PC-Compounds ::= {
  {
    id {
      id cid 65919
    },
    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
      },
      element {
        cl,
        o,
        o,
        o,
        n,
        n,
        n,
        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,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        12,
        12,
        12,
        13,
        13,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        21,
        21,
        22,
        22
      },
      aid2 {
        23,
        11,
        14,
        20,
        9,
        11,
        12,
        14,
        15,
        16,
        17,
        20,
        39,
        9,
        10,
        13,
        24,
        25,
        26,
        11,
        27,
        28,
        14,
        29,
        30,
        18,
        19,
        17,
        31,
        32,
        20,
        33,
        34,
        35,
        36,
        21,
        37,
        22,
        38,
        23,
        40,
        23,
        41
      },
      order {
        single,
        double,
        double,
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 9,
        top 10,
        bottom 13,
        below 24,
        parity any,
        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
        },
        conformers {
          {
            x {
              { -77083, 10, -4 },
              { 3628, 10, -4 },
              { 15971, 10, -4 },
              { 63368, 10, -4 },
              { 1044, 10, -4 },
              { 35082, 10, -4 },
              { 63174, 10, -4 },
              { -20628, 10, -4 },
              { -9862, 10, -4 },
              { -17961, 10, -4 },
              { -3069, 10, -4 },
              { 14384, 10, -4 },
              { -34822, 10, -4 },
              { 21779, 10, -4 },
              { 42397, 10, -4 },
              { 41819, 10, -4 },
              { 56106, 10, -4 },
              { -37207, 10, -4 },
              { -45414, 10, -4 },
              { 57024, 10, -4 },
              { -50292, 10, -4 },
              { -585, 10, -2 },
              { -6094, 10, -3 },
              { -18321, 10, -4 },
              { -6634, 10, -4 },
              { -12922, 10, -4 },
              { -20658, 10, -4 },
              { -23039, 10, -4 },
              { 13892, 10, -4 },
              { 19175, 10, -4 },
              { 43122, 10, -4 },
              { 36986, 10, -4 },
              { 38965, 10, -4 },
              { 38215, 10, -4 },
              { 55386, 10, -4 },
              { 6213, 10, -3 },
              { -29125, 10, -4 },
              { -43823, 10, -4 },
              { 73322, 10, -4 },
              { -52047, 10, -4 },
              { -66701, 10, -4 }
            },
            y {
              { 14736, 10, -4 },
              { -29805, 10, -4 },
              { -2487, 10, -4 },
              { 9436, 10, -4 },
              { -6423, 10, -4 },
              { 3935, 10, -4 },
              { 4984, 10, -4 },
              { -5114, 10, -4 },
              { 294, 10, -3 },
              { -1942, 10, -3 },
              { -19655, 10, -4 },
              { -206, 10, -3 },
              { -121, 10, -4 },
              { -23, 10, -3 },
              { 7546, 10, -4 },
              { 6569, 10, -4 },
              { 118, 10, -3 },
              { 13464, 10, -4 },
              { -9144, 10, -4 },
              { 7088, 10, -4 },
              { 18065, 10, -4 },
              { -4544, 10, -4 },
              { 9061, 10, -4 },
              { -488, 10, -3 },
              { 11686, 10, -4 },
              { 6029, 10, -4 },
              { -26935, 10, -4 },
              { -21571, 10, -4 },
              { 7257, 10, -4 },
              { -9972, 10, -4 },
              { 18487, 10, -4 },
              { 4394, 10, -4 },
              { -1049, 10, -4 },
              { 16287, 10, -4 },
              { -9751, 10, -4 },
              { 4288, 10, -4 },
              { 20711, 10, -4 },
              { -19768, 10, -4 },
              { 5181, 10, -4 },
              { 28698, 10, -4 },
              { -1167, 10, -3 }
            },
            z {
              { 2572, 10, -4 },
              { 4918, 10, -4 },
              { -15275, 10, -4 },
              { 19075, 10, -4 },
              { 4891, 10, -4 },
              { -365, 10, -3 },
              { -3347, 10, -4 },
              { -3794, 10, -4 },
              { 3531, 10, -4 },
              { 1241, 10, -4 },
              { 3729, 10, -4 },
              { 8399, 10, -4 },
              { -2203, 10, -4 },
              { -4632, 10, -4 },
              { -15737, 10, -4 },
              { 9056, 10, -4 },
              { -15364, 10, -4 },
              { -332, 10, -4 },
              { -2608, 10, -4 },
              { 8771, 10, -4 },
              { 1145, 10, -4 },
              { -1131, 10, -4 },
              { 745, 10, -4 },
              { -14551, 10, -4 },
              { -2209, 10, -4 },
              { 13591, 10, -4 },
              { -6237, 10, -4 },
              { 10708, 10, -4 },
              { 14091, 10, -4 },
              { 14234, 10, -4 },
              { -15944, 10, -4 },
              { -24711, 10, -4 },
              { 16365, 10, -4 },
              { 12618, 10, -4 },
              { -15375, 10, -4 },
              { -23952, 10, -4 },
              { -114, 10, -4 },
              { -4193, 10, -4 },
              { -3633, 10, -4 },
              { 2572, 10, -4 },
              { -1493, 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 "0001017F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 60719, 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 { 35522, 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 17385732396016716497",
                  "106641 1 11602831223972538772",
                  "10835480 77 16845286185519420312",
                  "11638347 137 15068624868802049593",
                  "11646440 116 18272099309270537425",
                  "11823591 26 18335695032040867591",
