PC-Compounds ::= {
  {
    id {
      id cid 644527
    },
    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
      },
      element {
        br,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        20
      },
      aid2 {
        14,
        7,
        8,
        19,
        6,
        8,
        9,
        19,
        25,
        7,
        10,
        12,
        11,
        10,
        13,
        21,
        14,
        15,
        13,
        22,
        23,
        16,
        17,
        24,
        18,
        26,
        18,
        27,
        28,
        20,
        29,
        30,
        31
      },
      order {
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -24425, 10, -4 },
              { -9571, 10, -4 },
              { 43665, 10, -4 },
              { -4312, 10, -4 },
              { 43932, 10, -4 },
              { 7221, 10, -4 },
              { 4041, 10, -4 },
              { -13807, 10, -4 },
              { 30407, 10, -4 },
              { 20723, 10, -4 },
              { -28067, 10, -4 },
              { 13338, 10, -4 },
              { 26761, 10, -4 },
              { -3432, 10, -3 },
              { -35888, 10, -4 },
              { -48206, 10, -4 },
              { -49774, 10, -4 },
              { -55932, 10, -4 },
              { 49571, 10, -4 },
              { 64643, 10, -4 },
              { 22802, 10, -4 },
              { 10413, 10, -4 },
              { 34426, 10, -4 },
              { -31424, 10, -4 },
              { 50425, 10, -4 },
              { -53196, 10, -4 },
              { -55793, 10, -4 },
              { -66743, 10, -4 },
              { 68068, 10, -4 },
              { 68712, 10, -4 },
              { 68257, 10, -4 }
            },
            y {
              { -2706, 10, -3 },
              { 14524, 10, -4 },
              { -20117, 10, -4 },
              { -7078, 10, -4 },
              { 2974, 10, -4 },
              { 209, 10, -4 },
              { 13437, 10, -4 },
              { 1851, 10, -4 },
              { 6392, 10, -4 },
              { -3523, 10, -4 },
              { 163, 10, -4 },
              { 23529, 10, -4 },
              { 1964, 10, -3 },
              { -1187, 10, -3 },
              { 11005, 10, -4 },
              { -13035, 10, -4 },
              { 9838, 10, -4 },
              { -218, 10, -3 },
              { -9593, 10, -4 },
              { -9106, 10, -4 },
              { -13888, 10, -4 },
              { 33745, 10, -4 },
              { 27193, 10, -4 },
              { 20493, 10, -4 },
              { 10638, 10, -4 },
              { -22315, 10, -4 },
              { 18279, 10, -4 },
              { -3088, 10, -4 },
              { -6058, 10, -4 },
              { -18996, 10, -4 },
              { -1978, 10, -4 }
            },
            z {
              { -8271, 10, -4 },
              { -2232, 10, -4 },
              { 4323, 10, -4 },
              { 2173, 10, -4 },
              { -419, 10, -4 },
              { 543, 10, -4 },
              { -2157, 10, -4 },
              { 429, 10, -4 },
              { -981, 10, -4 },
              { 117, 10, -3 },
              { 931, 10, -4 },
              { -4342, 10, -4 },
              { -3681, 10, -4 },
              { -2553, 10, -4 },
              { 5066, 10, -4 },
              { -1908, 10, -4 },
              { 5708, 10, -4 },
              { 2223, 10, -4 },
              { 2119, 10, -4 },
              { 1858, 10, -4 },
              { 3292, 10, -4 },
              { -6421, 10, -4 },
              { -5323, 10, -4 },
              { 7958, 10, -4 },
              { -2069, 10, -4 },
              { -4582, 10, -4 },
              { 8947, 10, -4 },
              { 2731, 10, -4 },
              { -807, 10, -3 },
              { 4145, 10, -4 },
              { 9324, 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 "0009D5AF00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 520223, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 30564, 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 {
                  "10062212 137 18343017830662721703",
                  "10616163 171 18198908196132963343",
                  "11045977 3 17417802972465836082",
                  "11315181 36 18201721760208975673",
                  "11405975 8 18342459295851096401",
                  "11524674 6 16845568699852259102",
                  "12107183 9 18340211769688633097",
                  "12236239 1 18341896307142872377",
                  "12516196 113 18411980257014620424",
                  "12555020 224 18338788001310419967",
                  "12596602 18 17704351083042401594",
                  "13167823 11 18410291449434122811",
