PC-Compounds ::= {
  {
    id {
      id cid 69002994
    },
    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 {
        o,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        16,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        15,
        8,
        9,
        12,
        8,
        11,
        15,
        20,
        33,
        19,
        23,
        22,
        24,
        22,
        25,
        10,
        11,
        13,
        14,
        27,
        28,
        15,
        16,
        29,
        17,
        30,
        18,
        19,
        17,
        31,
        32,
        21,
        34,
        37,
        22,
        35,
        36,
        23,
        38,
        39,
        26,
        40,
        26,
        41,
        42
      },
      order {
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        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
        },
        conformers {
          {
            x {
              { -22335, 10, -4 },
              { 19298, 10, -4 },
              { 4686, 10, -4 },
              { -23514, 10, -4 },
              { 54064, 10, -4 },
              { -43637, 10, -4 },
              { -50541, 10, -4 },
              { 17426, 10, -4 },
              { 6685, 10, -4 },
              { 28667, 10, -4 },
              { -2063, 10, -4 },
              { 3105, 10, -3 },
              { 5824, 10, -4 },
              { 34624, 10, -4 },
              { -16346, 10, -4 },
              { 30255, 10, -4 },
              { 1716, 10, -3 },
              { 26671, 10, -4 },
              { 48142, 10, -4 },
              { -37904, 10, -4 },
              { 32401, 10, -4 },
              { -44461, 10, -4 },
              { 46017, 10, -4 },
              { -49639, 10, -4 },
              { -5633, 10, -3 },
              { -56199, 10, -4 },
              { 36479, 10, -4 },
              { 25193, 10, -4 },
              { 40538, 10, -4 },
              { -3808, 10, -4 },
              { 39087, 10, -4 },
              { 1681, 10, -3 },
              { -18269, 10, -4 },
              { 16024, 10, -4 },
              { -40264, 10, -4 },
              { -41635, 10, -4 },
              { 54876, 10, -4 },
              { 26399, 10, -4 },
              { 50969, 10, -4 },
              { -49008, 10, -4 },
              { -61244, 10, -4 },
              { -60927, 10, -4 }
            },
            y {
              { 21678, 10, -4 },
              { 14849, 10, -4 },
              { 2052, 10, -4 },
              { 3345, 10, -4 },
              { -22182, 10, -4 },
              { -18324, 10, -4 },
              { 1942, 10, -4 },
              { 4202, 10, -4 },
              { 19759, 10, -4 },
              { -3704, 10, -4 },
              { 11686, 10, -4 },
              { 2033, 10, -3 },
              { 30959, 10, -4 },
              { -13717, 10, -4 },
              { 12683, 10, -4 },
              { 3092, 10, -3 },
              { 36327, 10, -4 },
              { -23317, 10, -4 },
              { -13573, 10, -4 },
              { 3183, 10, -4 },
              { -32349, 10, -4 },
              { -4937, 10, -4 },
              { -3137, 10, -3 },
              { -25311, 10, -4 },
              { -5666, 10, -4 },
              { -19465, 10, -4 },
              { 2989, 10, -4 },
              { -9355, 10, -4 },
              { 15981, 10, -4 },
              { 35158, 10, -4 },
              { 35583, 10, -4 },
              { 44878, 10, -4 },
              { -3815, 10, -4 },
              { -23933, 10, -4 },
              { -1094, 10, -4 },
              { 13481, 10, -4 },
              { -6335, 10, -4 },
              { -39925, 10, -4 },
              { -38181, 10, -4 },
              { -36102, 10, -4 },
              { -18, 10, -3 },
              { -25317, 10, -4 }
            },
            z {
              { 209, 10, -4 },
              { -2182, 10, -4 },
              { -1313, 10, -3 },
              { -1394, 10, -3 },
              { 5303, 10, -4 },
              { -5695, 10, -4 },
              { 5366, 10, -4 },
              { -10626, 10, -4 },
              { 838, 10, -4 },
              { -16085, 10, -4 },
              { -6037, 10, -4 },
              { 2866, 10, -4 },
              { 9535, 10, -4 },
              { -6312, 10, -4 },
              { -6179, 10, -4 },
              { 11098, 10, -4 },
              { 14473, 10, -4 },
              { -151, 10, -4 },
              { -3274, 10, -4 },
              { -1528, 10, -3 },
              { 8735, 10, -4 },
              { -4487, 10, -4 },
              { 11099, 10, -4 },
              { 4164, 10, -4 },
              { 14886, 10, -4 },
              { 14805, 10, -4 },
              { -19902, 10, -4 },
              { -24837, 10, -4 },
              { 18, 10, -4 },
              { 12194, 10, -4 },
              { 15291, 10, -4 },
              { 21135, 10, -4 },
              { -1889, 10, -3 },
              { -2219, 10, -4 },
              { -25081, 10, -4 },
              { -15107, 10, -4 },
              { -7758, 10, -4 },
              { 13642, 10, -4 },
              { 17942, 10, -4 },
              { 3245, 10, -4 },
              { 2285, 10, -3 },
              { 22577, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "041CE6F200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 550475, 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 { 50847, 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 {
                  "10074138 170 17623843527011970328",
                  "10928967 22 18409456916220512055",
                  "11070050 100 17700119191430610040",
                  "11796584 16 17751350694971007262",
                  "12107183 9 18199763457750555385",
                  "12549972 3 18192406650865916893",
                  "12553582 1 18059293150134980708",
                  "12633257 1 18060423521345728735",
                  "13103583 49 18271822185411721179",
                  "13140716 1 18129660777511098176",
                  "13955234 65 18265616661817440348",
                  "14251751 18 18113901528794450671",
                  "14910302 57 17894901945889118143",
                  "14950920 106 18201448012538034459",
                  "15475509 35 18334303097332764899",
                  "15475509 84 17917161511201416689",
                  "15927050 60 17982726678535162726",
                  "17909252 39 18261116287378083587",
                  "19841028 212 18268423728537336343",
                  "20567600 70 18409725132590344986",
                  "21033648 29 16128098811175283299",
                  "21033650 10 16298658370628105429",
                  "21344244 78 17275105029118916425",
                  "21421861 104 18131357426905020480",
                  "21796203 349 18271539640682679242",
                  "23559900 14 18187356636813931605",
                  "2747138 104 18270388388422412114",
                  "3117164 225 18272095946669749849",
                  "314194 84 18339633465058291046",
                  "316301 35 18334016128902965395",
                  "3178227 256 18197779006592603256",
                  "3421961 26 18411136960901166976",
                  "3737641 26 18410576227420175025",
                  "4058900 60 17908995644363353456",
