PC-Compounds ::= {
  {
    id {
      id cid 54636053
    },
    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,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76
      },
      element {
        cl,
        s,
        o,
        o,
        o,
        o,
        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,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        21,
        21,
        21,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        31,
        31,
        31,
        32,
        32,
        32,
        33,
        34,
        34,
        35,
        35,
        36,
        36,
        37,
        37,
        38,
        38
      },
      aid2 {
        39,
        7,
        8,
        12,
        34,
        14,
        27,
        19,
        25,
        20,
        22,
        15,
        16,
        20,
        17,
        22,
        23,
        20,
        26,
        55,
        30,
        72,
        14,
        15,
        18,
        40,
        17,
        41,
        42,
        43,
        19,
        21,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        24,
        56,
        57,
        58,
        25,
        28,
        29,
        31,
        32,
        59,
        60,
        61,
        62,
        30,
        63,
        33,
        64,
        33,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        35,
        36,
        37,
        73,
        38,
        74,
        39,
        75,
        39,
        76
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 14,
        top 18,
        bottom 15,
        below 40,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 3,
        top 17,
        bottom 13,
        below 41,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 9,
        top 19,
        bottom 21,
        below 44,
        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,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75,
          76
        },
        conformers {
          {
            x {
              { -32518, 10, -4 },
              { -54462, 10, -4 },
              { 48563, 10, -4 },
              { 11483, 10, -4 },
              { 22067, 10, -4 },
              { 1134, 10, -4 },
              { -67266, 10, -4 },
              { -53648, 10, -4 },
              { 34521, 10, -4 },
              { 12557, 10, -4 },
              { 32368, 10, -4 },
              { -42967, 10, -4 },
              { 34828, 10, -4 },
              { 35795, 10, -4 },
              { 43058, 10, -4 },
              { 32033, 10, -4 },
              { 24769, 10, -4 },
              { 39494, 10, -4 },
              { 17031, 10, -4 },
              { 29163, 10, -4 },
              { 39179, 10, -4 },
              { 2481, 10, -4 },
              { 12317, 10, -4 },
              { -6742, 10, -4 },
              { -1884, 10, -4 },
              { 27639, 10, -4 },
              { 52119, 10, -4 },
              { -20286, 10, -4 },
              { -1083, 10, -3 },
              { -29094, 10, -4 },
              { 14064, 10, -4 },
              { 37842, 10, -4 },
              { -24377, 10, -4 },
              { -48278, 10, -4 },
              { -39141, 10, -4 },
              { -52543, 10, -4 },
              { -34267, 10, -4 },
              { -47669, 10, -4 },
              { -38532, 10, -4 },
              { 24351, 10, -4 },
              { 34905, 10, -4 },
              { 5043, 10, -3 },
              { 49061, 10, -4 },
              { 36404, 10, -4 },
              { 27808, 10, -4 },
              { 22383, 10, -4 },
              { 37882, 10, -4 },
              { 33948, 10, -4 },
              { 50162, 10, -4 },
              { 11791, 10, -4 },
              { 15975, 10, -4 },
              { 35079, 10, -4 },
              { 38238, 10, -4 },
              { 49847, 10, -4 },
              { 36723, 10, -4 },
              { 18879, 10, -4 },
              { 2213, 10, -4 },
              { 15872, 10, -4 },
              { 26459, 10, -4 },
              { 61905, 10, -4 },
              { 53038, 10, -4 },
              { 45045, 10, -4 },
              { -23901, 10, -4 },
              { -761, 10, -3 },
              { 1033, 10, -3 },
              { 667, 10, -3 },
              { 14647, 10, -4 },
              { 34523, 10, -4 },
              { 47514, 10, -4 },
              { 39468, 10, -4 },
              { -31022, 10, -4 },
              { -45108, 10, -4 },
              { -35726, 10, -4 },
              { -59593, 10, -4 },
              { -27155, 10, -4 },
              { -51065, 10, -4 }
            },
            y {
              { 39513, 10, -4 },
              { -9073, 10, -4 },
              { -21951, 10, -4 },
              { -10279, 10, -4 },
              { 23165, 10, -4 },
              { -838, 10, -3 },
              { -1269, 10, -3 },
              { -5558, 10, -4 },
              { 6991, 10, -4 },
              { -26815, 10, -4 },
              { 29119, 10, -4 },
              { -21363, 10, -4 },
              { -2462, 10, -4 },
              { -17954, 10, -4 },
              { 3152, 10, -4 },
              { -3488, 10, -4 },
              { -24681, 10, -4 },
              { 4107, 10, -4 },
              { -6265, 10, -4 },
              { 19975, 10, -4 },
              { -337, 10, -4 },
              { -17103, 10, -4 },
              { -38573, 10, -4 },
              { -16638, 10, -4 },
              { -13045, 10, -4 },
              { 42776, 10, -4 },
              { -34843, 10, -4 },
              { -19244, 10, -4 },
              { -12487, 10, -4 },
              { -18615, 10, -4 },
              { 43851, 10, -4 },
              { 52024, 10, -4 },
              { -15291, 10, -4 },
