PC-Compounds ::= {
  {
    id {
      id cid 55027294
    },
    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
      },
      element {
        br,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18
      },
      aid2 {
        19,
        6,
        8,
        10,
        14,
        5,
        7,
        9,
        13,
        20,
        21,
        7,
        11,
        22,
        10,
        23,
        24,
        12,
        25,
        26,
        27,
        12,
        28,
        29,
        30,
        31,
        32,
        15,
        16,
        17,
        33,
        18,
        34,
        19,
        35,
        19,
        36
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 65921, 10, -4 },
              { -9991, 10, -4 },
              { 13227, 10, -4 },
              { -39302, 10, -4 },
              { -43139, 10, -4 },
              { -22693, 10, -4 },
              { -26284, 10, -4 },
              { -4898, 10, -4 },
              { -48731, 10, -4 },
              { 10161, 10, -4 },
              { -32121, 10, -4 },
              { -45141, 10, -4 },
              { -40881, 10, -4 },
              { 25164, 10, -4 },
              { 36024, 10, -4 },
              { 26452, 10, -4 },
              { 48171, 10, -4 },
              { 38601, 10, -4 },
              { 4946, 10, -3 },
              { -37439, 10, -4 },
              { -53679, 10, -4 },
              { -18878, 10, -4 },
              { -8997, 10, -4 },
              { -7443, 10, -4 },
              { -58905, 10, -4 },
              { 14265, 10, -4 },
              { 14224, 10, -4 },
              { -29818, 10, -4 },
              { -52502, 10, -4 },
              { -30343, 10, -4 },
              { -43807, 10, -4 },
              { -46798, 10, -4 },
              { 35523, 10, -4 },
              { 18022, 10, -4 },
              { 56556, 10, -4 },
              { 39438, 10, -4 }
            },
            y {
              { -1671, 10, -3 },
              { 11861, 10, -4 },
              { 935, 10, -3 },
              { -9649, 10, -4 },
              { -23958, 10, -4 },
              { 7851, 10, -4 },
              { -5536, 10, -4 },
              { 22939, 10, -4 },
              { -375, 10, -4 },
              { 21596, 10, -4 },
              { 17125, 10, -4 },
              { 13011, 10, -4 },
              { -32122, 10, -4 },
              { 3447, 10, -4 },
              { 11315, 10, -4 },
              { -10433, 10, -4 },
              { 5305, 10, -4 },
              { -16443, 10, -4 },
              { -8575, 10, -4 },
              { -28414, 10, -4 },
              { -24683, 10, -4 },
              { -12713, 10, -4 },
              { 23053, 10, -4 },
              { 32269, 10, -4 },
              { -3453, 10, -4 },
              { 21746, 10, -4 },
              { 29975, 10, -4 },
              { 2768, 10, -3 },
              { 20239, 10, -4 },
              { -31972, 10, -4 },
              { -42541, 10, -4 },
              { -28193, 10, -4 },
              { 22159, 10, -4 },
              { -16608, 10, -4 },
              { 11579, 10, -4 },
              { -2727, 10, -3 }
            },
            z {
              { 6239, 10, -4 },
              { 712, 10, -3 },
              { -8033, 10, -4 },
              { 3036, 10, -4 },
              { 4731, 10, -4 },
              { 4318, 10, -4 },
              { 5896, 10, -4 },
              { -292, 10, -4 },
              { -1401, 10, -4 },
              { -1478, 10, -4 },
              { -12, 10, -3 },
              { -2976, 10, -4 },
              { -7971, 10, -4 },
              { -4807, 10, -4 },
              { -97, 10, -3 },
              { -5351, 10, -4 },
              { 2329, 10, -4 },
              { -2055, 10, -4 },
              { 1786, 10, -4 },
              { 1298, 10, -3 },
              { 7693, 10, -4 },
              { 934, 10, -3 },
              { -10475, 10, -4 },
              { 4854, 10, -4 },
              { -3665, 10, -4 },
              { 8704, 10, -4 },
              { -7247, 10, -4 },
              { -1221, 10, -4 },
              { -6374, 10, -4 },
              { -10952, 10, -4 },
              { -6333, 10, -4 },
              { -16308, 10, -4 },
              { -679, 10, -4 },
              { -8329, 10, -4 },
              { 5243, 10, -4 },
              { -253, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value sval "0347A65E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 589098, 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 { 30451, 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 {
                  "10447042 23 18409443696326180492",
                  "10670039 82 9295287231595390154",
                  "10693767 8 17695050490726070743",
                  "10803635 8 17968653822615100949",
                  "10835480 77 18410284826510929453",
                  "11796584 16 18339359665293093912",
                  "12390115 104 8862666845194862627",
                  "12555020 224 18409721855994275165",
                  "12916748 109 9439395843997044996",
                  "13167823 11 18335421278803204458",
                  "13911882 115 17845941723896813102",
                  "14251751 18 18341330084450823427",
                  "14429380 30 18194400215296436055",
                  "15196674 1 18409451401207313384",
                  "15352361 1 18410294722098728697",
                  "15415430 10 18410575102006523918",
                  "15880784 105 18341896290490387928",
                  "17492 89 18192151714423172859",
                  "17857418 61 18410572907146392831",
                  "19141452 34 18410297978259439181",
                  "20028762 73 18411415095259309642",