                  "13288520 33 18409449176419528845",
                  "13551218 46 18340206297768467751",
                  "13760787 5 17895199925665751548",
                  "13862211 1 18333729096517992810",
                  "14420673 8 18339929220801474886",
                  "14739800 52 17559390464724696008",
                  "15042514 8 18268149941424977931",
                  "15196674 1 18410293657121107477",
                  "15250474 111 18270391831905177550",
                  "15442244 35 18411138081977354013",
                  "15537594 2 18187644674585241722",
                  "15788980 27 18187083961955866157",
                  "17349148 13 18060421330637814829",
                  "17492 89 18121218950666201075",
                  "17857418 61 18411415116021326990",
                  "17862501 102 18342177764987258081",
                  "1813 80 17603587409192726772",
                  "18186145 218 17240756341385120849",
                  "19141452 34 18341892999991752182",
                  "19489759 90 17060621075363991059",
                  "200 152 18343020008269059049",
                  "20028762 73 18271803548974481678",
                  "20281475 54 18338514256546555773",
                  "20612939 158 18113622325823810812",
                  "20645477 70 18114461249180105784",
                  "21267235 1 18408611374534851587",
                  "221490 88 18117564143681164194",
                  "22950370 63 18335703823622404142",
                  "23402539 116 18342172254443847677",
                  "23522609 53 18118434815684761956",
                  "23559900 14 18271519913755217424",
                  "23622692 118 18129369574665337351",
                  "3004659 81 18113902654824507236",
                  "335352 9 18410292502138817709",
                  "351380 3 18259981557434886450",
                  "4073 2 18116436036683163272",
                  "4214541 1 18411982464353419353",
                  "4340502 62 14692572117556021996",
                  "4463277 17 18408042901396042244",
                  "465052 167 18411143541276588662",
                  "5104073 3 18271250533585474993",
                  "542803 24 12757145779720658749",
                  "559249 180 18411134719408351279",
                  "633830 44 17240760743811261537",
                  "67856867 119 18270397329647743952",
                  "8863177 126 17750531743724315947",
                  "9709674 26 18118124903396579795",
                  "9971528 1 18260827146095739020",
                  "9981440 41 17183904108291480497"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 39583, 10, -2 },
                  { 1307, 10, -2 },
                  { 233, 10, -2 },
                  { 72, 10, -2 },
                  { 643, 10, -2 },
                  { 45, 10, -2 },
                  { 4, 10, -2 },
                  { 457, 10, -2 },
                  { -182, 10, -2 },
                  { 7, 10, -2 },
                  { 45, 10, -2 },
                  { -15, 10, -2 },
                  { 5, 10, -2 },
                  { -119, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 859899, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 221, 10, 0 }
              }
            }
          }
        },
        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 "2012.02.08"
            },
            value ivec {
              1,
              6,
              19,
              13,
              17,
              8,
              9,
              10,
              4,
              3,
              5,
              21,
              11,
              15,
              18,
              2,
              20,
              14,
              7,
              12,
              16
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "28",
          "1 -0.11",
          "10 -0.15",
          "11 0.05",
          "12 -0.15",
          "13 -0.15",
          "14 0.11",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 0.57",
          "2 -0.28",
          "20 0.06",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.37",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "3 -0.57",
          "4 -0.57",
          "5 -0.55",
          "6 0.23",
          "7 0.14",
          "8 0.43",
          "9 0.12"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 3, 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 3 acceptor",
          "1 5 donor",
          "5 2 4 6 7 8 rings",
          "6 11 14 15 16 17 18 rings",
          "6 6 7 9 10 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      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 2
    }
  }
}