PC-Compounds ::= {
  {
    id {
      id cid 10250276
    },
    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
      },
      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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        30
      },
      aid2 {
        10,
        11,
        15,
        5,
        7,
        8,
        6,
        9,
        14,
        6,
        31,
        32,
        33,
        34,
        10,
        35,
        36,
        11,
        37,
        38,
        12,
        16,
        39,
        40,
        41,
        42,
        13,
        17,
        14,
        15,
        43,
        18,
        20,
        44,
        21,
        45,
        19,
        23,
        22,
        26,
        21,
        46,
        47,
        24,
        27,
        25,
        48,
        25,
        28,
        49,
        29,
        50,
        30,
        51,
        52,
        53,
        54,
        30,
        55,
        56
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        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,
          55,
          56
        },
        conformers {
          {
            x {
              { -66967, 10, -4 },
              { 26379, 10, -4 },
              { -40433, 10, -4 },
              { -13916, 10, -4 },
              { -29682, 10, -4 },
              { -24759, 10, -4 },
              { -51935, 10, -4 },
              { -44617, 10, -4 },
              { -15324, 10, -4 },
              { -6306, 10, -3 },
              { -55922, 10, -4 },
              { -2482, 10, -4 },
              { 6111, 10, -4 },
              { -663, 10, -4 },
              { 20995, 10, -4 },
              { -26866, 10, -4 },
              { -1064, 10, -4 },
              { 29184, 10, -4 },
              { 32877, 10, -4 },
              { -25213, 10, -4 },
              { -1252, 10, -3 },
              { 40847, 10, -4 },
              { 33293, 10, -4 },
              { 44891, 10, -4 },
              { 41133, 10, -4 },
              { 28832, 10, -4 },
              { 44538, 10, -4 },
              { 53321, 10, -4 },
              { 32593, 10, -4 },
              { 40431, 10, -4 },
              { -32955, 10, -4 },
              { -21293, 10, -4 },
              { -21058, 10, -4 },
              { -32426, 10, -4 },
              { -55685, 10, -4 },
              { -49508, 10, -4 },
              { -36211, 10, -4 },
              { -48051, 10, -4 },
              { -59995, 10, -4 },
              { -71861, 10, -4 },
              { -59458, 10, -4 },
              { -52612, 10, -4 },
              { 2403, 10, -4 },
              { -36796, 10, -4 },
              { 8693, 10, -4 },
              { -33975, 10, -4 },
              { -1149, 10, -3 },
              { 30449, 10, -4 },
              { 44225, 10, -4 },
              { 22723, 10, -4 },
              { 50645, 10, -4 },
              { 55501, 10, -4 },
              { 48153, 10, -4 },
              { 62949, 10, -4 },
              { 29403, 10, -4 },
              { 43352, 10, -4 }
            },
            y {
              { -27631, 10, -4 },
              { 26701, 10, -4 },
              { -17518, 10, -4 },
              { 8445, 10, -4 },
              { -8478, 10, -4 },
              { -468, 10, -4 },
              { -9971, 10, -4 },
              { -25997, 10, -4 },
              { 2145, 10, -3 },
              { -19606, 10, -4 },
              { -3525, 10, -3 },
              { 26434, 10, -4 },
              { 15963, 10, -4 },
              { 5045, 10, -4 },
              { 1622, 10, -3 },
              { 29105, 10, -4 },
              { 39704, 10, -4 },
              { 4642, 10, -4 },
              { -5089, 10, -4 },
              { 4224, 10, -3 },
              { 4748, 10, -3 },
              { -16037, 10, -4 },
              { 3596, 10, -4 },
              { -16931, 10, -4 },
              { -7168, 10, -4 },
              { -4194, 10, -4 },
              { -25768, 10, -4 },
              { -28244, 10, -4 },
              { -13953, 10, -4 },
              { -2472, 10, -3 },
              { -1716, 10, -4 },
              { -14307, 10, -4 },
              { -7169, 10, -4 },
              { 5837, 10, -4 },
              { -2996, 10, -4 },
              { -4291, 10, -4 },
              { -32089, 10, -4 },
              { -19783, 10, -4 },
              { -26102, 10, -4 },
              { -13983, 10, -4 },
              { -4114, 10, -3 },
              { -4228, 10, -3 },
              { -4844, 10, -4 },
              { 25116, 10, -4 },
              { 44054, 10, -4 },
              { 48453, 10, -4 },
              { 57722, 10, -4 },
              { 11124, 10, -4 },
              { -7793, 10, -4 },
              { 4052, 10, -4 },
              { -34347, 10, -4 },
