PC-Compounds ::= {
  {
    id {
      id cid 57382090
    },
    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
      },
      element {
        o,
        o,
        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,
        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,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        17,
        18,
        19,
        19,
        19,
        20,
        21,
        23,
        23,
        24,
        24,
        24,
        25,
        26,
        26,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31
      },
      aid2 {
        11,
        27,
        54,
        8,
        11,
        37,
        17,
        20,
        23,
        20,
        21,
        22,
        24,
        46,
        22,
        25,
        9,
        10,
        32,
        10,
        33,
        34,
        35,
        36,
        12,
        13,
        14,
        16,
        19,
        18,
        38,
        16,
        17,
        18,
        39,
        21,
        40,
        41,
        42,
        43,
        22,
        44,
        25,
        45,
        26,
        47,
        48,
        49,
        27,
        28,
        29,
        30,
        50,
        31,
        51,
        31,
        52,
        53
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { 68431, 10, -4 },
              { -61753, 10, -4 },
              { 68212, 10, -4 },
              { -305, 10, -3 },
              { -16579, 10, -4 },
              { -401, 10, -2 },
              { -24445, 10, -4 },
              { 82466, 10, -4 },
              { 89875, 10, -4 },
              { 88579, 10, -4 },
              { 62005, 10, -4 },
              { 47441, 10, -4 },
              { 40081, 10, -4 },
              { 40864, 10, -4 },
              { 19564, 10, -4 },
              { 26141, 10, -4 },
              { 5154, 10, -4 },
              { 26926, 10, -4 },
              { 46878, 10, -4 },
              { -15971, 10, -4 },
              { -3415, 10, -4 },
              { -27079, 10, -4 },
              { -598, 10, -4 },
              { -51171, 10, -4 },
              { -1121, 10, -3 },
              { -64148, 10, -4 },
              { -68831, 10, -4 },
              { -71524, 10, -4 },
              { -80892, 10, -4 },
              { -83584, 10, -4 },
              { -88268, 10, -4 },
              { 87438, 10, -4 },
              { 84176, 10, -4 },
              { 99576, 10, -4 },
              { 97418, 10, -4 },
              { 82026, 10, -4 },
              { 62482, 10, -4 },
              { 46453, 10, -4 },
              { 20437, 10, -4 },
              { 21972, 10, -4 },
              { 51577, 10, -4 },
              { 5445, 10, -3 },
              { 39795, 10, -4 },
              { -814, 10, -4 },
              { 961, 10, -3 },
              { -41951, 10, -4 },
              { -50824, 10, -4 },
              { -50749, 10, -4 },
              { -9708, 10, -4 },
              { -67997, 10, -4 },
              { -84662, 10, -4 },
              { -89325, 10, -4 },
              { -97658, 10, -4 },
              { -66537, 10, -4 }
            },
            y {
              { 10109, 10, -4 },
              { 3357, 10, -4 },
              { 788, 10, -4 },
              { -2933, 10, -4 },
              { 14737, 10, -4 },
              { -3193, 10, -4 },
              { -20493, 10, -4 },
              { -372, 10, -4 },
              { -12177, 10, -4 },
              { -10446, 10, -4 },
              { 6038, 10, -4 },
              { 6384, 10, -4 },
              { -422, 10, -4 },
              { 13696, 10, -4 },
              { 74, 10, -2 },
              { 87, 10, -4 },
              { 7916, 10, -4 },
              { 14206, 10, -4 },
              { -8316, 10, -4 },
              { 1688, 10, -4 },
              { 18683, 10, -4 },
              { -7622, 10, -4 },
              { -16441, 10, -4 },
              { -12136, 10, -4 },
              { -24636, 10, -4 },
              { -4591, 10, -4 },
              { 2806, 10, -4 },
              { -5045, 10, -4 },
              { 9746, 10, -4 },
              { 1895, 10, -4 },
              { 929, 10, -3 },
              { 9264, 10, -4 },
              { -20125, 10, -4 },
              { -10392, 10, -4 },
              { -751, 10, -3 },
              { -1725, 10, -3 },
              { -2481, 10, -4 },
              { 19092, 10, -4 },
              { -5151, 10, -4 },
              { 19943, 10, -4 },
              { -1627, 10, -4 },
              { -14994, 10, -4 },
              { -14669, 10, -4 },
              { 29118, 10, -4 },
              { -20019, 10, -4 },
