },
              { 48719, 10, -4 },
              { 47122, 10, -4 },
              { -32711, 10, -4 },
              { -43935, 10, -4 },
              { -34454, 10, -4 },
              { -45677, 10, -4 },
              { 33733, 10, -4 },
              { -40936, 10, -4 },
              { -17453, 10, -4 },
              { 17686, 10, -4 },
              { 1474, 10, -4 },
              { 18025, 10, -4 },
              { 4344, 10, -4 },
              { 40456, 10, -4 },
              { -39157, 10, -4 },
              { -53014, 10, -4 },
              { 57461, 10, -4 },
              { -477, 10, -2 },
              { -3082, 10, -3 },
              { -50722, 10, -4 },
              { -42292, 10, -4 },
              { 20963, 10, -4 }
            },
            y {
              { -24243, 10, -4 },
              { -19742, 10, -4 },
              { 9513, 10, -4 },
              { 4321, 10, -4 },
              { -33117, 10, -4 },
              { -3133, 10, -3 },
              { 17684, 10, -4 },
              { 31276, 10, -4 },
              { 28446, 10, -4 },
              { 37682, 10, -4 },
              { 14928, 10, -4 },
              { 7789, 10, -4 },
              { 31284, 10, -4 },
              { 21469, 10, -4 },
              { 3195, 10, -4 },
              { -4359, 10, -4 },
              { 52517, 10, -4 },
              { 9848, 10, -4 },
              { 23536, 10, -4 },
              { -10189, 10, -4 },
              { 114, 10, -2 },
              { -1432, 10, -3 },
              { -112, 10, -4 },
              { -12197, 10, -4 },
              { -21352, 10, -4 },
              { -12072, 10, -4 },
              { -3419, 10, -3 },
              { -24912, 10, -4 },
              { -26782, 10, -4 },
              { -35971, 10, -4 },
              { 41711, 10, -4 },
              { -6122, 10, -4 },
              { 55423, 10, -4 },
              { 57147, 10, -4 },
              { 56083, 10, -4 },
              { 19153, 10, -4 },
              { 32363, 10, -4 },
              { 8979, 10, -4 },
              { 1696, 10, -4 },
              { -3579, 10, -4 },
              { -42919, 10, -4 },
              { -263, 10, -2 },
              { -45966, 10, -4 },
              { -41483, 10, -4 }
            },
            z {
              { -6943, 10, -4 },
              { 1976, 10, -3 },
              { -1342, 10, -4 },
              { 1428, 10, -4 },
              { 6069, 10, -4 },
              { 18495, 10, -4 },
              { -1999, 10, -4 },
              { -294, 10, -3 },
              { 546, 10, -4 },
              { -1463, 10, -4 },
              { 158, 10, -4 },
              { -3089, 10, -4 },
              { 2368, 10, -4 },
              { 435, 10, -3 },
              { 2491, 10, -4 },
              { 3687, 10, -4 },
              { -1802, 10, -4 },
              { -10993, 10, -4 },
              { 11638, 10, -4 },
              { -2449, 10, -4 },
              { 10485, 10, -4 },
              { 2572, 10, -4 },
              { -1211, 10, -3 },
              { -5326, 10, -4 },
              { 4568, 10, -4 },
              { -14709, 10, -4 },
              { -599, 10, -4 },
              { -19875, 10, -4 },
              { 9847, 10, -4 },
              { -12821, 10, -4 },
              { 2876, 10, -4 },
              { 10301, 10, -4 },
              { -9854, 10, -4 },
              { -3566, 10, -4 },
              { 7755, 10, -4 },
              { -1643, 10, -3 },
              { 17169, 10, -4 },
              { 1495, 10, -3 },
              { -18313, 10, -4 },
              { -20372, 10, -4 },
              { 4766, 10, -4 },
              { -29392, 10, -4 },
              { -16846, 10, -4 },
              { 11013, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "005331FC00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1062245, 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 { 50842, 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 {
                  "10462674 125 16121556893068443038",
                  "10483366 6 18049417294541864933",
                  "10622 236 18058435673158348135",
                  "10764073 3 17970940846267795803",
                  "10928967 22 18337964393479804522",
                  "11069576 57 17909535504708903957",
                  "11186622 123 18410295834838390126",
                  "12107183 9 18270696294364306569",
                  "12553582 1 18335700494637868552",
                  "12788726 201 18046913680125065200",
                  "12969540 37 18264766739075988148",
                  "14279260 333 17824272501539995170",
                  "14844126 61 17902784163806454856",
                  "14904385 45 18265336286647834715",
                  "15250474 111 18409727335692465262",
                  "15537594 2 18335999570385159904",
                  "16628084 112 18189894211330320253",
                  "16728300 4 17681838397911937185",
