PC-Compounds ::= {
  {
    id {
      id cid 55964000
    },
    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
      },
      element {
        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,
        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,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        26,
        26,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        36
      },
      aid2 {
        11,
        15,
        25,
        8,
        15,
        40,
        11,
        14,
        41,
        25,
        28,
        53,
        32,
        35,
        9,
        11,
        37,
        10,
        38,
        39,
        12,
        13,
        18,
        42,
        19,
        43,
        16,
        21,
        17,
        20,
        44,
        26,
        27,
        22,
        45,
        22,
        46,
        23,
        25,
        24,
        47,
        48,
        24,
        49,
        50,
        29,
        51,
        30,
        52,
        32,
        54,
        55,
        31,
        56,
        31,
        57,
        58,
        33,
        34,
        59,
        36,
        60,
        36,
        61,
        62
      },
      order {
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 4,
        top 9,
        bottom 11,
        below 37,
        parity any,
        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
        },
        conformers {
          {
            x {
              { 18179, 10, -4 },
              { 27458, 10, -4 },
              { -57737, 10, -4 },
              { 34646, 10, -4 },
              { 35, 10, -4 },
              { -50454, 10, -4 },
              { -74434, 10, -4 },
              { 2244, 10, -3 },
              { 25427, 10, -4 },
              { 30755, 10, -4 },
              { 13492, 10, -4 },
              { 21937, 10, -4 },
              { 44496, 10, -4 },
              { -1113, 10, -3 },
              { 36132, 10, -4 },
              { -24032, 10, -4 },
              { 49223, 10, -4 },
              { 2686, 10, -3 },
              { 4942, 10, -3 },
              { -35036, 10, -4 },
              { -9232, 10, -4 },
              { 40601, 10, -4 },
              { -33138, 10, -4 },
              { -20236, 10, -4 },
              { -4849, 10, -3 },
              { 50088, 10, -4 },
              { 60654, 10, -4 },
              { -63265, 10, -4 },
              { 62385, 10, -4 },
              { 72952, 10, -4 },
              { 73817, 10, -4 },
              { -6574, 10, -3 },
              { -59173, 10, -4 },
              { -61693, 10, -4 },
              { -76632, 10, -4 },
              { -70577, 10, -4 },
              { 17551, 10, -4 },
              { 16269, 10, -4 },
              { 32451, 10, -4 },
              { 41808, 10, -4 },
              { -2245, 10, -4 },
              { 11209, 10, -4 },
              { 51475, 10, -4 },
              { -25178, 10, -4 },
              { 19994, 10, -4 },
              { 6012, 10, -3 },
              { 429, 10, -4 },
              { 44433, 10, -4 },
              { -41579, 10, -4 },
              { -1877, 10, -3 },
              { 41289, 10, -4 },
              { 60473, 10, -4 },
              { -42784, 10, -4 },
              { -63457, 10, -4 },
              { -71155, 10, -4 },
              { 6306, 10, -3 },
              { 81869, 10, -4 },
              { 83394, 10, -4 },
              { -5226, 10, -3 },
              { -56744, 10, -4 },
              { -83638, 10, -4 },
              { -72692, 10, -4 }
            },
            y {
              { 18071, 10, -4 },
              { 6945, 10, -4 },
              { 20253, 10, -4 },
              { 2861, 10, -4 },
              { 5281, 10, -4 },
              { -1722, 10, -4 },
              { -1234, 10, -4 },
              { -3221, 10, -4 },
              { -13335, 10, -4 },
              { -26491, 10, -4 },
              { 815, 10, -3 },
              { -36813, 10, -4 },
              { -28329, 10, -4 },
              { 13331, 10, -4 },
              { 7496, 10, -4 },
              { 8853, 10, -4 },
              { 13741, 10, -4 },
              { -48975, 10, -4 },
              { -40492, 10, -4 },
              { 16796, 10, -4 },
              { 2575, 10, -3 },
              { -50815, 10, -4 },
              { 29216, 10, -4 },
              { 33693, 10, -4 },
              { 12131, 10, -4 },
              { 23352, 10, -4 },
              { 9981, 10, -4 },
              { -7895, 10, -4 },
              { 29203, 10, -4 },
              { 15831, 10, -4 },
              { 25443, 10, -4 },
              { -9787, 10, -4 },
              { -19963, 10, -4 },
              { -21458, 10, -4 },
              { -2994, 10, -4 },
              { -12853, 10, -4 },
              { -8157, 10, -4 },
              { -15336, 10, -4 },
              { -9128, 10, -4 },
              { 4791, 10, -4 },
              { -3609, 10, -4 },
              { -35492, 10, -4 },
              { -20374, 10, -4 },
              { -718, 10, -4 },
              { -57011, 10, -4 },
              { -41924, 10, -4 },
              { 29915, 10, -4 },
              { -60284, 10, -4 },
              { 35538, 10, -4 },
              { 43365, 10, -4 },
              { 26446, 10, -4 },
              { 2325, 10, -4 },
              { -8032, 10, -4 },
              { -17554, 10, -4 },
              { -1675, 10, -4 },
              { 36691, 10, -4 },
              { 12855, 10, -4 },
              { 29987, 10, -4 },
              { -26623, 10, -4 },
              { -29314, 10, -4 },
              { 3974, 10, -4 },
              { -13833, 10, -4 }
            },
            z {
              { -17533, 10, -4 },
              { 19341, 10, -4 },
              { -8827, 10, -4 },
              { -2327, 10, -4 },
              { -9922, 10, -4 },
              { -10167, 10, -4 },
