PC-Compounds ::= {
  {
    id {
      id cid 6511353
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        15,
        15,
        15,
        16,
        16,
        16,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        29,
        30,
        30,
        31,
        32,
        32,
        32
      },
      aid2 {
        24,
        32,
        22,
        4,
        11,
        14,
        13,
        14,
        17,
        14,
        18,
        17,
        19,
        40,
        17,
        18,
        10,
        18,
        41,
        21,
        43,
        12,
        15,
        13,
        33,
        16,
        34,
        35,
        36,
        37,
        38,
        39,
        25,
        26,
        21,
        22,
        23,
        42,
        24,
        27,
        44,
        28,
        29,
        45,
        30,
        46,
        28,
        47,
        48,
        31,
        49,
        31,
        50,
        51,
        52,
        53,
        54
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 20,
        ltop 22,
        lbottom 23,
        right 21,
        rtop 42,
        rbottom 10,
        parity opposite,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { -69348, 10, -4 },
              { -43111, 10, -4 },
              { 45647, 10, -4 },
              { 56766, 10, -4 },
              { 32326, 10, -4 },
              { 23066, 10, -4 },
              { 18297, 10, -4 },
              { 8966, 10, -4 },
              { 203, 10, -4 },
              { -1251, 10, -3 },
              { 48252, 10, -4 },
              { 61929, 10, -4 },
              { 66645, 10, -4 },
              { 33131, 10, -4 },
              { 37696, 10, -4 },
              { 80651, 10, -4 },
              { 19943, 10, -4 },
              { 11225, 10, -4 },
              { 7099, 10, -4 },
              { -35773, 10, -4 },
              { -23077, 10, -4 },
              { -45901, 10, -4 },
              { -4004, 10, -3 },
              { -59894, 10, -4 },
              { 871, 10, -3 },
              { -5658, 10, -4 },
              { -52818, 10, -4 },
              { -62777, 10, -4 },
              { -2387, 10, -4 },
              { -16756, 10, -4 },
              { -15121, 10, -4 },
              { -75382, 10, -4 },
              { 67643, 10, -4 },
              { 42105, 10, -4 },
              { 32481, 10, -4 },
              { 30457, 10, -4 },
              { 87584, 10, -4 },
              { 82964, 10, -4 },
              { 82553, 10, -4 },
              { 27151, 10, -4 },
              { 1978, 10, -4 },
              { -20208, 10, -4 },
              { -14044, 10, -4 },
              { -32937, 10, -4 },
              { 18576, 10, -4 },
              { -7358, 10, -4 },
              { -55993, 10, -4 },
              { -72911, 10, -4 },
              { -1115, 10, -4 },
              { -26662, 10, -4 },
              { -2376, 10, -3 },
              { -82644, 10, -4 },
              { -68001, 10, -4 },
              { -80764, 10, -4 }
            },
            y {
              { 18743, 10, -4 },
              { 27112, 10, -4 },
              { 11743, 10, -4 },
              { 4439, 10, -4 },
              { -7234, 10, -4 },
              { 13822, 10, -4 },
              { -25962, 10, -4 },
              { -5526, 10, -4 },
              { 15187, 10, -4 },
              { 10713, 10, -4 },
              { 24776, 10, -4 },
              { 26039, 10, -4 },
              { 13208, 10, -4 },
              { 5854, 10, -4 },
              { 34717, 10, -4 },
              { 8893, 10, -4 },
              { -12242, 10, -4 },
              { 7491, 10, -4 },
              { -34483, 10, -4 },
              { 11127, 10, -4 },
              { 15397, 10, -4 },
              { 17879, 10, -4 },
              { 295, 10, -4 },
              { 12683, 10, -4 },
              { -48069, 10, -4 },
              { -29379, 10, -4 },
              { -3711, 10, -4 },
              { 2581, 10, -4 },
              { -56513, 10, -4 },
              { -37825, 10, -4 },
              { -51392, 10, -4 },
              { 29637, 10, -4 },
              { 34963, 10, -4 },
              { 4383, 10, -3 },
              { 37669, 10, -4 },
              { 31069, 10, -4 },
              { 17143, 10, -4 },
              { 845, 10, -4 },
              { 5233, 10, -4 },
              { -30703, 10, -4 },
              { 2495, 10, -3 },
              { 23528, 10, -4 },
              { 316, 10, -3 },
              { -4772, 10, -4 },
              { -52188, 10, -4 },
              { -1899, 10, -3 },
              { -11833, 10, -4 },
              { -1244, 10, -4 },
              { -67078, 10, -4 },
              { -33856, 10, -4 },
              { -57971, 10, -4 },
              { 34221, 10, -4 },
              { 37272, 10, -4 },
              { 26298, 10, -4 }
            },
            z {
              { -11645, 10, -4 },
              { -12172, 10, -4 },
              { -411, 10, -4 },
              { 1708, 10, -4 },
              { -2117, 10, -4 },
              { 4719, 10, -4 },
              { -3627, 10, -4 },
              { 3094, 10, -4 },
              { 9734, 10, -4 },
              { 10776, 10, -4 },
              { -3648, 10, -4 },
              { -3636, 10, -4 },
              { -273, 10, -4 },
              { 781, 10, -4 },
