PC-Compounds ::= {
  {
    id {
      id cid 44257085
    },
    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,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        27,
        28,
        28,
        29,
        29,
        30,
        31,
        31
      },
      aid2 {
        15,
        16,
        16,
        23,
        12,
        44,
        13,
        45,
        14,
        46,
        19,
        22,
        18,
        49,
        17,
        50,
        26,
        53,
        30,
        55,
        32,
        56,
        13,
        14,
        33,
        15,
        34,
        16,
        35,
        17,
        36,
        37,
        39,
        40,
        19,
        20,
        38,
        25,
        41,
        21,
        42,
        43,
        22,
        26,
        24,
        24,
        27,
        47,
        28,
        29,
        27,
        48,
        30,
        51,
        31,
        52,
        32,
        32,
        54
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 3,
        top 13,
        bottom 14,
        below 33,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 4,
        top 12,
        bottom 15,
        below 34,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 5,
        top 12,
        bottom 16,
        below 35,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 1,
        top 13,
        bottom 17,
        below 36,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 1,
        top 2,
        bottom 14,
        below 37,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 7,
        top 20,
        bottom 19,
        below 38,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 6,
        top 18,
        bottom 25,
        below 41,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { 33584, 10, -4 },
              { 27054, 10, -4 },
              { 71312, 10, -4 },
              { 66626, 10, -4 },
              { 449, 10, -2 },
              { -19513, 10, -4 },
              { -43189, 10, -4 },
              { 26525, 10, -4 },
              { 573, 10, -3 },
              { -52029, 10, -4 },
              { -72772, 10, -4 },
              { 60976, 10, -4 },
              { 56208, 10, -4 },
              { 49419, 10, -4 },
              { 43822, 10, -4 },
              { 3775, 10, -3 },
              { 37928, 10, -4 },
              { -30873, 10, -4 },
              { -31767, 10, -4 },
              { -19765, 10, -4 },
              { -7458, 10, -4 },
              { -8039, 10, -4 },
              { 1572, 10, -3 },
              { 355, 10, -3 },
              { -42732, 10, -4 },
              { 4801, 10, -4 },
              { 1634, 10, -3 },
              { -42403, 10, -4 },
              { -53136, 10, -4 },
              { -52477, 10, -4 },
              { -63211, 10, -4 },
              { -62881, 10, -4 },
              { 65351, 10, -4 },
              { 54085, 10, -4 },
              { 52641, 10, -4 },
              { 46344, 10, -4 },
              { 41066, 10, -4 },
              { -28725, 10, -4 },
              { 34682, 10, -4 },
              { 45114, 10, -4 },
              { -33895, 10, -4 },
              { -23134, 10, -4 },
              { -17632, 10, -4 },
              { 7407, 10, -3 },
              { 68596, 10, -4 },
              { 40189, 10, -4 },
              { 3098, 10, -4 },
              { 25757, 10, -4 },
              { -42183, 10, -4 },
              { 22908, 10, -4 },
              { -34258, 10, -4 },
              { -53534, 10, -4 },
              { 1494, 10, -3 },
              { -71258, 10, -4 },
              { -44142, 10, -4 },
              { -79096, 10, -4 }
            },
            y {
              { -6484, 10, -4 },
              { 7493, 10, -4 },
              { -11487, 10, -4 },
              { -17665, 10, -4 },
              { -12447, 10, -4 },
              { 3571, 10, -4 },
              { 23404, 10, -4 },
              { -14885, 10, -4 },
              { 39877, 10, -4 },
              { -31305, 10, -4 },
              { -28959, 10, -4 },
              { -5503, 10, -4 },
              { -1549, 10, -3 },
              { -1224, 10, -4 },
              { -10087, 10, -4 },
              { 3765, 10, -4 },
              { -2047, 10, -3 },
              { 16931, 10, -4 },
              { 10151, 10, -4 },
              { 27399, 10, -4 },
              { 22049, 10, -4 },
              { 10686, 10, -4 },
              { 12318, 10, -4 },
              { 5765, 10, -4 },
              { -328, 10, -4 },
              { 2863, 10, -3 },
              { 23771, 10, -4 },
              { -11141, 10, -4 },
              { 845, 10, -4 },
              { -2078, 10, -3 },
              { -8794, 10, -4 },
              { -19607, 10, -4 },
              { 3275, 10, -4 },
              { -25163, 10, -4 },
              { 6341, 10, -4 },
