PC-Compounds ::= {
  {
    id {
      id cid 6880170
    },
    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,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58
      },
      element {
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        17,
        19,
        21,
        23,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        30,
        30,
        31,
        32,
        32,
        33,
        33,
        34
      },
      aid2 {
        18,
        31,
        34,
        15,
        18,
        19,
        8,
        20,
        22,
        19,
        20,
        21,
        24,
        22,
        25,
        30,
        10,
        12,
        16,
        11,
        35,
        36,
        13,
        37,
        38,
        15,
        39,
        40,
        14,
        41,
        42,
        16,
        43,
        44,
        45,
        46,
        47,
        18,
        20,
        21,
        23,
        22,
        48,
        49,
        50,
        25,
        26,
        27,
        28,
        51,
        29,
        52,
        29,
        53,
        54,
        31,
        55,
        32,
        33,
        56,
        34,
        57,
        58
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        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,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 8,
        ltop -1,
        lbottom 4,
        right 30,
        rtop 31,
        rbottom 55,
        parity same,
        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,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58
        },
        conformers {
          {
            x {
              { 21153, 10, -4 },
              { -59234, 10, -4 },
              { 23187, 10, -4 },
              { -16557, 10, -4 },
              { 3753, 10, -4 },
              { -9574, 10, -4 },
              { -32662, 10, -4 },
              { -2496, 10, -3 },
              { 60185, 10, -4 },
              { 65135, 10, -4 },
              { 80232, 10, -4 },
              { 45333, 10, -4 },
              { 87883, 10, -4 },
              { 83472, 10, -4 },
              { 3766, 10, -3 },
              { 68601, 10, -4 },
              { 1998, 10, -4 },
              { 16189, 10, -4 },
              { 16599, 10, -4 },
              { -2998, 10, -4 },
              { -8873, 10, -4 },
              { -20244, 10, -4 },
              { 25103, 10, -4 },
              { -21863, 10, -4 },
              { -33314, 10, -4 },
              { -23393, 10, -4 },
              { -45724, 10, -4 },
              { -35891, 10, -4 },
              { -47104, 10, -4 },
              { -37312, 10, -4 },
              { -47024, 10, -4 },
              { -45482, 10, -4 },
              { -5813, 10, -3 },
              { -66145, 10, -4 },
              { 59997, 10, -4 },
              { 62673, 10, -4 },
              { 82491, 10, -4 },
              { 83537, 10, -4 },
              { 4275, 10, -3 },
              { 42047, 10, -4 },
              { 86146, 10, -4 },
              { 98658, 10, -4 },
              { 87056, 10, -4 },
              { 88135, 10, -4 },
              { 41066, 10, -4 },
              { 39793, 10, -4 },
              { 64693, 10, -4 },
              { 33342, 10, -4 },
              { 19013, 10, -4 },
              { 29043, 10, -4 },
              { -14692, 10, -4 },
              { -5464, 10, -3 },
              { -36822, 10, -4 },
              { -56901, 10, -4 },
              { -41254, 10, -4 },
              { -36634, 10, -4 },
              { -61042, 10, -4 },
              { -76442, 10, -4 }
            },
            y {
              { -1798, 10, -3 },
              { 2533, 10, -3 },
              { 5527, 10, -4 },
              { 7045, 10, -4 },
              { 19534, 10, -4 },
              { -27339, 10, -4 },
              { -10969, 10, -4 },
              { 17511, 10, -4 },
              { 3366, 10, -4 },
              { -8257, 10, -4 },
              { -1056, 10, -3 },
              { 427, 10, -3 },
              { 2604, 10, -4 },
              { 12079, 10, -4 },
              { 4941, 10, -4 },
              { 12402, 10, -4 },
              { -4949, 10, -4 },
              { -6809, 10, -4 },
              { 18004, 10, -4 },
              { 785, 10, -3 },
              { -13846, 10, -4 },
              { -6153, 10, -4 },
              { 3047, 10, -3 },
              { -32483, 10, -4 },
              { -24359, 10, -4 },
              { -46311, 10, -4 },
              { -30476, 10, -4 },
              { -52294, 10, -4 },
              { -44343, 10, -4 },
              { 16559, 10, -4 },
              { 2756, 10, -3 },
              { 39582, 10, -4 },
              { 45784, 10, -4 },
              { 36709, 10, -4 },
              { -17465, 10, -4 },
              { -6436, 10, -4 },
              { -15611, 10, -4 },
              { -17248, 10, -4 },
              { 12836, 10, -4 },
              { -4551, 10, -4 },
              { 7337, 10, -4 },
              { 758, 10, -4 },
              { 2218, 10, -3 },
              { 9087, 10, -4 },
              { 1345, 10, -3 },
              { -3966, 10, -4 },
              { 20542, 10, -4 },
              { 30143, 10, -4 },
              { 39274, 10, -4 },
              { 31661, 10, -4 },
              { -52708, 10, -4 },
              { -24386, 10, -4 },
              { -63108, 10, -4 },
              { -48871, 10, -4 },
              { 7896, 10, -4 },
              { 43698, 10, -4 },
              { 55635, 10, -4 },
              { 36821, 10, -4 }
            },
            z {
              { -5138, 10, -4 },
              { -515, 10, -3 },
              { -4687, 10, -4 },
              { 695, 10, -4 },
              { -1633, 10, -4 },
              { -1337, 10, -4 },
              { 2292, 10, -4 },
              { 2159, 10, -4 },
              { 461, 10, -3 },
              { -3636, 10, -4 },
              { -2539, 10, -4 },
              { 6517, 10, -4 },
              { -3194, 10, -4 },
              { 7964, 10, -4 },
              { -6644, 10, -4 },
              { 9926, 10, -4 },
              { -2179, 10, -4 },
              { -4134, 10, -4 },
              { -3402, 10, -4 },
              { -1103, 10, -4 },
              { -1003, 10, -4 },
              { 772, 10, -4 },