              { -6418, 10, -4 },
              { 1163, 10, -4 },
              { -741, 10, -4 },
              { 5674, 10, -4 },
              { -333, 10, -3 },
              { 4186, 10, -4 },
              { 3735, 10, -4 },
              { -4598, 10, -4 },
              { 12797, 10, -4 },
              { -3662, 10, -4 },
              { -534, 10, -4 },
              { -582, 10, -3 },
              { 12991, 10, -4 },
              { 4663, 10, -4 },
              { -228, 10, -4 },
              { -5514, 10, -4 },
              { -2718, 10, -4 },
              { -4928, 10, -4 },
              { -5754, 10, -4 },
              { -10624, 10, -4 },
              { 274, 10, -3 },
              { -13774, 10, -4 },
              { -777, 10, -4 },
              { -5891, 10, -4 },
              { 11306, 10, -4 },
              { -5131, 10, -4 },
              { 11806, 10, -4 },
              { -2873, 10, -4 },
              { 17357, 10, -4 },
              { 19233, 10, -4 },
              { 1434, 10, -4 },
              { -845, 10, -3 },
              { 1944, 10, -3 },
              { 5381, 10, -4 },
              { 1946, 10, -4 },
              { -7541, 10, -4 },
              { -2499, 10, -4 },
              { -11707, 10, -4 },
              { -2234, 10, -4 },
              { 4013, 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 "00635AF900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 958478, 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 { 67739, 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 {
                  "10835480 77 18335138644977238229",
                  "11135609 187 18340767040752212577",
                  "11135926 11 18340775849460955433",
                  "11136131 41 18334851671646362970",
                  "11146346 60 18262789796833679480",
                  "11719270 70 18339635647070027674",
                  "11991303 11 18337961211167683302",
                  "12107183 9 18408595956251528090",
                  "12977781 61 17532679886895523802",
                  "13150687 139 18411142403252615150",
                  "1361 2 18410291381004939453",
                  "13911987 19 18413671309940179193",
                  "13968360 50 18410290272760711890",
                  "14190465 44 18127680733869956624",
                  "14790565 3 18339082691231333615",
                  "14866123 147 18197220458532228258",
                  "15276724 80 17837217343605448504",
                  "15400415 2 18411138043660810625",
                  "15483637 11 18123752216803183422",
                  "15890870 6 18411418410208573605",
                  "15927050 60 18413670227429702566",
                  "16993438 75 18191027996386526195",
                  "17138139 8 17630582679039728759",
                  "17899979 129 18267308634276729553",
                  "18681886 176 18335136539968730872",
                  "19053607 189 18267007393960944729",
                  "19315958 150 18264772053037275045",
                  "19319366 153 18271518711143191135",
                  "19427546 62 18410012134709670621",
                  "20721686 124 18262231114832862739",
                  "20775438 99 17988650666507480462",
                  "23559900 14 17905042556906635291",
                  "23576562 1 18045233875973043796",
                  "249057 3 18411141364250493268",
                  "3103668 31 18122625221827750551",
                  "38695281 34 18410013230126940640",
                  "4058900 60 18341338799276966601",
                  "4403749 210 18336543936210484649",
                  "5265222 85 18339079410409361833",
                  "563151 97 18199196100522930433",
                  "59755656 520 18409443730638550078",
                  "6669772 16 18272377442857715334",
                  "9658208 31 18200303455071621152"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 60696, 10, -2 },
                  { 1848, 10, -2 },
                  { 676, 10, -2 },
                  { 94, 10, -2 },
                  { 176, 10, -2 },
                  { 1317, 10, -2 },
                  { -7, 10, -2 },
                  { -2452, 10, -2 },
                  { 169, 10, -2 },
                  { -198, 10, -2 },
                  { 173, 10, -2 },
                  { -105, 10, -2 },
                  { -29, 10, -2 },
                  { 71, 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 { 1316059, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3267, 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,
              233,
              178,
              185,
              166,
              41,
              241,
              30,
              209,
              223,
              56,
              81,
              238,
              230,
              96,
              127,
              130,
              149,
              229,
              103,
              247,
              133,
              198,
              86,
              175,
              75,
              170,
              132,
              150,
              144,
              78,
              38,
              211,
              216,
              40,
              135,
              244,
              92,
              111,
              88,
              73,
              84,
              194,