              { -1172, 10, -4 },
              { 1253, 10, -3 },
              { 9615, 10, -4 },
              { -29369, 10, -4 },
              { -234, 10, -2 },
              { 1772, 10, -3 },
              { 36369, 10, -4 },
              { 30494, 10, -4 },
              { -4991, 10, -4 },
              { -9171, 10, -4 },
              { -18514, 10, -4 },
              { -3167, 10, -4 },
              { 29048, 10, -4 },
              { 27709, 10, -4 },
              { -21671, 10, -4 },
              { -1217, 10, -3 },
              { 9208, 10, -4 },
              { 43, 10, -1 },
              { -7757, 10, -4 },
              { -30461, 10, -4 },
              { -26511, 10, -4 }
            },
            z {
              { -2522, 10, -4 },
              { 15166, 10, -4 },
              { 13775, 10, -4 },
              { -14058, 10, -4 },
              { 22688, 10, -4 },
              { 7224, 10, -4 },
              { -13139, 10, -4 },
              { -27617, 10, -4 },
              { -12533, 10, -4 },
              { -12973, 10, -4 },
              { 5379, 10, -4 },
              { 6002, 10, -4 },
              { -4576, 10, -4 },
              { 15045, 10, -4 },
              { -11856, 10, -4 },
              { 6528, 10, -4 },
              { -2135, 10, -3 },
              { -1012, 10, -3 },
              { 3624, 10, -4 },
              { -9868, 10, -4 },
              { -3202, 10, -4 },
              { 4941, 10, -4 },
              { 9188, 10, -4 },
              { 11005, 10, -4 },
              { 4063, 10, -4 },
              { -4871, 10, -4 },
              { 1286, 10, -4 },
              { -4745, 10, -4 },
              { 1328, 10, -3 },
              { -4335, 10, -4 },
              { 13687, 10, -4 },
              { 4882, 10, -4 },
              { 1087, 10, -4 },
              { 125, 10, -4 },
              { 22274, 10, -4 },
              { -17759, 10, -4 },
              { 811, 10, -4 },
              { -18006, 10, -4 },
              { -15854, 10, -4 },
              { -29063, 10, -4 },
              { 1131, 10, -3 },
              { -4511, 10, -4 },
              { -20175, 10, -4 },
              { 20465, 10, -4 },
              { -18363, 10, -4 },
              { 16731, 10, -4 },
              { 17192, 10, -4 },
              { 17, 10, -4 },
              { -21801, 10, -4 },
              { -33568, 10, -4 },
              { -1187, 10, -3 },
              { 20206, 10, -4 },
              { -12536, 10, -4 },
              { 20917, 10, -4 },
              { -186, 10, -2 },
              { 12352, 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 "02A34F3D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 103729, 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 { 10161, 10, -2 }
              },
              {
                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 13614239325993799955",
                  "10050765 1 18261108612841750517",
                  "10622 236 17170374244470912154",
                  "10669705 251 18200601418333738183",
                  "10981352 41 18201154459870791607",
                  "11135609 12 18343584057871232285",
                  "11796584 16 18339634530157354768",
                  "12128747 34 16772965670631605793",
                  "12166972 35 17095527288201440452",
                  "12422481 6 17846500365649785935",
                  "12623949 98 18272092742133503740",
                  "12633257 1 13038898919798323665",
                  "13402501 40 18202567259118776086",
                  "13540713 4 18189312702418265389",
                  "13583140 156 16343414021016084905",
                  "13690498 29 18040716952992747069",
                  "13757389 114 17824259290115162813",
                  "13782708 43 18271238331820964818",
                  "14117953 113 18409438203696232663",
                  "14251751 18 18412830174490291549",
                  "14347332 77 18333450950135940949",
                  "14556957 393 16443068266379497863",
                  "14767858 380 17312824866294165754",
                  "15183329 4 14634865336203706006",
                  "15352257 5 18060142037199067951",
                  "15510800 12 18342734105212812655",
                  "1813 80 18335145297280037253",
                  "19246450 95 14475847256072135114",
                  "19301679 30 18341623659262744091",
                  "19841028 212 18119810464246221659",
                  "21585482 310 18336274547625659883",
                  "21623969 137 17632294558351096542",
                  "21968339 14 13262390077598887048",
                  "2260408 40 17489317368851813496",
                  "23522609 53 18118154465625699969",
                  "25222932 49 18336253596885641730",
                  "2748736 6 10447928369168703691",
                  "2838139 119 11241965992718898441",