              { 462, 10, -3 },
              { 13446, 10, -4 },
              { 6586, 10, -4 },
              { 24236, 10, -4 },
              { 17375, 10, -4 },
              { 262, 10, -2 },
              { 382, 10, -4 },
              { -21604, 10, -4 },
              { -4156, 10, -4 },
              { 11786, 10, -4 },
              { -12774, 10, -4 },
              { -34341, 10, -4 },
              { -18451, 10, -4 },
              { 14931, 10, -4 },
              { 282, 10, -4 },
              { 2392, 10, -4 },
              { 2521, 10, -4 },
              { -14462, 10, -4 },
              { 8567, 10, -4 },
              { -8699, 10, -4 },
              { 144, 10, -3 },
              { 26026, 10, -4 },
              { -36854, 10, -4 },
              { -4072, 10, -3 },
              { -47256, 10, -4 },
              { 45843, 10, -4 },
              { -37371, 10, -4 },
              { -34839, 10, -4 },
              { -42552, 10, -4 },
              { -21799, 10, -4 },
              { -9932, 10, -4 },
              { 5414, 10, -3 },
              { 37437, 10, -4 },
              { 40727, 10, -4 },
              { 62449, 10, -4 },
              { 5133, 10, -3 },
              { 49393, 10, -4 },
              { -15039, 10, -4 },
              { -27192, 10, -4 },
              { 12173, 10, -4 },
              { -206, 10, -4 },
              { 31037, 10, -4 },
              { 18773, 10, -4 }
            },
            z {
              { 24833, 10, -4 },
              { -8371, 10, -4 },
              { 17657, 10, -4 },
              { -11443, 10, -4 },
              { -22799, 10, -4 },
              { 22058, 10, -4 },
              { -2579, 10, -4 },
              { -22418, 10, -4 },
              { -11446, 10, -4 },
              { 13243, 10, -4 },
              { -3235, 10, -4 },
              { -4681, 10, -4 },
              { 11988, 10, -4 },
              { 1264, 10, -3 },
              { 86, 10, -4 },
              { -21699, 10, -4 },
              { 21072, 10, -4 },
              { 25071, 10, -4 },
              { -23946, 10, -4 },
              { -13214, 10, -4 },
              { -34843, 10, -4 },
              { 135, 10, -2 },
              { 4519, 10, -4 },
              { 1983, 10, -4 },
              { -10729, 10, -4 },
              { -347, 10, -3 },
              { 12945, 10, -4 },
              { 4125, 10, -4 },
              { -21417, 10, -4 },
              { -6641, 10, -4 },
              { 3363, 10, -4 },
              { 3038, 10, -4 },
              { -19354, 10, -4 },
              { 987, 10, -4 },
              { -4774, 10, -4 },
              { 14121, 10, -4 },
              { 2599, 10, -4 },
              { 21496, 10, -4 },
              { 15735, 10, -4 },
              { 10522, 10, -4 },
              { 2348, 10, -4 },
              { -3464, 10, -4 },
              { 3102, 10, -4 },
              { -17853, 10, -4 },
              { 25213, 10, -4 },
              { 29754, 10, -4 },
              { 24749, 10, -4 },
              { 33686, 10, -4 },
              { 26855, 10, -4 },
              { -27812, 10, -4 },
              { -31163, 10, -4 },
              { -39706, 10, -4 },
              { -41851, 10, -4 },
              { -33109, 10, -4 },
              { 5349, 10, -4 },
              { -4051, 10, -4 },
              { 967, 10, -4 },
              { 10145, 10, -4 },
              { -13933, 10, -4 },
              { 17127, 10, -4 },
              { 2035, 10, -4 },
              { 16091, 10, -4 },
              { 14052, 10, -4 },
              { -31463, 10, -4 },
              { 3067, 10, -4 },
              { -1558, 10, -4 },
              { 13851, 10, -4 },
              { 2605, 10, -4 },
              { -2061, 10, -4 },
              { 13551, 10, -4 },
              { -27941, 10, -4 },
              { 3518, 10, -4 },
              { -15003, 10, -4 },
              { 1883, 10, -3 },
              { -202, 10, -3 },
              { 31727, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0341AE1500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1106641, 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 { 55843, 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 {
                  "10439779 11 18127412237588270353",
                  "11578080 2 16774077366891683006",
                  "12156800 1 17474965220885046350",
                  "12422481 6 18194674865701209150",
                  "12786520 15 17688345320246793641",
                  "14251757 17 16845579703346980267",
                  "14739800 52 18337951319615212253",
                  "14955137 171 18044373833956006922",
                  "15001296 14 18342466958569300073",
                  "15021287 119 18336819776084803226",
                  "15347590 135 17615411793334781315",
                  "15975801 100 18050027501318927308",
                  "17627616 140 18337388352624970545",
                  "20764821 26 18058743523281614689",
                  "21033648 29 17060336279945251735",
                  "437795 70 17841467810566421820",
                  "508180 173 17628394599329575388",
                  "5895379 119 18202007577244732333",
                  "5951187 136 18268434701560507988",
                  "6086070 43 18263629702455318109",
                  "9849439 229 17339565887268536993"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 75318, 10, -2 },
                  { 1273, 10, -2 },
                  { 568, 10, -2 },
                  { 293, 10, -2 },
                  { 1137, 10, -2 },
                  { 719, 10, -2 },
                  { 76, 10, -2 },
                  { 48, 10, -2 },
                  { -157, 10, -2 },
                  { -437, 10, -2 },