                  "439807 62 17749114370404959475",
                  "5104073 3 18201447995315882897",
                  "5486654 36 18339081463097605313",
                  "563151 40 17764034962237037108",
                  "613672 6 18127682730269756294",
                  "6371380 46 18264481781650790805",
                  "8863177 126 18335988648584266223",
                  "9841814 1 18202007629079804420"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 49931, 10, -2 },
                  { 1292, 10, -2 },
                  { 453, 10, -2 },
                  { 15, 10, -1 },
                  { 1446, 10, -2 },
                  { 67, 10, -2 },
                  { 3, 10, -2 },
                  { -1237, 10, -2 },
                  { -375, 10, -2 },
                  { -528, 10, -2 },
                  { -259, 10, -2 },
                  { 52, 10, -2 },
                  { 1, 10, -1 },
                  { 9, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1098042, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2669, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              138,
              15,
              250,
              202,
              21,
              73,
              230,
              155,
              261,
              108,
              242,
              100,
              253,
              204,
              215,
              235,
              223,
              95,
              30,
              227,
              137,
              9,
              222,
              163,
              59,
              181,
              31,
              212,
              252,
              256,
              2,
              129,
              228,
              167,
              127,
              236,
              221,
              117,
              61,
              121,
              88,
              210,
              12,
              171,
              75,
              201,
              197,
              189,
              159,
              203,
              111,
              184,
              128,
              13,
              246,
              165,
              107,
              219,
              224,
              147,
              112,
              146,
              109,
              199,
              35,
              226,
              225,
              150,
              91,
              234,
              213,
              136,
              245,
              19,
              239,
              63,
              207,
              87,
              68,
              161,
              164,
              114,
              70,
              186,
              7,
              211,
              193,
              72,
              49,
              133,
              118,
              56,
              238,
              135,
              54,
              260,
              33,
              57,
              78,
              66,
              191,
              98,
              168,
              180,
              154,
              90,
              17,
              153,
              134,
              97,
              148,
              6,
              46,
              105,
              257,
              24,
              45,
              195,
              20,
              140,
              176,
              241,
              120,
              39,
              259,
              166,
              182,
              130,
              123,
              205,
              58,
              178,
              206,
              139,
              103,
              16,
              194,
              93,
              3,
              220,
              243,
              48,
              196,
              185,
              251,
              99,
              23,
              110,
              214,
              52,
              126,
              157,
              40,
              67,
              248,
              144,
              102,
              89,
              55,
              80,
              62,
              47,
              27,
              216,
              174,
              71,
              125,
              177,
              115,
              200,
              158,
              76,
              218,
              96,
              160,
              172,
              231,
              113,
              60,
              38,
              208,
              151,
              44,
              183,
              192,
              84,
              42,
              254,
              81,
              198,
              8,
              247,
              209,
              169,
              106,
              11,
              162,
              79,
              74,
              53,
              82,
              152,
              237,
              37,
              131,
              28,
              240,
              187,
              85,
              132,
              149,
              217,
              65,
              41,
              36,
              50,
              124,
              141,
              94,
              26,
              18,
              83,
              122,
              249,
              32,
              34,
              170,
              116,
              258,
              145,
              86,
              51,
              14,
              69,
              77,
              156,
              244,
              142,
              104,
              232,
              255,
              188,
              101,
              229,
              179,
              29,
              233,
              190,
              143,
              64,
              262,
              43,
              119,
              22,
              92,
              5,
              175,
              4,
              173,
              10,
              25
            }
          }
        }
      }
    },
    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 -0.57",
          "10 0.32",
          "11 0.14",
          "12 -0.18",
          "13 -0.11",
          "14 -0.14",
          "15 0.72",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 0.16",
          "2 0.33",
          "20 0.44",
          "21 -0.15",
          "22 0.48",
          "23 0.16",
          "24 0.16",
          "25 0.16",
          "26 -0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.37",
          "34 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.73",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "5 -0.62",
          "6 -0.62",
          "7 -0.62",
          "8 0.01",
          "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 { 6, 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 {
          "10",
          "1 1 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 6 acceptor",
          "3 2 3 8 cation",
          "3 6 7 22 cation",
          "5 2 3 8 9 11 rings",
          "6 2 9 12 13 16 17 rings",
          "6 5 14 18 19 21 23 rings",
          "6 6 7 22 24 25 26 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      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 2
    }
  }
}