PC-Compounds ::= {
  {
    id {
      id cid 57183239
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        16,
        18,
        19,
        42,
        19,
        6,
        8,
        29,
        17,
        18,
        7,
        25,
        26,
        9,
        27,
        28,
        10,
        12,
        19,
        30,
        31,
        11,
        32,
        13,
        15,
        14,
        33,
        14,
        34,
        35,
        20,
        36,
        17,
        21,
        22,
        20,
        37,
        23,
        38,
        24,
        39,
        24,
        40,
        41
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 15,
        ltop 11,
        lbottom 36,
        right 20,
        rtop 18,
        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
        },
        conformers {
          {
            x {
              { -33539, 10, -4 },
              { 65668, 10, -4 },
              { 74769, 10, -4 },
              { 36323, 10, -4 },
              { -39839, 10, -4 },
              { 50272, 10, -4 },
              { 58907, 10, -4 },
              { 26087, 10, -4 },
              { 58292, 10, -4 },
              { 12852, 10, -4 },
              { 2555, 10, -4 },
              { 29023, 10, -4 },
              { 5492, 10, -4 },
              { 18725, 10, -4 },
              { -11247, 10, -4 },
              { -50093, 10, -4 },
              { -51536, 10, -4 },
              { -2982, 10, -3 },
              { 6721, 10, -3 },
              { -15806, 10, -4 },
              { -61015, 10, -4 },
              { -64376, 10, -4 },
              { -73612, 10, -4 },
              { -75293, 10, -4 },
              { 53576, 10, -4 },
              { 51874, 10, -4 },
              { 5589, 10, -3 },
              { 6931, 10, -3 },
              { 33676, 10, -4 },
              { 48062, 10, -4 },
              { 61414, 10, -4 },
              { 10949, 10, -4 },
              { 39176, 10, -4 },
              { -2402, 10, -4 },
              { 21008, 10, -4 },
              { -18296, 10, -4 },
              { -895, 10, -3 },
              { -59777, 10, -4 },
              { -65803, 10, -4 },
              { -82199, 10, -4 },
              { -85167, 10, -4 },
              { 71342, 10, -4 }
            },
            y {
              { 16845, 10, -4 },
              { 34877, 10, -4 },
              { 26968, 10, -4 },
              { -5602, 10, -4 },
              { -5707, 10, -4 },
              { -9193, 10, -4 },
              { 3183, 10, -4 },
              { -14822, 10, -4 },
              { 13531, 10, -4 },
              { -1049, 10, -3 },
              { -19773, 10, -4 },
              { -2844, 10, -3 },
              { -33391, 10, -4 },
              { -37724, 10, -4 },
              { -15261, 10, -4 },
              { 14376, 10, -4 },
              { 1687, 10, -4 },
              { 1253, 10, -4 },
              { 25515, 10, -4 },
              { -325, 10, -3 },
              { 23041, 10, -4 },
              { -245, 10, -3 },
              { 18702, 10, -4 },
              { 6126, 10, -4 },
              { -14109, 10, -4 },
              { -16109, 10, -4 },
              { 7954, 10, -4 },
              { -27, 10, -4 },
              { 4123, 10, -4 },
              { 17266, 10, -4 },
              { 8874, 10, -4 },
              { 204, 10, -4 },
              { -32252, 10, -4 },
              { -40776, 10, -4 },
              { -48328, 10, -4 },
              { -22326, 10, -4 },
              { 3793, 10, -4 },
              { 32874, 10, -4 },
              { -12254, 10, -4 },
              { 25255, 10, -4 },
              { 2922, 10, -4 },
              { 42727, 10, -4 }
            },
            z {
              { -7625, 10, -4 },
              { 12476, 10, -4 },
              { -6757, 10, -4 },
              { -2767, 10, -4 },
              { 3187, 10, -4 },
              { -3686, 10, -4 },
              { -6128, 10, -4 },
              { -1246, 10, -4 },
              { 5142, 10, -4 },
              { -439, 10, -4 },
              { 1094, 10, -4 },
              { -519, 10, -4 },
              { 1821, 10, -4 },
              { 1012, 10, -4 },
              { 1933, 10, -4 },
              { -3481, 10, -4 },
              { 2211, 10, -4 },
              { -1658, 10, -4 },
              { 2747, 10, -4 },
              { -2348, 10, -4 },
              { -5148, 10, -4 },
              { 6375, 10, -4 },
              { -943, 10, -4 },
              { 4745, 10, -4 },
              { 5541, 10, -4 },
              { -12043, 10, -4 },
              { -15545, 10, -4 },
              { -7501, 10, -4 },
              { -3873, 10, -4 },
              { 6293, 10, -4 },
              { 14557, 10, -4 },
              { -794, 10, -4 },
              { -1079, 10, -4 },
              { 3004, 10, -4 },
              { 1579, 10, -4 },
              { 6268, 10, -4 },
              { -6981, 10, -4 },
              { -9581, 10, -4 },
              { 10832, 10, -4 },
              { -2142, 10, -4 },
              { 7957, 10, -4 },
              { 10924, 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 "03688C0700000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 616714, 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 { 458, 10, -1 }
              },
              {
                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 18113620101014556816",
                  "10050765 1 18410293627431974114",
                  "10411042 1 17689717459804582414",
                  "10595046 47 18338797785467413835",
                  "10673678 19 18413112753606302546",
                  "10835480 77 18189332369484230101",
                  "11374522 155 18187933936005844725",
                  "12730499 353 18337958891569267210",
                  "12821665 9 18341044203571130615",
                  "13248334 5 18194120721054250178",
                  "13540713 4 18265072339385601834",
                  "14168556 18 18336269054562636755",
                  "14461889 52 17967824838124397851",
                  "14556957 393 16701753691013817784",
                  "14565420 104 18260264136234289482",
                  "14598715 104 17749379322726866189",
                  "14617042 71 18341901762580176241",
                  "14931854 50 17846789511738916960",
                  "15152005 290 18338236081006853956",
                  "15198563 99 17552351499064174974",
                  "15475509 35 16009583539803484762",