              { -27304, 10, -4 },
              { -378, 10, -2 },
              { -28476, 10, -4 },
              { -13143, 10, -4 },
              { -32312, 10, -4 }
            },
            z {
              { -596, 10, -4 },
              { -2252, 10, -4 },
              { 1356, 10, -4 },
              { 5823, 10, -4 },
              { -2676, 10, -4 },
              { 9342, 10, -4 },
              { 6522, 10, -4 },
              { -9894, 10, -4 },
              { 1531, 10, -4 },
              { 10552, 10, -4 },
              { -5484, 10, -4 },
              { -765, 10, -4 },
              { 233, 10, -3 },
              { 632, 10, -3 },
              { 152, 10, -3 },
              { -475, 10, -4 },
              { -5281, 10, -4 },
              { 5003, 10, -4 },
              { -4426, 10, -4 },
              { -4959, 10, -4 },
              { -733, 10, -3 },
              { -315, 10, -4 },
              { 18295, 10, -4 },
              { 13105, 10, -4 },
              { 22338, 10, -4 },
              { -17845, 10, -4 },
              { -9745, 10, -4 },
              { 18123, 10, -4 },
              { -2708, 10, -3 },
              { -23037, 10, -4 },
              { -10689, 10, -4 },
              { -6699, 10, -4 },
              { 17208, 10, -4 },
              { 13907, 10, -4 },
              { -1081, 10, -4 },
              { 15534, 10, -4 },
              { -13406, 10, -4 },
              { -18267, 10, -4 },
              { 18843, 10, -4 },
              { 13836, 10, -4 },
              { -14008, 10, -4 },
              { 2258, 10, -4 },
              { 9466, 10, -4 },
              { 1294, 10, -4 },
              { -7215, 10, -4 },
              { -6628, 10, -4 },
              { -10816, 10, -4 },
              { 25607, 10, -4 },
              { 32739, 10, -4 },
              { -21436, 10, -4 },
              { -7052, 10, -4 },
              { 28821, 10, -4 },
              { 16747, 10, -4 },
              { 12912, 10, -4 },
              { -3743, 10, -3 },
              { -30234, 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 "009C682400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 832468, 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 { 45793, 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 {
                  "10258939 38 18191000469698500888",
                  "10622 236 17823126822860121138",
                  "10928967 22 18336560334253651091",
                  "11796584 16 17834680392830222478",
                  "11991303 11 17679022600436996045",
                  "12107183 9 18341344379220082785",
                  "12166972 35 17603861196162873818",
                  "12342043 65 17488196906563823046",
                  "12422481 6 17917443003710793423",
                  "12623949 98 18059299858573274366",
                  "12788726 201 18261123953830785554",
                  "13690498 29 18265634103489011310",
                  "13692114 37 18055916494783322705",
                  "13785724 45 18341065094149373543",
                  "13878862 14 10230383328293730763",
                  "14114206 34 17458357299009715201",
                  "14848178 96 9006789691250343235",
                  "14910700 183 17764575908957554200",
                  "15042514 8 18335978658812479161",
                  "15131766 46 15216163931216592988",
                  "15324884 4 17701242635096024596",
                  "15420108 30 17264394926602445480",
                  "15467298 65 17263561505980679543",
                  "15484559 13 17689728879446896412",
                  "15664445 248 18122356936442287892",
                  "17492 89 18335975398689045912",
                  "1813 80 18339647836377032945",
                  "18603816 31 17393876268185592378",
                  "19301679 30 18340491153538224035",
                  "1979834 28 17417539110923679199",
                  "21133410 58 18122323934631523639",
                  "21478907 32 18408317792187959849",
                  "21703447 108 18409440419166348752",
                  "21781051 124 17827097112362004913",
                  "22033318 11 18051730813177531897",
                  "22849339 104 17979652133937209332",
                  "23536364 44 18115285818993308965",
                  "23559900 14 17909553857737149020",
                  "3103668 31 18188202093269853485",
                  "3380486 145 17273670127605664436",
                  "44062 13 18194125118250194403",
                  "508706 21 18126000468730704982",
                  "613672 6 18340188778818115023",
                  "7399639 24 18129084784074321808",
                  "7970288 3 18335974354975823427"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 59569, 10, -2 },
                  { 1352, 10, -2 },
                  { 575, 10, -2 },