              { 6757, 10, -4 },
              { -17638, 10, -4 },
              { -19697, 10, -4 },
              { -35325, 10, -4 },
              { -10743, 10, -4 },
              { 15549, 10, -4 },
              { 1547, 10, -4 },
              { 14695, 10, -4 },
              { 8941, 10, -4 }
            },
            z {
              { -12552, 10, -4 },
              { 22553, 10, -4 },
              { 8661, 10, -4 },
              { -903, 10, -4 },
              { -2425, 10, -4 },
              { -174, 10, -4 },
              { 1261, 10, -4 },
              { 10029, 10, -4 },
              { 4468, 10, -4 },
              { 19317, 10, -4 },
              { -2726, 10, -4 },
              { -2751, 10, -4 },
              { -12451, 10, -4 },
              { 714, 10, -3 },
              { -2366, 10, -4 },
              { -12257, 10, -4 },
              { -2148, 10, -4 },
              { 7332, 10, -4 },
              { -23159, 10, -4 },
              { -1127, 10, -4 },
              { -307, 10, -3 },
              { 14, 10, -4 },
              { 41, 10, -3 },
              { 93, 10, -3 },
              { 1433, 10, -4 },
              { 65, 10, -4 },
              { 10925, 10, -4 },
              { -11766, 10, -4 },
              { 9953, 10, -4 },
              { -12738, 10, -4 },
              { -1877, 10, -4 },
              { 9487, 10, -4 },
              { -188, 10, -4 },
              { -2, 10, -4 },
              { 24845, 10, -4 },
              { 24616, 10, -4 },
              { 16398, 10, -4 },
              { 14746, 10, -4 },
              { -19902, 10, -4 },
              { 1513, 10, -3 },
              { -30439, 10, -4 },
              { -18915, 10, -4 },
              { -28594, 10, -4 },
              { -4176, 10, -4 },
              { 653, 10, -4 },
              { -1154, 10, -4 },
              { 10418, 10, -4 },
              { -7013, 10, -4 },
              { 2511, 10, -4 },
              { -20322, 10, -4 },
              { 18333, 10, -4 },
              { -2195, 10, -3 },
              { -2635, 10, -4 },
              { 2892, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "036B94CA00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 895083, 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 { 50899, 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 {
                  "10076449 9 10737285736085686463",
                  "10162869 55 16486964124613580381",
                  "10429389 143 14333415523651842179",
                  "106641 1 13902186010591175116",
                  "11135926 11 18260540122311555735",
                  "11315181 36 13973969805803597995",
                  "12236239 1 17240764012713689364",
                  "12373685 5 17418368095393648006",
                  "12741549 16 17846491527066546912",
                  "12838862 33 18342447145309585607",
                  "14251764 18 18060142041498855273",
                  "14294032 229 17314499336599603453",
                  "14444916 359 14490469785515852961",
                  "14856354 85 15430039898877084499",
                  "15131766 46 16156268518169632590",
                  "15183329 4 17846223246065026247",
                  "17324776 126 16522189364208480827",
                  "17686467 74 13686294695402803123",
                  "18335252 98 9223237359602620704",
                  "20105231 36 14562528474976240816",
                  "21049683 271 9727631713396779666",
                  "21150785 3 11887954354378346033",
                  "21267235 1 15068620487634285518",
                  "21403212 168 18413387626970320547",
                  "21792934 111 18341323457807298904",
                  "21792961 116 17603575301595646453",
                  "22224240 67 16415479363754808694",
                  "335352 9 18410856598373824845",
                  "335507 130 11025798691584862139",
                  "3633792 109 16702315528744509103",
                  "4073 2 18200595937617163287",
                  "439807 62 18186798068296493914",
                  "4874694 18 17203325611718189759",
                  "5028188 123 12901550152440274275",
                  "5283156 175 17822008705818477348",
                  "5381727 24 18410856591055508003",
                  "5385378 56 18261395508129972539",
                  "54583773 228 12103265153593416576",
                  "59755656 215 18410578366798828191",
                  "6201320 215 18263919939693949773",
                  "6371380 46 18342737463634436987",
                  "6394761 36 18410855473013076697",
                  "99344 41 17489586770596594439",
