PC-Compounds ::= {
  {
    id {
      id cid 56642864
    },
    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,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        7,
        7,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        25
      },
      aid2 {
        8,
        3,
        7,
        8,
        6,
        26,
        18,
        19,
        6,
        8,
        9,
        16,
        11,
        14,
        10,
        27,
        13,
        19,
        12,
        28,
        15,
        20,
        18,
        21,
        17,
        29,
        17,
        22,
        30,
        31,
        32,
        33,
        23,
        34,
        35,
        36,
        37,
        24,
        38,
        39,
        40,
        41,
        25,
        42,
        25,
        43,
        44
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 9,
        ltop 5,
        lbottom 27,
        right 10,
        rtop 13,
        rbottom 19,
        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
        },
        conformers {
          {
            x {
              { 3264, 10, -4 },
              { 14288, 10, -4 },
              { 9996, 10, -4 },
              { -52671, 10, -4 },
              { -7636, 10, -4 },
              { -2858, 10, -4 },
              { 26788, 10, -4 },
              { 3705, 10, -4 },
              { -20367, 10, -4 },
              { -30848, 10, -4 },
              { 36441, 10, -4 },
              { 49079, 10, -4 },
              { -32421, 10, -4 },
              { 29774, 10, -4 },
              { 52065, 10, -4 },
              { -9477, 10, -4 },
              { 42413, 10, -4 },
              { -45731, 10, -4 },
              { -4403, 10, -3 },
              { 59259, 10, -4 },
              { -24023, 10, -4 },
              { 65524, 10, -4 },
              { -50865, 10, -4 },
              { -29192, 10, -4 },
              { -42479, 10, -4 },
              { 16338, 10, -4 },
              { -2103, 10, -3 },
              { 34317, 10, -4 },
              { 22955, 10, -4 },
              { -10249, 10, -4 },
              { -19582, 10, -4 },
              { -37, 10, -2 },
              { 4459, 10, -3 },
              { -4587, 10, -3 },
              { 62335, 10, -4 },
              { 6804, 10, -3 },
              { 55341, 10, -4 },
              { -13754, 10, -4 },
              { 6622, 10, -3 },
              { 67585, 10, -4 },
              { 73331, 10, -4 },
              { -61103, 10, -4 },
              { -22877, 10, -4 },
              { -46264, 10, -4 }
            },
            y {
              { -2389, 10, -4 },
              { -7394, 10, -4 },
              { -13901, 10, -4 },
              { -1873, 10, -4 },
              { -14695, 10, -4 },
              { -18352, 10, -4 },
              { -1894, 10, -4 },
              { -7353, 10, -4 },
              { -17091, 10, -4 },
              { -8962, 10, -4 },
              { -27, 10, -2 },
              { 2847, 10, -4 },
              { 3517, 10, -4 },
              { 4461, 10, -4 },
              { 9203, 10, -4 },
              { -26371, 10, -4 },
              { 10007, 10, -4 },
              { 7305, 10, -4 },
              { -11266, 10, -4 },
              { 1848, 10, -4 },
              { 11143, 10, -4 },
              { 15223, 10, -4 },
              { 18976, 10, -4 },
              { 22914, 10, -4 },
              { 26796, 10, -4 },
              { -1865, 10, -3 },
              { -25993, 10, -4 },
              { -7561, 10, -4 },
              { 5534, 10, -4 },
              { -20533, 10, -4 },
              { -29448, 10, -4 },
              { -35428, 10, -4 },
              { 14922, 10, -4 },
              { -2013, 10, -3 },
              { 11814, 10, -4 },
              { -3716, 10, -4 },
              { -3412, 10, -4 },
              { 8472, 10, -4 },
              { 19803, 10, -4 },
              { 23089, 10, -4 },
              { 7569, 10, -4 },
              { 22026, 10, -4 },
              { 29178, 10, -4 },
              { 36004, 10, -4 }
            },
            z {
              { 19549, 10, -4 },
              { -694, 10, -4 },
              { -11985, 10, -4 },
              { 10486, 10, -4 },
              { 1834, 10, -4 },
              { -10173, 10, -4 },
              { 13, 10, -2 },
              { 8409, 10, -4 },
              { 805, 10, -3 },
              { 6847, 10, -4 },
              { -8737, 10, -4 },
              { -6723, 10, -4 },
              { -381, 10, -4 },
              { 13354, 10, -4 },
              { 5331, 10, -4 },
              { -20825, 10, -4 },
              { 15369, 10, -4 },
              { 2174, 10, -4 },
              { 13167, 10, -4 },
              { -17606, 10, -4 },
              { -8264, 10, -4 },
              { 7714, 10, -4 },
              { -3236, 10, -4 },
              { -13723, 10, -4 },
              { -11236, 10, -4 },
              { -18265, 10, -4 },
              { 14246, 10, -4 },
              { -18218, 10, -4 },
              { 21658, 10, -4 },
              { -30054, 10, -4 },
              { -17962, 10, -4 },
              { -2294, 10, -3 },
              { 24817, 10, -4 },
              { 19395, 10, -4 },
              { -20934, 10, -4 },
              { -1417, 10, -3 },
              { -26382, 10, -4 },
              { -10338, 10, -4 },
              { 17642, 10, -4 },
              { 382, 10, -4 },
              { 7139, 10, -4 },
              { -1357, 10, -4 },
              { -1997, 10, -3 },