                  { -203, 10, -2 },
                  { -2, 10, 0 },
                  { -36, 10, -2 },
                  { -48, 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 { 1541442, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4375, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              210,
              116,
              86,
              61,
              45,
              92,
              170,
              2,
              192,
              182,
              167,
              183,
              127,
              122,
              26,
              94,
              193,
              203,
              172,
              52,
              141,
              93,
              189,
              132,
              151,
              211,
              34,
              74,
              153,
              177,
              213,
              110,
              96,
              76,
              145,
              146,
              71,
              53,
              150,
              204,
              216,
              155,
              185,
              168,
              140,
              44,
              198,
              187,
              121,
              196,
              163,
              72,
              40,
              174,
              115,
              58,
              119,
              186,
              214,
              95,
              159,
              60,
              160,
              10,
              63,
              107,
              194,
              66,
              144,
              188,
              108,
              142,
              84,
              33,
              191,
              81,
              139,
              208,
              147,
              78,
              80,
              184,
              16,
              201,
              161,
              39,
              123,
              169,
              134,
              35,
              120,
              124,
              111,
              136,
              212,
              88,
              22,
              5,
              30,
              156,
              59,
              209,
              173,
              43,
              6,
              133,
              148,
              162,
              118,
              199,
              197,
              57,
              179,
              171,
              180,
              90,
              125,
              207,
              73,
              129,
              149,
              137,
              87,
              114,
              13,
              175,
              100,
              135,
              101,
              157,
              68,
              75,
              42,
              28,
              165,
              112,
              206,
              164,
              47,
              3,
              24,
              178,
              109,
              91,
              98,
              158,
              106,
              104,
              105,
              126,
              190,
              128,
              97,
              85,
              17,
              202,
              176,
              166,
              4,
              195,
              102,
              8,
              79,
              12,
              99,
              138,
              7,
              152,
              103,
              27,
              89,
              62,
              154,
              51,
              49,
              31,
              21,
              54,
              29,
              113,
              56,
              83,
              200,
              36,
              46,
              70,
              14,
              50,
              181,
              131,
              143,
              117,
              205,
              25,
              82,
              11,
              15,
              69,
              215,
              9,
              77,
              23,
              65,
              130,
              19,
              67,
              37,
              64,
              18,
              38,
              20,
              32,
              55,
              41,
              48
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "43",
          "1 -0.18",
          "10 -0.66",
          "11 -0.73",
          "12 -0.76",
          "14 0.28",
          "15 0.3",
          "16 0.3",
          "17 0.3",
          "19 0.28",
          "2 1.45",
          "20 0.69",
          "22 0.54",
          "23 0.3",
          "24 0.09",
          "25 0.08",
          "26 0.3",
          "27 0.28",
          "28 -0.15",
          "29 -0.15",
          "3 -0.56",
          "30 0.2",
          "33 -0.15",
          "34 -0.01",
          "35 -0.15",
          "36 -0.15",
          "37 -0.15",
          "38 -0.15",
          "39 0.18",
          "4 -0.36",
          "5 -0.57",
          "55 0.37",
          "6 -0.57",
          "63 0.15",
          "64 0.15",
          "7 -0.65",
          "71 0.15",
          "72 0.42",
          "73 0.15",
          "74 0.15",
          "75 0.15",
          "76 0.15",
          "8 -0.65",
          "9 -0.66"
        }
      },
      {
        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 { 88, 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 {
          "11",
          "1 11 donor",
          "1 12 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "3 26 31 32 hydrophobe",
          "6 24 25 28 29 30 33 rings",
          "6 34 35 36 37 38 39 rings"
        }
      }
    },
    count {
      heavy-atom 39,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}