                  "9937071 3 17313379003723736842"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 60132, 10, -2 },
                  { 3025, 10, -2 },
                  { 168, 10, -2 },
                  { 146, 10, -2 },
                  { 289, 10, -2 },
                  { 44, 10, -2 },
                  { -3, 10, -2 },
                  { 8, 10, -2 },
                  { 67, 10, -1 },
                  { 2, 10, -2 },
                  { 13, 10, -2 },
                  { -109, 10, -2 },
                  { 12, 10, -2 },
                  { -86, 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 { 1324814, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3249, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              42,
              129,
              69,
              123,
              109,
              65,
              95,
              59,
              73,
              21,
              94,
              57,
              20,
              48,
              99,
              89,
              97,
              46,
              127,
              88,
              60,
              22,
              111,
              52,
              50,
              24,
              119,
              112,
              40,
              53,
              66,
              114,
              49,
              16,
              92,
              61,
              62,
              96,
              27,
              77,
              113,
              51,
              67,
              126,
              37,
              83,
              55,
              74,
              118,
              80,
              39,
              11,
              106,
              124,
              68,
              45,
              132,
              90,
              86,
              117,
              17,
              64,
              72,
              93,
              47,
              7,
              19,
              125,
              107,
              78,
              101,
              41,
              29,
              120,
              131,
              115,
              56,
              38,
              116,
              84,
              36,
              26,
              13,
              44,
              8,
              6,
              104,
              35,
              70,
              102,
              14,
              103,
              58,
              100,
              76,
              63,
              15,
              43,
              105,
              32,
              130,
              31,
              128,
              28,
              81,
              108,
              25,
              79,
              98,
              2,
              34,
              87,
              18,
              23,
              110,
              5,
              10,
              82,
              71,
              9,
              121,
              54,
              3,
              122,
              4,
              91,
              12,
              30,
              85,
              33,
              75
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "49",
          "1 -0.57",
          "10 -0.2",
          "11 0.54",
          "12 0.09",
          "13 -0.14",
          "14 -0.15",
          "15 0.05",
          "16 -0.15",
          "17 -0.2",
          "18 -0.15",
          "19 0.14",
          "2 -0.53",
          "20 0.1",
          "21 0.08",
          "22 0.58",
          "23 -0.18",
          "24 0.51",
          "25 0.02",
          "26 -0.14",
          "27 0.08",
          "28 -0.15",
          "29 -0.15",
          "3 -0.58",
          "30 -0.15",
          "31 -0.15",
          "32 0.1",
          "33 0.1",
          "34 0.1",
          "35 0.1",
          "36 0.1",
          "37 0.37",
          "38 0.15",
          "39 0.15",
          "4 0.33",
          "40 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.4",
          "49 0.15",
          "5 -0.57",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.45",
          "6 -0.82",
          "7 -0.62",
          "8 0.05",
          "9 -0.2"
        }
      },
      {
        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 { 76, 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 {
          "10",
          "1 1 acceptor",
          "1 2 donor",
          "1 3 donor",
          "1 6 donor",
          "3 4 5 20 cation",
          "3 6 7 22 cation",
          "5 4 5 17 20 21 rings",
          "6 12 13 14 15 16 18 rings",
          "6 26 27 28 29 30 31 rings",
          "6 4 7 20 22 23 25 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 12
    }
  }
}