PC-Compounds ::= {
  {
    id {
      id cid 52326283
    },
    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
      },
      element {
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 3,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28
      },
      aid2 {
        10,
        19,
        27,
        5,
        7,
        30,
        31,
        10,
        12,
        13,
        6,
        8,
        29,
        9,
        11,
        10,
        32,
        33,
        34,
        35,
        36,
        15,
        16,
        14,
        37,
        18,
        38,
        39,
        19,
        40,
        41,
        17,
        20,
        17,
        42,
        43,
        44,
        45,
        46,
        21,
        22,
        23,
        47,
        48,
        49,
        24,
        50,
        25,
        51,
        26,
        52,
        28,
        53,
        28,
        54,
        27,
        55,
        56,
        57
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 3,
        top 8,
        bottom 6,
        below 29,
        parity counterclockwise,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { -12831, 10, -4 },
              { 6828, 10, -4 },
              { 10226, 10, -4 },
              { -17595, 10, -4 },
              { 22952, 10, -4 },
              { 32334, 10, -4 },
              { 2596, 10, -4 },
              { 29249, 10, -4 },
              { 35915, 10, -4 },
              { -9899, 10, -4 },
              { 37441, 10, -4 },
              { -29899, 10, -4 },
              { -13871, 10, -4 },
              { 46127, 10, -4 },
              { 44601, 10, -4 },
              { 30565, 10, -4 },
              { 49707, 10, -4 },
              { -41979, 10, -4 },
              { -5554, 10, -4 },
              { 51608, 10, -4 },
              { -46407, 10, -4 },
              { -48774, 10, -4 },
              { -7796, 10, -4 },
              { -57634, 10, -4 },
              { -59999, 10, -4 },
              { 3964, 10, -4 },
              { 12553, 10, -4 },
              { -64428, 10, -4 },
              { 19837, 10, -4 },
              { 12155, 10, -4 },
              { 4223, 10, -4 },
              { 9036, 10, -4 },
              { -65, 10, -4 },
              { 31471, 10, -4 },
              { 22535, 10, -4 },
              { 38619, 10, -4 },
              { 34684, 10, -4 },
              { -29191, 10, -4 },
              { -31003, 10, -4 },
              { -8506, 10, -4 },
              { -22872, 10, -4 },
              { 47491, 10, -4 },
              { 34397, 10, -4 },
              { 3362, 10, -3 },
              { 19653, 10, -4 },
              { 56479, 10, -4 },
              { 6066, 10, -3 },
              { 44289, 10, -4 },
              { 54091, 10, -4 },
              { -41232, 10, -4 },
              { -45562, 10, -4 },
              { -16735, 10, -4 },
              { -61087, 10, -4 },
              { -65313, 10, -4 },
              { 5931, 10, -4 },
              { 22561, 10, -4 },
              { -73174, 10, -4 }
            },
            y {
              { 1615, 10, -3 },
              { -2405, 10, -3 },
              { 22666, 10, -4 },
              { -2523, 10, -4 },
              { 25244, 10, -4 },
              { 13398, 10, -4 },
              { 10944, 10, -4 },
              { 37878, 10, -4 },
              { 6788, 10, -4 },
              { 8567, 10, -4 },
              { 9108, 10, -4 },
              { -6109, 10, -4 },
              { -11333, 10, -4 },
              { -1794, 10, -4 },
              { -4115, 10, -4 },
              { 11191, 10, -4 },
              { -8406, 10, -4 },
              { 77, 10, -4 },
              { -22943, 10, -4 },
              { -6369, 10, -4 },
              { 12644, 10, -4 },
              { -6745, 10, -4 },
              { -33137, 10, -4 },
              { 18388, 10, -4 },
              { -1003, 10, -4 },
              { -41012, 10, -4 },
              { -3507, 10, -3 },
              { 11565, 10, -4 },
              { 27761, 10, -4 },
              { 21375, 10, -4 },
              { 31015, 10, -4 },
              { 2165, 10, -4 },
              { 13198, 10, -4 },
              { 36923, 10, -4 },
              { 4646, 10, -3 },
              { 40277, 10, -4 },
              { 14152, 10, -4 },
              { -2682, 10, -4 },
              { -16985, 10, -4 },
              { -5819, 10, -4 },
              { -15188, 10, -4 },
              { -9383, 10, -4 },
              { 4942, 10, -4 },
              { 2147, 10, -3 },
              { 10372, 10, -4 },
              { -16902, 10, -4 },
              { -73, 10, -3 },
              { -4969, 10, -4 },
              { -17034, 10, -4 },
              { 18069, 10, -4 },
              { -16604, 10, -4 },
              { -34834, 10, -4 },
              { 2817, 10, -3 },
              { -633, 10, -3 },
              { -4991, 10, -3 },
              { -37322, 10, -4 },
              { 16032, 10, -4 }
            },
            z {
              { 16491, 10, -4 },
              { -8341, 10, -4 },
              { 4031, 10, -4 },
              { 3559, 10, -4 },
              { -3226, 10, -4 },
              { -2934, 10, -4 },
              { -983, 10, -4 },
              { 2585, 10, -4 },
              { -14684, 10, -4 },
              { 7212, 10, -4 },
              { 9316, 10, -4 },
              { 10501, 10, -4 },
              { -7484, 10, -4 },
              { 9817, 10, -4 },
              { -14183, 10, -4 },
              { -27914, 10, -4 },
              { -1932, 10, -4 },
              { 4082, 10, -4 },
              { -285, 10, -3 },
              { 22909, 10, -4 },
              { 8208, 10, -4 },
              { -6009, 10, -4 },
              { 611, 10, -3 },
              { 2243, 10, -4 },
              { -11974, 10, -4 },
              { 6126, 10, -4 },
              { -2827, 10, -4 },
              { -7848, 10, -4 },
              { -13398, 10, -4 },
              { 14065, 10, -4 },
              { 3449, 10, -4 },
              { -259, 10, -4 },
              { -11344, 10, -4 },
              { 13269, 10, -4 },
              { 1401, 10, -4 },
              { -2566, 10, -4 },
              { 18542, 10, -4 },
              { 20901, 10, -4 },
              { 1101, 10, -3 },
              { -15248, 10, -4 },
              { -12356, 10, -4 },
              { -23238, 10, -4 },
              { -36063, 10, -4 },
              { -30127, 10, -4 },
              { -28187, 10, -4 },
              { -1677, 10, -4 },
              { 2537, 10, -3 },
              { 30937, 10, -4 },
              { 2267, 10, -3 },
              { 16071, 10, -4 },
              { -9246, 10, -4 },
              { 11925, 10, -4 },
              { 5459, 10, -4 },
              { -19807, 10, -4 },