                  "17492 89 18197218255350538263",
                  "19315092 285 16771542048076772963",
                  "20775438 99 17335310102490134463",
                  "20775530 9 18342176712946857731",
                  "21133410 171 17758346964684444738",
                  "21133410 221 15021573098031921011",
                  "21703447 108 18056749060712424225",
                  "23379529 103 18127706928642925158",
                  "23559900 14 18340479088637615625",
                  "23569914 152 17771027723721596599",
                  "3146121 3 18337665327657687770",
                  "3246872 21 18410012117846838698",
                  "3729539 64 18261938671421944231",
                  "4017518 198 16753794379831967382",
                  "4280585 95 18337379496380793664",
                  "44880168 125 17773607004982568439",
                  "4573279 79 11164810122841409279",
                  "4616759 239 17845081888681662736",
                  "46194498 28 16735248264175652551",
                  "463206 1 18334868194616496106",
                  "4756261 7 17476597303988116352",
                  "5309563 4 17977959204349150459",
                  "6058803 2 18128270063391443617",
                  "70251023 43 18196653119411835123"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 58769, 10, -2 },
                  { 1179, 10, -2 },
                  { 62, 10, -1 },
                  { 139, 10, -2 },
                  { 498, 10, -2 },
                  { 356, 10, -2 },
                  { 7, 10, -2 },
                  { -1141, 10, -2 },
                  { -258, 10, -2 },
                  { -15, 10, -2 },
                  { 1, 10, -1 },
                  { -83, 10, -2 },
                  { -121, 10, -2 },
                  { -289, 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 { 1290119, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3193, 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,
              35,
              70,
              71,
              9,
              94,
              84,
              37,
              74,
              95,
              65,
              91,
              77,
              41,
              27,
              79,
              87,
              86,
              34,
              83,
              14,
              92,
              69,
              93,
              80,
              85,
              90,
              31,
              17,
              28,
              89,
              82,
              13,
              64,
              54,
              38,
              66,
              50,
              61,
              42,
              40,
              24,
              46,
              39,
              60,
              63,
              56,
              75,
              88,
              45,
              72,
              18,
              36,
              62,
              58,
              73,
              30,
              48,
              53,
              32,
              67,
              11,
              33,
              55,
              22,
              10,
              15,
              78,
              47,
              68,
              43,
              29,
              59,
              76,
              52,
              81,
              3,
              23,
              20,
              49,
              51,
              4,
              26,
              25,
              57,
              21,
              6,
              44,
              8,
              7,
              19,
              16,
              2,
              5,
              12
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "41",
          "1 -0.18",
          "10 0.37",
          "11 0.62",
          "12 0.12",
          "13 -0.11",
          "14 0.09",
          "15 0.09",
          "16 -0.15",
          "17 0.06",
          "18 -0.15",
          "19 -0.15",
          "2 -0.18",
          "20 0.05",
          "21 -0.15",
          "22 0.09",
          "23 -0.15",
          "24 0.18",
          "25 0.18",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.63",
          "3 -0.28",
          "30 -0.15",
          "31 0.15",
          "32 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.5",
          "5 -0.65",
          "6 -0.57",
          "7 -0.11",
          "8 -0.51",
          "9 0.03"
        }
      },
      {
        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 { 42, 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 {
          "10",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 8 acceptor",
          "3 5 6 29 anion",
          "5 3 14 15 19 21 rings",
          "5 7 8 9 10 11 rings",
          "6 12 16 18 22 23 24 rings",
          "6 20 25 26 27 28 30 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}