PC-Compounds ::= {
  {
    id {
      id cid 1262634
    },
    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 {
        br,
        s,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        12,
        13,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        27
      },
      aid2 {
        25,
        14,
        20,
        9,
        12,
        21,
        11,
        14,
        17,
        7,
        11,
        14,
        21,
        22,
        38,
        11,
        13,
        12,
        13,
        15,
        16,
        28,
        18,
        29,
        19,
        30,
        31,
        32,
        33,
        19,
        34,
        35,
        21,
        36,
        37,
        23,
        24,
        25,
        39,
        26,
        40,
        27,
        27,
        41,
        42
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        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 {
              { -82271, 10, -4 },
              { -1085, 10, -3 },
              { 44243, 10, -4 },
              { -39883, 10, -4 },
              { 16029, 10, -4 },
              { 20482, 10, -4 },
              { 6942, 10, -4 },
              { -4286, 10, -3 },
              { 39442, 10, -4 },
              { 61466, 10, -4 },
              { 25698, 10, -4 },
              { 57654, 10, -4 },
              { 49573, 10, -4 },
              { 4469, 10, -4 },
              { 75013, 10, -4 },
              { 66452, 10, -4 },
              { 17773, 10, -4 },
              { 84102, 10, -4 },
              { 79871, 10, -4 },
              { -21673, 10, -4 },
              { -35849, 10, -4 },
              { -5626, 10, -3 },
              { -61587, 10, -4 },
              { -63752, 10, -4 },
              { -74792, 10, -4 },
              { -76957, 10, -4 },
              { -82476, 10, -4 },
              { 48636, 10, -4 },
              { 78448, 10, -4 },
              { 63095, 10, -4 },
              { 21753, 10, -4 },
              { 8317, 10, -4 },
              { 2463, 10, -3 },
              { 94605, 10, -4 },
              { 87148, 10, -4 },
              { -18554, 10, -4 },
              { -21157, 10, -4 },
              { -37939, 10, -4 },
              { -55548, 10, -4 },
              { -60227, 10, -4 },
              { -82953, 10, -4 },
              { -92781, 10, -4 }
            },
            y {
              { 2985, 10, -3 },
              { -4773, 10, -4 },
              { 5741, 10, -4 },
              { -21768, 10, -4 },
              { -1522, 10, -4 },
              { -13589, 10, -4 },
              { -14443, 10, -4 },
              { -3348, 10, -4 },
              { -2379, 10, -4 },
              { -425, 10, -4 },
              { -5816, 10, -4 },
              { 6949, 10, -4 },
              { -6434, 10, -4 },
              { -7147, 10, -4 },
              { -404, 10, -4 },
              { 14437, 10, -4 },
              { 7236, 10, -4 },
              { 7039, 10, -4 },
              { 14316, 10, -4 },
              { -14784, 10, -4 },
              { -13864, 10, -4 },
              { 476, 10, -4 },
              { 11324, 10, -4 },
              { -6725, 10, -4 },
              { 15081, 10, -4 },
              { -2967, 10, -4 },
              { 7936, 10, -4 },
              { -12915, 10, -4 },
              { -6012, 10, -4 },
              { 20057, 10, -4 },
              { 16783, 10, -4 },
              { 9106, 10, -4 },
              { 246, 10, -3 },
              { 7141, 10, -4 },
              { 19997, 10, -4 },
              { -25279, 10, -4 },
              { -11281, 10, -4 },
              { 2394, 10, -4 },
              { 16856, 10, -4 },
              { -15266, 10, -4 },
              { -8525, 10, -4 },
              { 10731, 10, -4 }
            },
            z {
              { -1443, 10, -3 },
              { 7659, 10, -4 },
              { 6736, 10, -4 },
              { 10766, 10, -4 },
              { 4623, 10, -4 },
              { -13079, 10, -4 },
              { -10519, 10, -4 },
              { -3508, 10, -4 },
              { -3041, 10, -4 },
              { -6518, 10, -4 },
              { -3903, 10, -4 },
              { 4645, 10, -4 },
              { -1142, 10, -3 },
              { 126, 10, -4 },
              { -10276, 10, -4 },
              { 12441, 10, -4 },
              { 1599, 10, -3 },
              { -2629, 10, -4 },
              { 8524, 10, -4 },
              { -2959, 10, -4 },
              { 2272, 10, -4 },
              { -1018, 10, -4 },
              { -7779, 10, -4 },
              { 8136, 10, -4 },
              { -5315, 10, -4 },
              { 10601, 10, -4 },
              { 3875, 10, -4 },
              { -2003, 10, -3 },
              { -18916, 10, -4 },
              { 21075, 10, -4 },
              { 12449, 10, -4 },
              { 21083, 10, -4 },
              { 23039, 10, -4 },
              { -5428, 10, -4 },
              { 14268, 10, -4 },
              { -2738, 10, -4 },
              { -1332, 10, -3 },
              { -10319, 10, -4 },
              { -14931, 10, -4 },