              { 11928, 10, -4 },
              { -6212, 10, -4 },
              { -12486, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.04.04"
                },
                value sval "031E6F8B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 638496, 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 { 35522, 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 {
                  "10675989 125 18342461438924551113",
                  "12422481 6 17385719175885736711",
                  "12633257 1 18337945792530327118",
                  "12778500 126 15936689259521823060",
                  "12788726 201 17988657319158613888",
                  "12838862 33 18338784664225890280",
                  "14117953 113 18337387137328060446",
                  "14466204 15 18411415073093097577",
                  "14931854 50 18196679336082342238",
                  "15183329 4 18408041801768623341",
                  "15403338 16 17097194061745856418",
                  "15420108 30 17051924848610899825",
                  "17349148 13 17917726715875186177",
                  "20028762 73 18273491260567347350",
                  "20197701 30 18343298201975164583",
                  "20511986 3 17845360077876619525",
                  "20715895 44 18412258441334017961",
                  "21304304 249 18338793413122342730",
                  "21859007 373 18115566202189535693",
                  "22393880 68 18131346419705375925",
                  "23559900 14 17987532540464802564",
                  "3004659 81 18411704300754731268",
                  "3298306 158 18409732850577977943",
                  "338550 245 18408888412467337404",
                  "340366 18 18114184197814280932",
                  "3680242 22 18336263444792022882",
                  "38695281 34 18201999915645939319",
                  "460360 51 18191030212098520419",
                  "46194498 28 11603082948312632032",
                  "513532 50 17917714552897108670",
                  "59755656 215 18337951195615250117",
                  "6138700 20 18340772537793211006",
                  "8509985 295 18335138687572775406"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 55453, 10, -2 },
                  { 1344, 10, -2 },
                  { 402, 10, -2 },
                  { 166, 10, -2 },
                  { 1357, 10, -2 },
                  { 272, 10, -2 },
                  { -39, 10, -2 },
                  { -556, 10, -2 },
                  { -81, 10, -2 },
                  { -188, 10, -2 },
                  { 42, 10, -2 },
                  { -185, 10, -2 },
                  { -28, 10, -2 },
                  { -69, 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 { 1172437, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3126, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              69,
              14,
              67,
              41,
              63,
              143,
              30,
              110,
              158,
              21,
              131,
              31,
              16,
              154,
              102,
              91,
              129,
              43,
              62,
              7,
              72,
              103,
              36,
              18,
              153,
              23,
              138,
              22,
              106,
              125,
              135,
              8,
              150,
              147,
              98,
              9,
              140,
              149,
              86,
              40,
              65,
              50,
              12,
              139,
              85,
              83,
              142,
              117,
              53,
              80,
              88,
              100,
              151,
              49,
              95,
              132,
              148,
              104,
              93,
              70,
              113,
              25,
              137,
              37,
              124,
              84,
              146,
              76,
              17,
              34,
              52,
              11,
              114,
              20,
              61,
              122,
              64,
              19,
              126,
              155,
              28,
              109,
              96,
              79,
              116,
              78,
              127,
              118,
              68,
              145,
              13,
              94,
              144,
              130,
              2,
              99,
              38,
              42,
              97,
              35,
              156,
              141,
              71,
              27,
              32,
              82,
              73,
              47,
              24,
              54,
              66,
              60,
              44,
              87,
              33,
              5,
              107,
              157,
              48,
              123,
              81,
              75,
              152,
              45,
              57,
              111,
              4,
              112,
              29,
              26,
              15,
              101,
              46,
              108,
              133,
              136,
              115,
              59,
              39,
              10,
              120,
              90,
              51,
              134,
              121,
              119,
              56,
              58,
              89,
              128,
              77,
              92,
              6,
              74,
              55,
              3,
              105
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "40",
          "1 -0.57",
          "10 0.57",
          "11 -0.15",
          "12 0.44",
          "13 0.48",
          "14 -0.14",
          "15 -0.15",
          "16 0.14",
          "17 -0.15",
          "18 -0.14",
          "19 -0.04",
          "2 -0.28",
          "20 0.14",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.01",
          "28 -0.15",
          "3 -0.91",
          "30 0.45",
          "31 0.45",
          "37 0.15",
          "4 -0.66",
          "42 0.15",
          "46 0.15",
          "5 0.65",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "6 -0.14",
          "7 0.56",
          "9 -0.14"
        }
      },
      {
        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 { 9, 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 2 acceptor",
          "1 3 cation",
          "1 3 donor",
          "5 2 19 23 26 27 rings",
          "6 18 21 22 24 25 28 rings",
          "6 6 9 11 14 15 17 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}