              { -15599, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "03604D3000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1016017, 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 { 3562, 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 {
                  "10165383 225 17988931085037870715",
                  "10319926 262 18113896014299146538",
                  "105312 117 18273492381622461318",
                  "11135609 149 16556234281314277740",
                  "11552529 35 16227188087254723442",
                  "11595378 159 17313097536377019876",
                  "12107183 9 17027103429516457544",
                  "12236239 1 16443347593466358314",
                  "12390115 104 18336273336402275329",
                  "12403259 415 18343025479925408358",
                  "12596602 18 16225770739288569321",
                  "12633257 1 16298108687469496972",
                  "12892183 10 17749106664869497555",
                  "12969540 114 17847056679445918926",
                  "13257819 101 18342172254501779380",
                  "13402501 40 18411698777242243641",
                  "13911987 19 17775284967284761593",
                  "13965767 371 16229982745734699797",
                  "13994607 96 18187069651520339093",
                  "14251764 30 13469252268432134805",
                  "14341114 328 17168147814543740117",
                  "14739800 52 18114728378945332784",
                  "14747281 78 17484256162817460893",
                  "15183329 4 17274825736196393404",
                  "15209294 21 17313101938576041035",
                  "15238133 3 17822010922137919500",
                  "15880784 105 14201396114063317104",
                  "17870717 6 10735881681543921953",
                  "17980427 23 16877952628957616119",
                  "193927 3 11025793159424378674",
                  "200 152 14764354851178104434",
                  "20645477 56 18201155550517892106",
                  "21033648 144 17203037603985425536",
                  "21033648 29 18272080608961584632",
                  "21756936 100 18260537957441660642",
                  "21859007 373 18341604868712641816",
                  "23379529 103 11886512954964964445",
                  "23557571 272 18262816102753622343",
                  "23559900 14 17971202438686293615",
                  "24771293 8 18261959536700700229",
                  "2838139 119 18338504266574217396",
                  "341906 21 18113618962837803620",
                  "3729539 64 17844826784540970302",
                  "392239 28 16951430839300337313",
                  "4015057 19 16271640200189476506",
                  "508706 21 18341321292763291373",
                  "5104073 3 17968377827884596913",
                  "550186 7 18260555506451432055",
                  "5718773 13 8501786170115247361",
                  "57527585 21 18055611951278893741",
                  "59755656 520 17489874859675123999",
                  "7808743 9 18114179679872785933",
                  "9849439 229 17608642809461353213",
                  "9981440 41 17822295648220056403"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 49368, 10, -2 },
                  { 1412, 10, -2 },
                  { 237, 10, -2 },
                  { 173, 10, -2 },
                  { 12, 10, 0 },
                  { 27, 10, -2 },
                  { -21, 10, -2 },
                  { 864, 10, -2 },
                  { 86, 10, -2 },
                  { -286, 10, -2 },
                  { -11, 10, -1 },
                  { 61, 10, -2 },
                  { -33, 10, -2 },
                  { 201, 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 { 1098663, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2678, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              11,
              7,
              14,
              22,
              16,
              12,
              13,
              21,
              8,
              24,
              5,
              10,
              15,
              23,
              6,
              9,
              4,
              2,
              3,
              18,
              20,
              19,
              17
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "35",
          "1 -0.57",
          "10 -0.01",
          "11 -0.15",
          "12 -0.14",
          "13 0.03",
          "14 -0.15",
          "15 -0.14",
          "16 0.14",
          "17 -0.15",
          "18 0.18",
          "19 0.38",
          "2 -0.16",
          "20 0.14",
          "21 -0.15",
          "22 0.14",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 0.4",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.52",
          "33 0.15",
          "34 0.06",
          "38 0.15",
          "4 -0.63",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "5 0.01",
          "6 -0.04",
          "7 0.12",
          "8 0.62",
          "9 -0.15"
        }
      },
      {
        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 { 2, 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 {
          "7",
          "1 1 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "5 2 3 5 6 8 rings",
          "5 4 10 13 18 19 rings",
          "6 13 18 21 23 24 25 rings",
          "6 7 11 12 14 15 17 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      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 7
    }
  }
}