              195,
              187,
              242,
              248,
              140,
              121,
              100,
              189,
              108,
              234,
              76,
              80,
              165,
              212,
              109,
              153,
              42,
              220,
              50,
              196,
              24,
              176,
              146,
              34,
              99,
              141,
              180,
              119,
              213,
              128,
              113,
              206,
              110,
              161,
              71,
              129,
              26,
              186,
              145,
              137,
              227,
              32,
              207,
              226,
              143,
              131,
              134,
              228,
              106,
              173,
              214,
              168,
              164,
              95,
              58,
              44,
              197,
              199,
              139,
              191,
              33,
              64,
              142,
              151,
              217,
              14,
              116,
              98,
              117,
              105,
              45,
              167,
              240,
              27,
              69,
              224,
              97,
              77,
              87,
              246,
              192,
              152,
              4,
              215,
              31,
              15,
              61,
              181,
              237,
              79,
              101,
              90,
              57,
              63,
              102,
              49,
              158,
              65,
              62,
              148,
              21,
              10,
              190,
              118,
              19,
              245,
              159,
              55,
              16,
              67,
              203,
              112,
              235,
              210,
              221,
              28,
              68,
              147,
              177,
              157,
              46,
              60,
              231,
              225,
              83,
              115,
              182,
              59,
              53,
              200,
              163,
              136,
              82,
              74,
              179,
              35,
              54,
              3,
              239,
              52,
              91,
              184,
              124,
              93,
              43,
              218,
              51,
              2,
              70,
              202,
              208,
              104,
              89,
              219,
              20,
              66,
              85,
              204,
              126,
              48,
              162,
              201,
              222,
              120,
              72,
              232,
              155,
              18,
              9,
              39,
              205,
              174,
              25,
              23,
              172,
              114,
              249,
              138,
              243,
              36,
              17,
              47,
              37,
              154,
              12,
              193,
              22,
              169,
              13,
              183,
              107,
              156,
              123,
              11,
              29,
              188,
              236,
              8,
              94,
              125,
              171,
              5,
              122,
              7,
              6,
              160
            }
          }
        }
      }
    },
    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 -0.36",
          "10 -0.5",
          "11 -0.33",
          "12 -0.15",
          "13 0.11",
          "14 0.6",
          "15 0.18",
          "16 0.18",
          "17 0.72",
          "18 0.72",
          "19 0.1",
          "2 -0.57",
          "20 0.01",
          "21 -0.05",
          "22 0.54",
          "23 -0.15",
          "24 0.09",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 0.59",
          "30 -0.15",
          "31 -0.15",
          "32 0.28",
          "33 0.15",
          "4 -0.71",
          "40 0.4",
          "41 0.4",
          "42 0.15",
          "43 0.4",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.62",
          "50 0.15",
          "51 0.15",
          "6 -0.62",
          "7 -0.6",
          "8 -0.62",
          "9 -0.5"
        }
      },
      {
        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 { 7, 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 {
          "13",
          "1 1 acceptor",
          "1 10 donor",
          "1 2 acceptor",
          "1 4 acceptor",
          "1 7 donor",
          "1 9 donor",
          "4 3 5 6 14 cation",
          "4 5 7 8 17 cation",
          "4 6 8 9 18 cation",
          "5 3 4 11 12 13 rings",
          "6 19 25 26 29 30 31 rings",
          "6 20 22 23 24 27 28 rings",
          "6 5 6 8 14 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 27
    }
  }
}