                  { 186, 10, -2 },
                  { 1099, 10, -2 },
                  { 486, 10, -2 },
                  { 43, 10, -2 },
                  { -1951, 10, -2 },
                  { -199, 10, -2 },
                  { 671, 10, -2 },
                  { 165, 10, -2 },
                  { -335, 10, -2 },
                  { -135, 10, -2 },
                  { 55, 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 { 1321405, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3208, 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 "2012.02.08"
            },
            value ivec {
              1,
              88,
              115,
              62,
              78,
              50,
              57,
              100,
              159,
              9,
              94,
              19,
              113,
              160,
              18,
              145,
              84,
              147,
              122,
              151,
              121,
              134,
              150,
              56,
              157,
              71,
              141,
              117,
              69,
              54,
              103,
              83,
              161,
              111,
              39,
              138,
              118,
              139,
              152,
              114,
              64,
              95,
              146,
              153,
              72,
              92,
              144,
              12,
              63,
              105,
              128,
              53,
              102,
              155,
              136,
              112,
              120,
              123,
              149,
              91,
              119,
              99,
              154,
              131,
              85,
              140,
              96,
              82,
              7,
              73,
              97,
              158,
              49,
              129,
              143,
              6,
              130,
              41,
              21,
              124,
              162,
              142,
              70,
              133,
              55,
              23,
              51,
              47,
              106,
              104,
              81,
              37,
              109,
              76,
              32,
              86,
              46,
              66,
              61,
              52,
              156,
              28,
              137,
              25,
              5,
              13,
              98,
              75,
              74,
              135,
              93,
              108,
              163,
              40,
              89,
              127,
              110,
              77,
              17,
              87,
              29,
              27,
              90,
              4,
              44,
              20,
              43,
              59,
              80,
              33,
              125,
              107,
              48,
              31,
              3,
              35,
              38,
              67,
              116,
              68,
              10,
              60,
              8,
              132,
              101,
              24,
              34,
              26,
              11,
              58,
              16,
              79,
              45,
              30,
              15,
              126,
              42,
              22,
              14,
              148,
              65,
              36,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "38",
          "1 -0.56",
          "10 0.28",
          "11 0.28",
          "13 -0.09",
          "14 -0.3",
          "15 0.57",
          "16 -0.15",
          "17 -0.15",
          "18 0.09",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "23 -0.15",
          "24 -0.14",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.14",
          "29 -0.15",
          "3 -0.81",
          "30 -0.15",
          "4 0.05",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 0.27",
          "50 0.15",
          "51 0.15",
          "55 0.15",
          "56 0.15",
          "6 0.26",
          "7 0.27",
          "8 0.27",
          "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 { 62, 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 1 acceptor",
          "1 2 acceptor",
          "1 3 cation",
          "1 4 cation",
          "5 4 9 12 13 14 rings",
          "6 1 3 7 8 10 11 rings",
          "6 18 19 22 23 24 25 rings",
          "6 19 22 26 27 29 30 rings",
          "6 9 12 16 17 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      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 1
    }
  }
}