PC-Compounds ::= {
  {
    id {
      id cid 68819165
    },
    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
      },
      element {
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        12,
        13,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        27
      },
      aid2 {
        14,
        7,
        10,
        28,
        12,
        14,
        30,
        11,
        23,
        35,
        25,
        27,
        7,
        8,
        14,
        13,
        12,
        15,
        10,
        11,
        16,
        17,
        13,
        18,
        29,
        19,
        31,
        20,
        32,
        21,
        33,
        22,
        34,
        22,
        36,
        21,
        37,
        38,
        39,
        24,
        25,
        26,
        40,
        41,
        27,
        42,
        43
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 6,
        ltop 8,
        lbottom 14,
        right 7,
        rtop 2,
        rbottom 13,
        parity any,
        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
        },
        conformers {
          {
            x {
              { 21553, 10, -4 },
              { -3578, 10, -4 },
              { 38805, 10, -4 },
              { -23518, 10, -4 },
              { -19891, 10, -4 },
              { 17318, 10, -4 },
              { 3892, 10, -4 },
              { 2633, 10, -3 },
              { -24733, 10, -4 },
              { -17629, 10, -4 },
              { -16915, 10, -4 },
              { 39246, 10, -4 },
              { -3445, 10, -4 },
              { 25626, 10, -4 },
              { 24335, 10, -4 },
              { -3876, 10, -3 },
              { -24552, 10, -4 },
              { 50519, 10, -4 },
              { 35619, 10, -4 },
              { -45542, 10, -4 },
              { -38462, 10, -4 },
              { 48585, 10, -4 },
              { -19571, 10, -4 },
              { -11703, 10, -4 },
              { -23366, 10, -4 },
              { -7924, 10, -4 },
              { -1224, 10, -3 },
              { 1223, 10, -4 },
              { 128, 10, -3 },
              { 47065, 10, -4 },
              { 15262, 10, -4 },
              { -44723, 10, -4 },
              { -19115, 10, -4 },
              { 60496, 10, -4 },
              { -32147, 10, -4 },
              { 34408, 10, -4 },
              { -56399, 10, -4 },
              { -43769, 10, -4 },
              { 57179, 10, -4 },
              { -8602, 10, -4 },
              { -29498, 10, -4 },
              { -185, 10, -3 },
              { -9579, 10, -4 }
            },
            y {
              { 3643, 10, -3 },
              { 24369, 10, -4 },
              { 20375, 10, -4 },
              { -121, 10, -2 },
              { -48758, 10, -4 },
              { 12716, 10, -4 },
              { 12868, 10, -4 },
              { 1314, 10, -4 },
              { 12382, 10, -4 },
              { 24482, 10, -4 },
              { -268, 10, -4 },
              { 6523, 10, -4 },
              { 429, 10, -4 },
              { 25054, 10, -4 },
              { -12216, 10, -4 },
              { 12905, 10, -4 },
              { 36594, 10, -4 },
              { -1424, 10, -4 },
              { -20451, 10, -4 },
              { 2504, 10, -3 },
              { 36857, 10, -4 },
              { -15106, 10, -4 },
              { -24934, 10, -4 },
              { -2691, 10, -3 },
              { -36089, 10, -4 },
              { -39797, 10, -4 },
              { -50286, 10, -4 },
              { 33164, 10, -4 },
              { -8656, 10, -4 },
              { 26135, 10, -4 },
              { -1786, 10, -3 },
              { 3929, 10, -4 },
              { 4589, 10, -3 },
              { 2704, 10, -4 },
              { -11624, 10, -4 },
              { -31157, 10, -4 },
              { 25228, 10, -4 },
              { 46262, 10, -4 },
              { -21732, 10, -4 },
              { -1869, 10, -3 },
              { -35193, 10, -4 },
              { -41582, 10, -4 },
              { -60529, 10, -4 }
            },
            z {
              { 3522, 10, -4 },
              { 89, 10, -3 },
              { 189, 10, -3 },
              { -4984, 10, -4 },
              { -5218, 10, -4 },
              { 17, 10, -4 },
              { -455, 10, -4 },
              { -1259, 10, -4 },
              { -1557, 10, -4 },
              { 401, 10, -4 },
              { -3066, 10, -4 },
              { -48, 10, -4 },
              { -2479, 10, -4 },
              { 2065, 10, -4 },
              { -3246, 10, -4 },
              { -1979, 10, -4 },
              { 1863, 10, -4 },
              { -758, 10, -4 },
              { -3996, 10, -4 },
              { -505, 10, -4 },
              { 1411, 10, -4 },
              { -2763, 10, -4 },
              { -1116, 10, -4 },
              { 10177, 10, -4 },
              { -8409, 10, -4 },
              { 13781, 10, -4 },
              { 5823, 10, -4 },
              { 2302, 10, -4 },
              { -5072, 10, -4 },
              { 3007, 10, -4 },
              { -3974, 10, -4 },
              { -3384, 10, -4 },
              { 3367, 10, -4 },
              { 197, 10, -4 },
              { -10287, 10, -4 },
              { -5463, 10, -4 },
              { -845, 10, -4 },
              { 2554, 10, -4 },
