PC-Compounds ::= {
  {
    id {
      id cid 22997362
    },
    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
      },
      element {
        cl,
        o,
        o,
        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,
        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,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        27,
        29,
        29,
        29
      },
      aid2 {
        28,
        10,
        11,
        20,
        27,
        21,
        29,
        8,
        9,
        12,
        12,
        18,
        16,
        18,
        10,
        30,
        31,
        11,
        32,
        33,
        13,
        34,
        14,
        35,
        15,
        36,
        37,
        38,
        39,
        40,
        41,
        16,
        17,
        19,
        20,
        42,
        22,
        21,
        43,
        21,
        23,
        24,
        25,
        44,
        26,
        45,
        28,
        46,
        28,
        47,
        48,
        49,
        50,
        51,
        52,
        53
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 2,
        top 8,
        bottom 13,
        below 34,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 2,
        top 9,
        bottom 14,
        below 35,
        parity any,
        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
        },
        conformers {
          {
            x {
              { -7738, 10, -3 },
              { 25317, 10, -4 },
              { 41187, 10, -4 },
              { 24196, 10, -4 },
              { 10385, 10, -4 },
              { -10958, 10, -4 },
              { -13681, 10, -4 },
              { 8793, 10, -4 },
              { 14832, 10, -4 },
              { 21468, 10, -4 },
              { 2747, 10, -3 },
              { 2361, 10, -4 },
              { 32956, 10, -4 },
              { 31394, 10, -4 },
              { 8369, 10, -4 },
              { -33, 10, -3 },
              { 22312, 10, -4 },
              { -18269, 10, -4 },
              { 5312, 10, -4 },
              { 27677, 10, -4 },
              { 19166, 10, -4 },
              { -32571, 10, -4 },
              { -38402, 10, -4 },
              { -40596, 10, -4 },
              { -52259, 10, -4 },
              { -54453, 10, -4 },
              { 49179, 10, -4 },
              { -60284, 10, -4 },
              { 26808, 10, -4 },
              { 304, 10, -4 },
              { 6555, 10, -4 },
              { 16908, 10, -4 },
              { 6758, 10, -4 },
              { 19086, 10, -4 },
              { 35846, 10, -4 },
              { 4193, 10, -3 },
              { 30314, 10, -4 },
              { 35654, 10, -4 },
              { 4042, 10, -3 },
              { 33312, 10, -4 },
              { 23536, 10, -4 },
              { 28586, 10, -4 },
              { -1201, 10, -4 },
              { -32432, 10, -4 },
              { -36353, 10, -4 },
              { -5667, 10, -3 },
              { -60584, 10, -4 },
              { 47536, 10, -4 },
              { 47811, 10, -4 },
              { 5965, 10, -3 },
              { 34198, 10, -4 },
              { 17566, 10, -4 },
              { 30838, 10, -4 }
            },
            y {
              { 3593, 10, -4 },
              { 41405, 10, -4 },
              { -22599, 10, -4 },
              { -44586, 10, -4 },
              { 17628, 10, -4 },
              { 814, 10, -3 },
              { -15783, 10, -4 },
              { 27501, 10, -4 },
              { 23127, 10, -4 },
              { 35985, 10, -4 },
              { 31503, 10, -4 },
              { 6195, 10, -4 },
              { 28519, 10, -4 },
              { 38778, 10, -4 },
              { -6347, 10, -4 },
              { -1737, 10, -3 },
              { -8127, 10, -4 },
              { -3118, 10, -4 },
              { -30087, 10, -4 },
              { -20949, 10, -4 },
              { -31939, 10, -4 },
              { -1496, 10, -4 },
              { 9936, 10, -4 },
              { -11356, 10, -4 },
              { 1151, 10, -3 },
              { -9783, 10, -4 },
              { -10788, 10, -4 },
              { 165, 10, -3 },
              { -5114, 10, -3 },
              { 33993, 10, -4 },
              { 22612, 10, -4 },
              { 15114, 10, -4 },
              { 29312, 10, -4 },
              { 44597, 10, -4 },
              { 25086, 10, -4 },
              { 34792, 10, -4 },
              { 25831, 10, -4 },
              { 1933, 10, -3 },
              { 44765, 10, -4 },
              { 31735, 10, -4 },
              { 45739, 10, -4 },
              { 689, 10, -4 },
              { -38811, 10, -4 },
              { 17756, 10, -4 },
              { -20334, 10, -4 },
              { 2046, 10, -3 },
              { -17535, 10, -4 },
              { -4529, 10, -4 },
              { -5261, 10, -4 },
              { -13982, 10, -4 },
              { -45557, 10, -4 },
              { -52286, 10, -4 },
              { -61072, 10, -4 }
            },
            z {
              { 824, 10, -4 },
              { 635, 10, -4 },
              { -219, 10, -3 },
              { -2818, 10, -4 },
              { 32, 10, -4 },
              { -6, 10, -4 },
              { -967, 10, -4 },
              { -10713, 10, -4 },
              { 12865, 10, -4 },
              { -12035, 10, -4 },
              { 10726, 10, -4 },
              { -31, 10, -3 },
              { -18799, 10, -4 },
              { 23525, 10, -4 },
              { -938, 10, -4 },
              { -1256, 10, -4 },
              { -1245, 10, -4 },
              { -354, 10, -4 },
              { -1884, 10, -4 },
              { -1874, 10, -4 },
              { -2194, 10, -4 },
              { -72, 10, -4 },
              { -5535, 10, -4 },
              { 5668, 10, -4 },
              { -526, 10, -3 },
              { 5945, 10, -4 },
              { -1825, 10, -4 },
              { 48, 10, -3 },
              { 9575, 10, -4 },
              { -8214, 10, -4 },
              { -20275, 10, -4 },
              { 20059, 10, -4 },
              { 16986, 10, -4 },
              { -18392, 10, -4 },
              { 7772, 10, -4 },
              { -19034, 10, -4 },
              { -29076, 10, -4 },
              { -13543, 10, -4 },
              { 21888, 10, -4 },