              { 13723, 10, -4 },
              { 17753, 10, -4 },
              { 5911, 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 "0013442A00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 562386, 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 { 5336, 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 18187082849907574243",
                  "10299344 5 15502375646905985586",
                  "10533779 1 17532643535516624973",
                  "10625338 86 18335421258104308689",
                  "10835480 77 18201721751566501063",
                  "11181472 205 18113902620507239732",
                  "11315181 36 16343708759553405515",
                  "11409948 35 18264209120416846694",
                  "125118 31 18334859463460179908",
                  "12539765 74 18041288729389122774",
                  "12664476 115 18412263935768723937",
                  "12838862 33 17346307212233053810",
                  "13726171 33 18044654193033031217",
                  "14028597 1 16225757489304216752",
                  "14251764 18 15068622703652936394",
                  "14344974 52 18272646879826389829",
                  "14428016 248 17168153360095378788",
                  "14429380 56 16773792624130766624",
                  "14729087 3 18408885131602861917",
                  "14849402 71 15575010519019037582",
                  "150020 25 18272090482854066500",
                  "15142383 8 18411698799259755916",
                  "15152005 1 10949751013470835381",
                  "15183329 4 16558748997276731855",
                  "15350500 55 18335978676134175789",
                  "15461852 350 18202278143964737543",
                  "1577012 14 18410847763943101367",
                  "15979999 66 13326851140846798275",
                  "1754911 235 16988563498042169549",
                  "1818759 1 10231753414133790293",
                  "18335252 114 17346596379142945512",
                  "18681886 176 13110955418984048679",
                  "21033648 29 18270387412847228480",
                  "21150785 3 14692574320689413514",
                  "21756936 100 18113335319989649227",
                  "21781055 127 16951138266154520046",
                  "21792934 111 17775279449201462938",
                  "21792961 116 18059862723181263690",
                  "22288116 15 15626214746224535957",
                  "23559900 14 17131544046401057603",
                  "23569943 247 9941604382087563164",
                  "23576562 1 17202751747878445573",
                  "246663 6 8286202747048547074",
                  "255183 451 15911668744110740806",
                  "3004659 81 13686290267402049891",
                  "306946 40 17988911298229319416",
                  "3711267 37 18260277342816054765",
                  "4093350 32 18040429963309911170",
                  "4325135 7 16272214089408567840",
                  "437795 83 17703228408999532713",
                  "44802255 64 18130782344818871831",
                  "504579 68 14908183057575132219",
                  "5385378 56 17168137910687019858",
                  "54039377 194 13829841453790033053",
                  "5758199 1 16660363688192820587",
                  "58902169 19 15769770282022640200",
                  "59682541 35 11819278875551031516",
                  "6009941 240 18342741861945321970",
                  "6081469 158 18272376352621285036",
                  "636775 72 18261954051832343093",
                  "636775 8 14404892632202738709",
                  "6673363 416 18343295944036560493",
                  "6691757 9 17312823810492398971",
                  "9962374 69 12396590688266673971",
                  "9995097 26 10087634927274819090"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 53378, 10, -2 },
                  { 3146, 10, -2 },
                  { 192, 10, -2 },
                  { 13, 10, -1 },
                  { 91, 10, -1 },
                  { 83, 10, -2 },
                  { -7, 10, -2 },
                  { 1884, 10, -2 },
                  { 2, 10, -1 },
                  { 422, 10, -2 },
                  { 34, 10, -2 },
                  { -64, 10, -2 },
                  { 16, 10, -2 },
                  { 338, 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 { 1146113, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3024, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              46,
              81,
              110,
              55,
              108,
              49,
              73,
              187,
              168,
              48,
              151,
              217,
              212,
              211,
              215,
              141,
              128,
              90,
              177,
              178,
              156,
              244,
              40,
              173,
              52,
              38,
              222,
              139,
              176,
              71,
              159,
              4,
              36,