              { 12927, 10, -4 },
              { -7038, 10, -4 },
              { -18169, 10, -4 },
              { -13046, 10, -4 },
              { -12015, 10, -4 },
              { -9848, 10, -4 },
              { -11511, 10, -4 },
              { -13187, 10, -4 },
              { 10663, 10, -4 },
              { -10352, 10, -4 },
              { 13873, 10, -4 },
              { -5115, 10, -4 },
              { -6776, 10, -4 },
              { -13574, 10, -4 },
              { -19246, 10, -4 },
              { -3578, 10, -4 },
              { -19634, 10, -4 },
              { -2247, 10, -3 },
              { -10625, 10, -4 },
              { 23945, 10, -4 },
              { 6821, 10, -4 },
              { -7592, 10, -4 },
              { 26966, 10, -4 },
              { 9841, 10, -4 },
              { 19913, 10, -4 },
              { 7095, 10, -4 },
              { 13826, 10, -4 },
              { 27418, 10, -4 },
              { 2615, 10, -3 },
              { 33774, 10, -4 },
              { 1456, 10, -4 },
              { -239, 10, -2 },
              { -25495, 10, -4 },
              { -9252, 10, -4 },
              { -5526, 10, -4 },
              { -10977, 10, -4 },
              { -1398, 10, -3 },
              { -5333, 10, -4 },
              { -2618, 10, -4 },
              { -5581, 10, -4 },
              { -21722, 10, -4 },
              { 109, 10, -4 },
              { -22266, 10, -4 },
              { -27191, 10, -4 },
              { 29523, 10, -4 },
              { -878, 10, -4 },
              { -12225, 10, -4 },
              { -1276, 10, -3 },
              { -11972, 10, -4 },
              { 34804, 10, -4 },
              { 4401, 10, -4 },
              { 22274, 10, -4 },
              { 8773, 10, -4 },
              { 33048, 10, -4 },
              { 30632, 10, -4 },
              { 4436, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value sval "0355F16000000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1035892, 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 { 55824, 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 {
                  "10169797 241 17314532493920492873",
                  "11093857 5 17896319117255586457",
                  "117089 54 17969808336064165295",
                  "12342043 65 18265341594483205190",
                  "12717326 120 17313396655295927314",
                  "12758862 65 18042127725000415393",
                  "13540713 4 18192136114595623900",
                  "13782708 43 18264489477367008926",
                  "14415360 78 17700683232537794256",
                  "15510800 12 18040440993017716727",
                  "16994733 274 15625941001687921360",
                  "20501277 246 18411422847226230345",
                  "21796203 349 17773033051908718262",
                  "21814621 53 18339084762065239513",
                  "21927370 108 17414443780303381374",
                  "2260408 40 18342751718974075729",
                  "23559900 14 18045775681105842468",
                  "2747138 104 18187076278360353924",
                  "4144715 1 18118678825297882740",
                  "4461854 278 18336548338784272806",
                  "5104073 3 18200315394933146973",
                  "5109719 28 18270960249932143420",
                  "5911458 16 15625949789075400009",
                  "613672 6 18113611297143860327",
                  "6695519 79 18058709412471475752",
                  "6698420 124 17131263714449980824"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 70333, 10, -2 },
                  { 2303, 10, -2 },
                  { 572, 10, -2 },
                  { 314, 10, -2 },
                  { 22, 10, 0 },
                  { 735, 10, -2 },
                  { 22, 10, -1 },
                  { -116, 10, -2 },
                  { 2098, 10, -2 },
                  { -993, 10, -2 },
                  { -167, 10, -2 },
                  { 304, 10, -2 },
                  { -155, 10, -2 },
                  { 1036, 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 { 151953, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3811, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.01.18"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              25,
              95,
              163,
              78,
              205,
              81,
              269,
              87,
              24,
              268,
              259,
              64,
              264,
              316,
              241,
              179,
              256,
              267,
              295,
              255,
              275,
              101,
              53,
              147,
              229,
              293,
              236,
              104,
              51,
              180,
              297,
              62,
              260,
              292,
              258,
              170,
              50,
              15,
              159,
              85,
              296,
              183,
              233,
              188,
              324,
              187,
              281,
              193,
              47,
              318,
              245,
              82,
              99,
              149,
              97,
              186,
              44,
              166,
              151,
              176,
              195,
              299,
              288,
              84,
              48,
              210,
              321,
              20,
              168,
              190,
              272,
              111,
              305,
              315,
              103,
              198,
              55,
              142,
              138,
              201,
              244,
              92,
              189,
              160,