              { 31676, 10, -4 },
              { 26659, 10, -4 },
              { -95, 10, -3 },
              { -2152, 10, -4 },
              { -10168, 10, -4 },
              { 10101, 10, -4 },
              { -9573, 10, -4 },
              { 1047, 10, -3 },
              { -10662, 10, -4 },
              { 7533, 10, -4 },
              { -2112, 10, -4 },
              { 15407, 10, -4 },
              { 15328, 10, -4 },
              { 7416, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "015EE97200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 120193, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 45853, 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 {
                  "10411042 1 18049442539341693695",
                  "10673678 19 17823442511561603574",
                  "1100329 8 18340488967051963814",
                  "11421498 54 12685099125048947543",
                  "12166972 35 18201436918579337251",
                  "12422481 6 18043505382762751320",
                  "12730499 353 18266190590023151273",
                  "12788726 201 16967433904377000027",
                  "13004483 165 17977939086168142447",
                  "131258 43 17983321247864530654",
                  "13140716 1 18267862963708730162",
                  "13533116 47 18412829080228614209",
                  "13757389 114 17397844847382845805",
                  "138480 1 18337674109398517327",
                  "13955234 65 18411983572470735003",
                  "13965767 371 18046603862459402872",
                  "140371 6 18339653230476499587",
                  "14170010 4 18412823577705562593",
                  "14178342 30 17474095979465150512",
                  "14790565 3 17977110380933975231",
                  "14955137 171 18341899554312546446",
                  "15042514 8 17546165203810188339",
                  "15081414 286 18268719315847490959",
                  "15230672 131 18121216744055499560",
                  "15439362 3 18267304412303142100",
                  "15927050 60 18054506082961778046",
                  "16988056 13 18265319634600725021",
                  "17913733 40 18197792204878586203",
                  "17980427 23 17630328541529960681",
                  "17980427 26 17915444198286939660",
                  "1813 80 18057053406268420103",
                  "18785283 64 18334857255171308205",
                  "1979834 28 18261673791930294349",
                  "20505436 4 17389099259456401848",
                  "20642791 178 18189620630318941940",
                  "21049683 271 18335710394869652476",
                  "21120745 212 17695366784626862710",
                  "21133410 127 17968092092744869933",
                  "22182313 1 18115004356390401653",
                  "23558518 356 17904188575384431170",
                  "23559900 14 18334575742156992355",
                  "24771293 8 18201139041085469834",
                  "24771750 20 18189068631820099492",
                  "249057 25 17774725252555142105",
                  "249999 5 18412261761786921019",
                  "283562 15 16394357396939804213",
                  "3004659 81 17752493057404028091",
                  "3091708 16 9216278550647388146",
                  "3178227 256 18337967752086519914",
                  "3298306 158 18197223761071447813",
                  "3380486 145 17905346030041458048",
                  "3421961 26 18410292480547786841",
                  "350125 39 18409733975769992181",
                  "4409770 3 17036129204710682909",
                  "469060 322 18120666734436803056",
                  "5104073 3 18409736197058979459",
                  "5265222 85 17544208529055254724",
                  "5385378 56 18412267263761762313",
                  "57124632 79 18340480183368927633",
                  "6443956 14 18412825763986561944",
                  "6679774 75 18114733962946117354",
                  "67856867 119 18343018904979298603",
                  "77188 2 18194120707376972750",
                  "7808743 9 17544759392073996757",
                  "79837 15 17689988355584766074",
                  "9849439 229 18052252096762234929",
                  "9896288 288 17115770672128440968",
                  "9962374 69 18411128131535674351",
                  "9981440 41 18049999188978278579"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 56613, 10, -2 },
                  { 1195, 10, -2 },
                  { 62, 10, -1 },
                  { 122, 10, -2 },
                  { 2711, 10, -2 },
                  { 205, 10, -2 },
                  { 29, 10, -2 },
                  { -107, 10, -2 },
                  { 52, 10, -2 },
                  { -1196, 10, -2 },
                  { 99, 10, -2 },
                  { -136, 10, -2 },
                  { -151, 10, -2 },
                  { 72, 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 { 1221589, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3144, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              3,
              5,
              13,
              6,
              2,
              4,
              11,
              9,
              8,
              7,
              12,
              10
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "31",
          "1 -0.18",
          "10 0.28",
          "11 0.28",
          "12 0.41",
          "16 0.31",
          "17 -0.15",
          "18 0.62",
          "19 -0.15",
          "2 -0.56",
          "20 0.08",
          "21 0.08",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 0.28",
          "28 0.18",
          "29 0.28",
          "3 -0.36",
          "4 -0.36",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.84",
          "6 -0.62",
          "7 -0.62",
          "8 0.37",
          "9 0.37"
        }
      },
      {
        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 { 52, 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 {
          "9",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 5 6 12 cation",
          "3 6 7 18 cation",
          "6 15 16 17 19 20 21 rings",
          "6 2 5 8 9 10 11 rings",
          "6 22 23 24 25 26 28 rings",
          "6 6 7 12 15 16 18 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}