              232,
              234,
              82,
              204,
              208,
              69,
              80,
              112,
              127,
              2,
              130,
              233,
              242,
              124,
              150,
              63,
              205,
              26,
              14,
              114,
              144,
              162,
              137,
              126,
              76,
              203,
              229,
              102,
              29,
              197,
              19,
              227,
              39,
              158,
              50,
              237,
              194,
              24,
              238,
              206,
              79,
              28,
              175,
              199,
              21,
              185,
              193,
              174,
              99,
              94,
              195,
              220,
              163,
              32,
              184,
              30,
              123,
              239,
              172,
              61,
              136,
              231,
              10,
              134,
              183,
              145,
              6,
              201,
              66,
              45,
              113,
              95,
              246,
              92,
              125,
              196,
              53,
              111,
              160,
              122,
              96,
              146,
              9,
              20,
              140,
              223,
              41,
              228,
              240,
              16,
              59,
              147,
              200,
              107,
              225,
              161,
              13,
              169,
              188,
              64,
              117,
              245,
              221,
              186,
              153,
              103,
              97,
              189,
              236,
              100,
              192,
              209,
              149,
              181,
              98,
              89,
              33,
              198,
              37,
              116,
              8,
              35,
              182,
              62,
              219,
              135,
              58,
              224,
              91,
              202,
              54,
              88,
              47,
              93,
              72,
              132,
              43,
              133,
              23,
              154,
              31,
              170,
              105,
              166,
              121,
              148,
              152,
              104,
              75,
              57,
              65,
              213,
              68,
              226,
              56,
              77,
              119,
              25,
              27,
              7,
              167,
              120,
              142,
              101,
              86,
              235,
              5,
              118,
              214,
              230,
              17,
              3,
              218,
              109,
              70,
              165,
              138,
              157,
              143,
              191,
              115,
              171,
              18,
              210,
              22,
              34,
              179,
              241,
              106,
              15,
              11,
              85,
              190,
              51,
              78,
              129,
              180,
              67,
              12,
              83,
              44,
              207,
              74,
              164,
              216,
              131,
              87,
              60,
              42,
              155,
              243,
              84
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "36",
          "1 -0.11",
          "11 0.19",
          "12 0.14",
          "13 -0.15",
          "14 0.24",
          "15 -0.15",
          "16 -0.15",
          "17 0.26",
          "18 -0.15",
          "19 -0.15",
          "2 -0.29",
          "20 0.29",
          "21 0.57",
          "22 0.12",
          "23 -0.15",
          "24 -0.15",
          "25 0.11",
          "26 -0.15",
          "27 -0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.28",
          "30 0.15",
          "34 0.15",
          "35 0.15",
          "38 0.37",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "5 0.05",
          "6 -0.34",
          "7 -0.34",
          "8 -0.55",
          "9 0.14"
        }
      },
      {
        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 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 8 donor",
          "3 5 6 11 cation",
          "3 5 7 14 cation",
          "5 3 9 10 12 13 rings",
          "5 5 6 7 11 14 rings",
          "6 10 12 15 16 18 19 rings",
          "6 22 23 24 25 26 27 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}