              { -4143, 10, -4 },
              { 15, 10, -3 },
              { 1952, 10, -4 },
              { -9, 10, -3 },
              { 3426, 10, -4 },
              { 1394, 10, -4 },
              { 316, 10, -3 },
              { -1912, 10, -4 },
              { -247, 10, -4 },
              { 5477, 10, -4 },
              { 4104, 10, -4 },
              { -2425, 10, -4 },
              { -627, 10, -4 },
              { -14168, 10, -4 },
              { 694, 10, -3 },
              { -10567, 10, -4 },
              { 12846, 10, -4 },
              { 12175, 10, -4 },
              { -12943, 10, -4 },
              { -2431, 10, -4 },
              { 5678, 10, -4 },
              { 17426, 10, -4 },
              { -1262, 10, -3 },
              { -1267, 10, -3 },
              { 15975, 10, -4 },
              { 2994, 10, -4 },
              { -1852, 10, -4 },
              { -14275, 10, -4 },
              { -1467, 10, -4 },
              { 4821, 10, -4 },
              { 1169, 10, -4 },
              { 433, 10, -3 },
              { -747, 10, -3 },
              { 10115, 10, -4 },
              { 7452, 10, -4 },
              { -5691, 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 "0068FBAA00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 75732, 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 { 56118, 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 {
                  "10050765 1 18265898132668105748",
                  "10319926 262 18342163510644625656",
                  "10411042 1 18050286174762721211",
                  "10940486 97 18261116287299111556",
                  "11136131 41 17899415277828089243",
                  "11297750 10 17984695877842883697",
                  "11443803 9 18187925033176150785",
                  "11445158 3 14201984322677416119",
                  "12107183 9 18262230011505789672",
                  "12788726 201 18045498866653391955",
                  "12977781 61 17916044411439749838",
                  "13008946 267 17620762687020842329",
                  "13248334 5 17546165200074663043",
                  "13540713 4 18129677321856959422",
                  "13540713 5 17969233402682412596",
                  "138480 1 17040638289622778079",
                  "14394314 77 18260544512189768112",
                  "15021287 119 17167868573061027636",
                  "15230672 131 18337669699274830186",
                  "15439362 3 18124877850553506983",
                  "15890870 6 18266737992201164653",
                  "15927050 60 18338514132230640811",
                  "19301679 30 18121223344095972171",
                  "19319366 153 18054502501423471549",
                  "20505436 4 17968374533380962827",
                  "20642791 105 18411702127295180969",
                  "21639891 77 18130227167922793409",
                  "23522609 53 17749970933234411148",
                  "23559900 14 18195238039056187922",
                  "23929065 36 18269260421892144155",
                  "3504750 166 18056482979067755399",
                  "3534868 343 17541103503221562029",
                  "4073 2 18411699881570480470",
                  "4144715 1 18337675342840193000",
                  "4403749 210 18130498739253213486",
                  "4409770 3 18409165546224005275",
                  "5028188 123 18408893954362643244",
                  "563151 97 17981889636280325169",
                  "6009941 240 18343582924348175184",
                  "6086070 43 16415181391761221474",
                  "6376802 90 18341901761677998702",
                  "6669772 16 18197220239804901079",
                  "6691757 9 18341335513527128785",
                  "6698420 124 18128545864114521729",
                  "9831232 110 18271820000028138494",
                  "9896288 288 18334861636386870419"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 65808, 10, -2 },
                  { 2086, 10, -2 },
                  { 671, 10, -2 },
                  { 75, 10, -2 },
                  { 4387, 10, -2 },
                  { 345, 10, -2 },
                  { -5, 10, -2 },
                  { -1033, 10, -2 },
                  { -223, 10, -2 },
                  { -2022, 10, -2 },
                  { -55, 10, -2 },
                  { 5, 10, -1 },
                  { -13, 10, -2 },
                  { 78, 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 { 1472151, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3439, 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,
              8,
              4,
              5,
              14,
              15,
              7,
              11,
              2,
              17,
              12,
              3,
              13,
              10,
              16,
              9,
              18,
              6
            }
          }
        }
      }
    },
    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 -0.57",
          "10 0.14",
          "12 0.14",
          "14 0.14",
          "15 0.3",
          "16 -0.29",
          "17 -0.09",
          "18 0.72",
          "19 0.45",
          "2 -0.28",
          "20 -0.03",
          "21 0.26",
          "22 0.11",
          "23 0.06",
          "24 0.31",
          "25 0.31",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.42",
          "30 0.47",
          "31 0.05",
          "32 -0.15",
          "33 -0.15",
          "34 -0.01",
          "4 0.51",
          "47 0.15",
          "5 -0.58",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.06",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "6 -0.57",
          "7 -0.57",
          "8 -0.65",
          "9 -0.28"
        }
      },
      {
        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 {
          "11",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 6 acceptor",
          "1 8 acceptor",
          "3 4 7 22 cation",
          "5 2 31 32 33 34 rings",
          "5 4 17 20 21 22 rings",
          "6 24 25 26 27 28 29 rings",
          "6 3 5 17 18 19 20 rings",
          "6 6 7 21 22 24 25 rings",
          "6 9 10 11 13 14 16 rings"
        }
      }
    },
    count {
      heavy-atom 34,
      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
    }
  }
}