PC-Compounds ::= {
  {
    id {
      id cid 54509593
    },
    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
      },
      element {
        o,
        o,
        o,
        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,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        19
      },
      aid2 {
        13,
        14,
        20,
        44,
        20,
        5,
        6,
        21,
        22,
        7,
        23,
        24,
        8,
        25,
        26,
        9,
        27,
        28,
        10,
        29,
        30,
        11,
        31,
        32,
        33,
        34,
        35,
        12,
        36,
        13,
        37,
        38,
        39,
        15,
        16,
        18,
        40,
        19,
        41,
        18,
        19,
        20,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 11,
        ltop 9,
        lbottom 36,
        right 12,
        rtop 13,
        rbottom 37,
        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,
          44
        },
        conformers {
          {
            x {
              { -12994, 10, -4 },
              { -75184, 10, -4 },
              { -75226, 10, -4 },
              { 64705, 10, -4 },
              { 54773, 10, -4 },
              { 78631, 10, -4 },
              { 40766, 10, -4 },
              { 88095, 10, -4 },
              { 30881, 10, -4 },
              { 101862, 10, -4 },
              { 17355, 10, -4 },
              { 6018, 10, -4 },
              { -7438, 10, -4 },
              { -26653, 10, -4 },
              { -32586, 10, -4 },
              { -34618, 10, -4 },
              { -54449, 10, -4 },
              { -46483, 10, -4 },
              { -48516, 10, -4 },
              { -68937, 10, -4 },
              { 60727, 10, -4 },
              { 65508, 10, -4 },
              { 58644, 10, -4 },
              { 54064, 10, -4 },
              { 82717, 10, -4 },
              { 77853, 10, -4 },
              { 36917, 10, -4 },
              { 41491, 10, -4 },
              { 89071, 10, -4 },
              { 8395, 10, -3 },
              { 30058, 10, -4 },
              { 34852, 10, -4 },
              { 101265, 10, -4 },
              { 106429, 10, -4 },
              { 108465, 10, -4 },
              { 16964, 10, -4 },
              { 6404, 10, -4 },
              { -13476, 10, -4 },
              { -6789, 10, -4 },
              { -26428, 10, -4 },
              { -30404, 10, -4 },
              { -50909, 10, -4 },
              { -54342, 10, -4 },
              { -84948, 10, -4 }
            },
            y {
              { 821, 10, -4 },
              { -6404, 10, -4 },
              { 14887, 10, -4 },
              { 281, 10, -3 },
              { -5225, 10, -4 },
              { 3771, 10, -4 },
              { -5964, 10, -4 },
              { 11982, 10, -4 },
              { -13941, 10, -4 },
              { 13248, 10, -4 },
              { -15278, 10, -4 },
              { -10708, 10, -4 },
              { -12123, 10, -4 },
              { 1831, 10, -4 },
              { 13628, 10, -4 },
              { -8937, 10, -4 },
              { 389, 10, -3 },
              { 14658, 10, -4 },
              { -7906, 10, -4 },
              { 496, 10, -3 },
              { 12921, 10, -4 },
              { -1801, 10, -4 },
              { -15393, 10, -4 },
              { -703, 10, -4 },
              { -6305, 10, -4 },
              { 8386, 10, -4 },
              { 4209, 10, -4 },
              { -10524, 10, -4 },
              { 7271, 10, -4 },
              { 22005, 10, -4 },
              { -9236, 10, -4 },
              { -2403, 10, -3 },
              { 18234, 10, -4 },
              { 3407, 10, -4 },
              { 19142, 10, -4 },
              { -2036, 10, -3 },
              { -5701, 10, -4 },
              { -18232, 10, -4 },
              { -17171, 10, -4 },
              { 22044, 10, -4 },
              { -18189, 10, -4 },
              { 23934, 10, -4 },
              { -16505, 10, -4 },
              { -5579, 10, -4 }
            },
            z {
              { 2158, 10, -4 },
              { 3888, 10, -4 },
              { -4072, 10, -4 },
              { 3976, 10, -4 },
              { -4479, 10, -4 },
              { -2296, 10, -4 },
              { 1696, 10, -4 },
              { 6473, 10, -4 },
              { -6882, 10, -4 },
              { 145, 10, -4 },
              { -499, 10, -4 },
              { -6016, 10, -4 },
              { 308, 10, -4 },
              { 1573, 10, -4 },
              { -2923, 10, -4 },
              { 5472, 10, -4 },
              { 379, 10, -4 },
              { -3519, 10, -4 },
              { 4875, 10, -4 },
              { -257, 10, -4 },
              { 5497, 10, -4 },
              { 13898, 10, -4 },
              { -5876, 10, -4 },
              { -14448, 10, -4 },
              { -3725, 10, -4 },
              { -12214, 10, -4 },
              { 3161, 10, -4 },
              { 11653, 10, -4 },