                  "12236239 1 17530681043559539650",
                  "12293681 160 17917994958041737059",
                  "12516196 113 9007057959017865943",
                  "12596602 18 16008754631851473473",
                  "12838862 33 18337094702096340525",
                  "13288520 33 9727632809213748531",
                  "13533116 47 18271526395488861134",
                  "13685833 64 10881404227286590453",
                  "14251764 18 17240485835586066084",
                  "14341114 176 14057002728160299348",
                  "14556957 393 14261362400131440506",
                  "15183329 4 16916792850990482651",
                  "15301273 46 12251895997554620611",
                  "15716309 27 14562531786686247225",
                  "1577012 14 17822013137554619302",
                  "173720 79 18187641405866689770",
                  "18006028 8 9439401320238382123",
                  "1813 80 10663822987646382314",
                  "200 152 14261360149721758182",
                  "20157964 124 16773799208336548100",
                  "20281389 69 17675923205173682524",
                  "20554085 129 18272639143514598170",
                  "21033648 29 17916852643286587168",
                  "21623969 137 14201391673452242240",
                  "221357 26 16845573093318803545",
                  "22224240 67 18186519908797139299",
                  "23198884 109 16702306737431614249",
                  "23402539 116 18341045297985482964",
                  "23536379 177 16200439060968259499",
                  "23559900 14 17632290215785544360",
                  "25147074 1 18262219084946224747",
                  "2767999 5 18333729117739667125",
                  "2916195 48 18272927249799299217",
                  "293599 30 18412263926429351915",
                  "4098825 35 16128105434157453889",
                  "5104073 3 18188777133233751723",
                  "5283173 99 17775008951317492856",
                  "5385378 56 18261673671048542682",
                  "5758199 1 18411422787518434385",
                  "59682541 35 18334303080927992417",
                  "59682541 52 16916793942080897060",
                  "59755656 520 18333446556273776855",
                  "8863177 126 12390641227134254997",
                  "9981440 41 18260552221223736779"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 44265, 10, -2 },
                  { 1881, 10, -2 },
                  { 182, 10, -2 },
                  { 119, 10, -2 },
                  { 167, 10, -2 },
                  { 11, 10, -1 },
                  { -9, 10, -2 },
                  { -1082, 10, -2 },
                  { 77, 10, -2 },
                  { 165, 10, -2 },
                  { 31, 10, -2 },
                  { -246, 10, -2 },
                  { -22, 10, -2 },
                  { 11, 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 { 931632, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 25, 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,
              63,
              75,
              84,
              86,
              87,
              6,
              106,
              16,
              77,
              37,
              83,
              48,
              42,
              68,
              39,
              100,
              95,
              32,
              69,
              81,
              78,
              23,
              65,
              105,
              31,
              88,
              22,
              79,
              33,
              53,
              72,
              45,
              96,
              40,
              19,
              49,
              76,
              41,
              55,
              60,
              103,
              93,
              101,
              89,
              66,
              61,
              51,
              52,
              50,
              47,
              36,
              4,
              20,
              46,
              28,
              34,
              91,
              13,
              58,
              98,
              73,
              35,
              26,
              29,
              59,
              94,
              24,
              12,
              64,
              107,
              17,
              10,
              71,
              30,
              82,
              2,
              57,
              38,
              97,
              15,
              44,
              104,
              85,
              27,
              9,
              99,
              43,
              90,
              18,
              25,
              102,
              62,
              92,
              5,
              11,
              14,
              74,
              21,
              56,
              54,
              70,
              3,
              8,
              80,
              7,
              67
            }
          }
        }
      }
    },
    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 -0.18",
          "10 0.06",
          "11 0.57",
          "12 0.36",
          "13 -0.14",
          "14 0.57",
          "15 0.3",
          "16 0.36",
          "17 0.3",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 0.57",
          "21 -0.15",
          "22 -0.15",
          "23 0.18",
          "3 -0.57",
          "37 0.15",
          "38 0.15",
          "39 0.37",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "5 -0.66",
          "6 -0.66",
          "7 -0.73",
          "8 0.14",
          "9 0.3"
        }
      },
      {
        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 { 58, 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 {
          "7",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 7 donor",
          "5 5 8 9 10 11 rings",
          "6 13 18 19 21 22 23 rings",
          "6 6 7 15 16 17 20 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}