              { -3362, 10, -4 },
              { 16565, 10, -4 },
              { -17326, 10, -4 },
              { 2258, 10, -3 },
              { 8213, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "041A18DD00000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1232311, 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 { 6101, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10411042 1 17689998259811154662",
                  "10616163 171 18268148841353486156",
                  "10940486 97 18261402156718079380",
                  "1100329 8 18338230445477083026",
                  "11227688 84 17693655231401141870",
                  "11578080 2 16915921045453948368",
                  "12553582 1 17687198890168902355",
                  "12788726 201 18263634237899090899",
                  "13140716 1 18122058977607298688",
                  "13690498 29 18124619688907433342",
                  "138480 1 17041479415184882215",
                  "140371 6 17977377558423766333",
                  "14178342 30 18266443477455187160",
                  "14790565 3 18194407680086447620",
                  "14866123 147 18410572864403046019",
                  "15927050 60 18196371425339499679",
                  "16719943 64 18265615381858975498",
                  "16728300 4 16740566224416128114",
                  "17859628 97 18120937200568360266",
                  "19319366 153 17532380755809314490",
                  "19591789 44 18194120711745682469",
                  "19930381 70 17689717458890894023",
                  "20028762 73 18272083852141707231",
                  "20775438 99 17407916297374484421",
                  "21033648 29 18340758235204664225",
                  "21133410 171 17402834290091738898",
                  "21478907 32 18195244649290639135",
                  "21796203 349 16748482140830887824",
                  "22849339 104 18267609977555828766",
                  "23366157 5 17396715181274395813",
                  "23558518 356 18189334744083958928",
                  "23559900 14 18343013398726379896",
                  "3178227 256 18194133927888236145",
                  "3298306 158 17975416806788903909",
                  "335352 9 18268147557232579164",
                  "3380486 145 17903369435074048427",
                  "3383291 50 18411133602348050851",
                  "38695281 34 18194681454449936563",
                  "3882209 13 17764546140502100158",
                  "4616759 239 18131057235478576288",
                  "463206 1 17327456329524182598",
                  "5265222 85 18119548556570273236",
                  "5309563 4 17546447142543354574",
                  "532947 4 17908990902681885663",
                  "5385378 56 17763470517582671129",
                  "57091435 65 17471854701683115019",
                  "57307002 29 18191048741099100278",
                  "59025328 239 16981780817248516487",
                  "6138700 20 17763749793314222830",
                  "6443956 14 17472415929713236351",
                  "9709674 26 18341331192778940222"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 52985, 10, -2 },
                  { 855, 10, -2 },
                  { 693, 10, -2 },
                  { 8, 10, -1 },
                  { 401, 10, -2 },
                  { 906, 10, -2 },
                  { -1, 10, -1 },
                  { -676, 10, -2 },
                  { 75, 10, -2 },
                  { -393, 10, -2 },
                  { -105, 10, -2 },
                  { -8, 10, -2 },
                  { 61, 10, -2 },
                  { -7, 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 { 1200626, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2748, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              3,
              15,
              14,
              6,
              5,
              16,
              2,
              8,
              1,
              12,
              7,
              13,
              4,
              11,
              9,
              10
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "43",
          "1 -0.57",
          "10 0.1",
          "11 0.07",
          "12 0.12",
          "13 -0.15",
          "14 0.62",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.6",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 0.1",
          "24 -0.15",
          "25 0.16",
          "26 -0.15",
          "27 0.16",
          "28 0.4",
          "29 0.15",
          "3 -0.55",
          "30 0.37",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.4",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.6",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "5 -0.62",
          "6 -0.01",
          "7 0.1",
          "8 0.03",
          "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 { 24, 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 {
          "12",
          "1 1 acceptor",
          "1 2 cation",
          "1 2 donor",
          "1 3 donor",
          "1 4 cation",
          "1 4 donor",
          "1 5 acceptor",
          "5 3 6 8 12 14 rings",
          "6 2 7 9 10 11 13 rings",
          "6 5 23 24 25 26 27 rings",
          "6 8 12 15 18 19 22 rings",
          "6 9 10 16 17 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 29
    }
  }
}