              { 16323, 10, -4 },
              { 8064, 10, -4 },
              { -16757, 10, -4 },
              { -8547, 10, -4 },
              { -9582, 10, -4 },
              { -1308, 10, -4 },
              { 6583, 10, -4 },
              { 9104, 10, -4 },
              { -15659, 10, -4 },
              { -6529, 10, -4 },
              { 10017, 10, -4 },
              { -5974, 10, -4 },
              { 9289, 10, -4 },
              { -7053, 10, -4 },
              { 8061, 10, -4 },
              { 3419, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "033FC01900000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 360908, 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 { 30504, 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 18335137601204772194",
                  "10299344 5 12463573971875921246",
                  "10429389 143 18041271081173013341",
                  "106641 1 17967816067595054130",
                  "10968037 39 18412545389038177399",
                  "11315181 36 18131072619887769427",
                  "11638347 137 16588301666929827370",
                  "12498461 61 12468644949500288097",
                  "12643181 29 9511456723711613988",
                  "13668630 136 9799693697486311190",
                  "13673619 4 9007057963904144582",
                  "14123256 10 17489588957182768600",
                  "14251764 18 17603587430609579494",
                  "14251764 46 18410573985162000658",
                  "14344974 52 16845282900412536594",
                  "14428016 248 17560808727407535113",
                  "14428016 86 18272653438062232494",
                  "14729087 3 18334857203547233134",
                  "155225 1 18342175566375589064",
                  "15690457 1 12251902612083864024",
                  "1754911 235 17418091018600240340",
                  "1818759 1 10809340023826809120",
                  "20281389 69 18408602557547059590",
                  "20735858 18 15357695289006441858",
                  "21150785 3 15985105215312295054",
                  "21365058 27 16200433567937444559",
                  "22224240 67 17167861972244705258",
                  "23035841 295 11671777157159696079",
                  "23559900 14 18409445891476507249",
                  "246663 6 9367347042162957564",
                  "4325135 7 18272931626697937071",
                  "5470011 282 12679459812268908016",
                  "559249 180 12180139687199370009",
                  "5758199 1 17821446864088152514",
                  "59682541 35 18334860545089902930",
                  "636775 72 18337954485560900161",
                  "636775 8 14692279686872152461",
                  "9953998 17 17676488367124691426"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 39398, 10, -2 },
                  { 308, 10, -1 },
                  { 158, 10, -2 },
                  { 75, 10, -2 },
                  { 4916, 10, -2 },
                  { 9, 10, -2 },
                  { 0, 10, 0 },
                  { 1636, 10, -2 },
                  { 217, 10, -2 },
                  { 9, 10, -2 },
                  { -13, 10, -2 },
                  { 17, 10, -2 },
                  { -3, 10, -2 },
                  { 12, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 781515, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2347, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              7,
              24,
              17,
              11,
              33,
              31,
              8,
              22,
              26,
              21,
              3,
              36,
              32,
              29,
              9,
              1,
              39,
              14,
              38,
              12,
              18,
              27,
              28,
              19,
              16,
              40,
              34,
              6,
              23,
              10,
              20,
              4,
              15,
              30,
              5,
              25,
              37,
              13,
              35
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "21",
          "1 -0.36",
          "11 -0.29",
          "12 -0.29",
          "13 0.42",
          "14 0.08",
          "15 -0.15",
          "16 -0.15",
          "17 0.09",
          "18 -0.15",
          "19 -0.15",
          "2 -0.65",
          "20 0.63",
          "3 -0.57",
          "36 0.15",
          "37 0.15",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.5",
          "9 0.14"
        }
      },
      {
        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 { 1, 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 {
          "6",
          "1 1 acceptor",
          "1 10 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "3 2 3 20 anion",
          "6 14 15 16 17 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      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 1
    }
  }
}