                  "20261772 1 17989485230049671222",
                  "20374829 77 18334294240751387296",
                  "20626108 58 18261386793166321824",
                  "21250096 35 18342740710593062001",
                  "21673915 165 18412263956267542542",
                  "221490 88 18263933309340754881",
                  "23402539 116 18408319973814912234",
                  "23403322 49 18409451405724008705",
                  "23559900 14 18339634633347748977",
                  "25122255 55 18342184323703213894",
                  "26918003 58 18342736278345074496",
                  "3004659 81 18040998427842616280",
                  "339767 52 18341607109788713119",
                  "4214541 1 18409168779479986189",
                  "439807 62 18261114140501135459",
                  "44062 13 18335139800122383255",
                  "4921388 177 16443640094183222569",
                  "5104073 3 18272093815701255104",
                  "5283173 99 18115581530901298548",
                  "559249 180 18334293124608282657",
                  "5924683 9 18342738550767688119",
                  "59682541 35 18272356574534160314",
                  "6431902 208 18337951306678140975",
                  "67856867 119 18334861666604498396",
                  "7495541 125 17989484156413316312",
                  "76465 3 18340205314526294975",
                  "88748 71 18263088880400674139",
                  "9709674 26 18189341345358924817"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 38521, 10, -2 },
                  { 1479, 10, -2 },
                  { 295, 10, -2 },
                  { 81, 10, -2 },
                  { 1046, 10, -2 },
                  { 12, 10, -1 },
                  { 0, 10, 0 },
                  { 87, 10, -1 },
                  { -132, 10, -2 },
                  { -261, 10, -2 },
                  { 29, 10, -2 },
                  { -1, 10, -2 },
                  { 16, 10, -2 },
                  { -53, 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 { 792161, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2272, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.01.18"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              45,
              5,
              46,
              115,
              8,
              42,
              3,
              104,
              24,
              39,
              49,
              100,
              11,
              37,
              21,
              133,
              72,
              85,
              58,
              119,
              43,
              114,
              122,
              64,
              56,
              30,
              50,
              117,
              124,
              91,
              102,
              23,
              74,
              25,
              129,
              51,
              69,
              48,
              2,
              127,
              110,
              90,
              10,
              9,
              38,
              130,
              135,
              65,
              84,
              87,
              79,
              93,
              12,
              109,
              137,
              83,
              106,
              121,
              52,
              120,
              81,
              32,
              71,
              131,
              98,
              96,
              60,
              55,
              89,
              125,
              7,
              107,
              59,
              54,
              63,
              33,
              113,
              97,
              86,
              16,
              136,
              95,
              103,
              101,
              31,
              15,
              80,
              132,
              111,
              70,
              4,
              34,
              28,
              134,
              108,
              92,
              78,
              27,
              73,
              126,
              105,
              20,
              61,
              6,
              128,
              94,
              77,
              116,
              22,
              14,
              76,
              13,
              112,
              26,
              44,
              17,
              41,
              67,
              88,
              138,
              18,
              19,
              53,
              36,
              47,
              29,
              139,
              118,
              35,
              123,
              99,
              66,
              57,
              40,
              75,
              62,
              82,
              68
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "26",
          "1 -0.11",
          "10 0.28",
          "11 -0.15",
          "12 -0.15",
          "14 0.08",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 0.11",
          "2 -0.36",
          "22 0.15",
          "25 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.36",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "4 -0.14",
          "5 0.14",
          "6 0.08",
          "7 -0.15",
          "8 0.28",
          "9 -0.15"
        }
      },
      {
        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 { 6, 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 {
          "6",
          "1 1 hydrophobe",
          "1 13 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "6 14 15 16 17 18 19 rings",
          "6 4 6 7 9 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      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
    }
  }
}