                  "312425 54 17561092384365015867",
                  "3178227 256 17131827665299606866",
                  "3388396 114 16516837860019826420",
                  "6009941 240 17702951301329017281",
                  "6058803 2 17099173110299484976",
                  "6700243 42 18122084030251965460",
                  "7970288 3 18261385676564671499",
                  "86090 222 17917443003468804894"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 59398, 10, -2 },
                  { 1849, 10, -2 },
                  { 357, 10, -2 },
                  { 184, 10, -2 },
                  { 49, 10, -2 },
                  { 137, 10, -2 },
                  { 37, 10, -2 },
                  { -1874, 10, -2 },
                  { -332, 10, -2 },
                  { 296, 10, -2 },
                  { 188, 10, -2 },
                  { -19, 10, -1 },
                  { -65, 10, -2 },
                  { 153, 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 { 1290821, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3194, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              102,
              69,
              51,
              8,
              20,
              113,
              84,
              82,
              36,
              26,
              25,
              71,
              63,
              108,
              55,
              12,
              117,
              105,
              64,
              96,
              78,
              2,
              5,
              109,
              56,
              31,
              38,
              85,
              3,
              32,
              59,
              60,
              58,
              49,
              90,
              110,
              48,
              65,
              91,
              30,
              93,
              76,
              87,
              67,
              14,
              61,
              44,
              37,
              107,
              29,
              99,
              52,
              79,
              4,
              33,
              83,
              106,
              54,
              94,
              89,
              73,
              7,
              46,
              111,
              40,
              75,
              19,
              74,
              42,
              9,
              77,
              115,
              57,
              6,
              98,
              53,
              18,
              100,
              10,
              70,
              16,
              15,
              86,
              11,
              116,
              62,
              68,
              17,
              50,
              92,
              22,
              103,
              13,
              104,
              34,
              72,
              80,
              66,
              101,
              35,
              114,
              27,
              21,
              23,
              41,
              39,
              95,
              24,
              112,
              88,
              47,
              28,
              97,
              81,
              43,
              45
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "45",
          "1 -0.56",
          "10 -0.53",
          "11 -0.53",
          "12 0.28",
          "13 0.28",
          "14 0.28",
          "15 0.28",
          "16 0.56",
          "17 0.28",
          "18 0.28",
          "19 0.42",
          "2 -0.36",
          "20 0.14",
          "21 -0.14",
          "22 0.08",
          "23 0.08",
          "24 -0.15",
          "25 -0.14",
          "26 0.08",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.68",
          "30 0.08",
          "31 -0.15",
          "32 0.08",
          "4 -0.68",
          "44 0.4",
          "45 0.4",
          "46 0.4",
          "47 0.15",
          "48 0.15",
          "49 0.4",
          "5 -0.68",
          "50 0.4",
          "51 0.15",
          "52 0.15",
          "53 0.45",
          "54 0.15",
          "55 0.45",
          "56 0.45",
          "6 -0.36",
          "7 -0.68",
          "8 -0.68",
          "9 -0.53"
        }
      },
      {
        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 {
          "20",
          "1 1 acceptor",
          "1 10 donor",
          "1 11 donor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 7 donor",
          "1 8 acceptor",
          "1 8 donor",
          "1 9 donor",
          "6 1 12 13 14 15 16 rings",
          "6 21 22 23 24 26 27 rings",
          "6 25 28 29 30 31 32 rings",
          "6 6 18 19 20 21 22 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      atom-chiral 7,
      atom-chiral-def 5,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 13
    }
  }
}