                  "16126227 98 18340206392035617452",
                  "17844677 252 18048886200028035151",
                  "19427546 62 18408887304519768866",
                  "20058555 10 18410292471684377189",
                  "20691028 202 18337953519266650604",
                  "21521721 280 18341898493186222347",
                  "21585481 104 15410353099689042984",
                  "22224240 67 18259703406541446459",
                  "23389318 12 18342164593409362223",
                  "23522609 53 17488473979678570689",
                  "23559900 14 18334011654512367985",
                  "23569914 2 17245223532533396909",
                  "25269216 80 16987990730426019807",
                  "270888 7 18410854395672637134",
                  "2748736 6 18410565215414087492",
                  "2838139 119 18411411805071124998",
                  "3246875 12 18335985341433042219",
                  "34797466 226 18059017172875021471",
                  "3627633 1 17618223253395211934",
                  "3918712 181 18342731949382609336",
                  "4073 2 18041009401890772715",
                  "445580 126 18342167870136651210",
                  "5080951 261 16443624727081095987",
                  "5104073 3 17970073232345184155",
                  "5109719 28 18410301323453102008",
                  "5219985 13 18410574024518781438",
                  "531348 171 8430304733397242201",
                  "56633871 153 11025798721365056672",
                  "5718773 13 9223241741044119608",
                  "59682541 35 18187092767371942603",
                  "59682541 52 16916797254049211174",
                  "6327066 14 18339363067360944462",
                  "6697151 62 17250586804567898263",
                  "9849439 229 18261679263839403286"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 47606, 10, -2 },
                  { 2306, 10, -2 },
                  { 411, 10, -2 },
                  { 79, 10, -2 },
                  { 167, 10, -2 },
                  { 57, 10, -2 },
                  { 3, 10, -2 },
                  { -2527, 10, -2 },
                  { 161, 10, -2 },
                  { -791, 10, -2 },
                  { 43, 10, -2 },
                  { -23, 10, -2 },
                  { -31, 10, -2 },
                  { 166, 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 { 1006027, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2672, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              97,
              103,
              149,
              59,
              114,
              19,
              58,
              84,
              107,
              16,
              113,
              80,
              106,
              133,
              150,
              28,
              23,
              158,
              6,
              154,
              82,
              64,
              92,
              63,
              45,
              57,
              136,
              44,
              129,
              109,
              72,
              70,
              14,
              60,
              83,
              105,
              33,
              89,
              131,
              85,
              152,
              67,
              100,
              94,
              120,
              147,
              37,
              9,
              115,
              8,
              123,
              47,
              139,
              99,
              104,
              65,
              148,
              135,
              111,
              112,
              79,
              15,
              20,
              54,
              36,
              21,
              155,
              66,
              71,
              88,
              17,
              35,
              140,
              96,
              93,
              77,
              145,
              24,
              141,
              3,
              125,
              142,
              39,
              108,
              110,
              51,
              146,
              40,
              116,
              5,
              55,
              25,
              27,
              62,
              46,
              122,
              90,
              126,
              7,
              13,
              132,
              157,
              49,
              101,
              53,
              156,
              61,
              41,
              121,
              22,
              18,
              32,
              11,
              48,
              10,
              130,
              30,
              38,
              56,
              52,
              95,
              43,
              73,
              87,
              68,
              34,
              50,
              4,
              74,
              31,
              127,
              143,
              128,
              144,
              151,
              69,
              1,
              78,
              134,
              102,
              12,
              86,
              124,
              118,
              91,
              75,
              137,
              29,
              119,
              42,
              81,
              153,
              76,
              138,
              26,
              98,
              117
            }
          }
        }
      }
    },
    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 -0.08",
          "10 -0.15",
          "11 0.03",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.18",
          "16 0.04",
          "17 0.23",
          "18 0.33",
          "19 0.66",
          "2 -0.65",
          "20 -0.11",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "29 0.4",
          "3 -0.57",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.87",
          "40 0.15",
          "41 0.15",
          "42 0.5",
          "5 -0.57",
          "6 0.37",
          "8 0.1",
          "9 0.06"
        }
      },
      {
        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 { 7, 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 {
          "9",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "1 5 acceptor",
          "3 2 3 19 anion",
          "5 1 5 16 17 18 rings",
          "6 16 17 21 22 23 24 rings",
          "6 8 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      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
    }
  }
}