              209,
              230,
              246,
              265,
              69,
              249,
              298,
              273,
              203,
              235,
              284,
              32,
              90,
              174,
              177,
              234,
              250,
              222,
              196,
              283,
              132,
              109,
              70,
              173,
              262,
              232,
              169,
              167,
              43,
              115,
              154,
              204,
              158,
              303,
              112,
              155,
              182,
              71,
              129,
              141,
              33,
              311,
              102,
              184,
              304,
              247,
              221,
              227,
              120,
              77,
              175,
              5,
              237,
              156,
              10,
              215,
              40,
              65,
              157,
              137,
              117,
              317,
              56,
              294,
              276,
              208,
              224,
              114,
              270,
              26,
              314,
              121,
              161,
              194,
              218,
              165,
              307,
              302,
              45,
              91,
              136,
              107,
              148,
              63,
              86,
              134,
              133,
              7,
              123,
              280,
              4,
              131,
              128,
              140,
              238,
              191,
              52,
              312,
              219,
              162,
              220,
              192,
              228,
              279,
              290,
              239,
              75,
              105,
              116,
              125,
              150,
              39,
              289,
              22,
              94,
              225,
              282,
              145,
              285,
              88,
              206,
              242,
              223,
              27,
              286,
              306,
              36,
              202,
              171,
              310,
              19,
              37,
              178,
              212,
              308,
              118,
              263,
              231,
              320,
              243,
              60,
              130,
              58,
              30,
              16,
              251,
              199,
              9,
              254,
              217,
              17,
              152,
              110,
              287,
              54,
              76,
              278,
              153,
              277,
              80,
              207,
              181,
              319,
              135,
              325,
              213,
              248,
              12,
              271,
              313,
              257,
              83,
              59,
              216,
              119,
              214,
              61,
              197,
              41,
              122,
              98,
              28,
              274,
              127,
              46,
              67,
              8,
              68,
              23,
              96,
              309,
              72,
              106,
              211,
              13,
              139,
              253,
              291,
              79,
              38,
              164,
              100,
              226,
              29,
              266,
              200,
              146,
              1,
              300,
              74,
              3,
              18,
              57,
              42,
              66,
              126,
              322,
              252,
              323,
              89,
              261,
              6,
              93,
              34,
              49,
              14,
              172,
              301,
              144,
              143,
              11,
              240,
              185,
              113,
              108,
              35,
              31,
              73,
              124,
              21
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "57",
          "1 -0.57",
          "10 -0.14",
          "11 0.57",
          "12 -0.15",
          "13 -0.15",
          "14 0.12",
          "15 0.54",
          "16 -0.15",
          "17 0.09",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 0.09",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 0.54",
          "26 -0.15",
          "27 -0.15",
          "28 0.44",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 0.17",
          "33 -0.15",
          "34 -0.15",
          "35 0.16",
          "36 -0.15",
          "4 -0.73",
          "40 0.37",
          "41 0.37",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.55",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.37",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.73",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "7 -0.62",
          "8 0.36",
          "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 { 12, 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 {
          "11",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 donor",
          "1 6 donor",
          "1 7 acceptor",
          "6 10 12 13 18 19 22 rings",
          "6 14 16 20 21 23 24 rings",
          "6 17 26 27 29 30 31 rings",
          "6 7 32 33 34 35 36 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 12
    }
  }
}