PC-Compounds ::= {
  {
    id {
      id cid 40469951
    },
    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,
        77,
        78,
        79,
        80
      },
      element {
        s,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      },
      charge {
        {
          aid 3,
          value -1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        32,
        32,
        32,
        33,
        33,
        33,
        34,
        34,
        34
      },
      aid2 {
        31,
        32,
        23,
        35,
        35,
        15,
        23,
        66,
        22,
        23,
        24,
        8,
        9,
        10,
        36,
        11,
        37,
        38,
        12,
        39,
        40,
        14,
        41,
        42,
        13,
        43,
        44,
        13,
        45,
        46,
        47,
        48,
        16,
        49,
        50,
        17,
        18,
        51,
        22,
        52,
        53,
        19,
        54,
        55,
        20,
        56,
        57,
        21,
        58,
        59,
        21,
        60,
        61,
        62,
        63,
        64,
        65,
        25,
        67,
        68,
        26,
        69,
        70,
        27,
        28,
        29,
        71,
        30,
        72,
        31,
        73,
        31,
        74,
        33,
        34,
        35,
        75,
        76,
        77,
        78,
        79,
        80
      },
      order {
        single,
        single,
        double,
        single,
        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,
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          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,
          77,
          78,
          79,
          80
        },
        conformers {
          {
            x {
              { -59104, 10, -4 },
              { 2663, 10, -3 },
              { -81701, 10, -4 },
              { -70149, 10, -4 },
              { 443, 10, -3 },
              { 14769, 10, -4 },
              { 65246, 10, -4 },
              { 70408, 10, -4 },
              { 76538, 10, -4 },
              { 53626, 10, -4 },
              { 82381, 10, -4 },
              { 88503, 10, -4 },
              { 93548, 10, -4 },
              { 45542, 10, -4 },
              { 3826, 10, -4 },
              { 33737, 10, -4 },
              { -6138, 10, -4 },
              { 463, 10, -4 },
              { -2066, 10, -3 },
              { -14071, 10, -4 },
              { -23797, 10, -4 },
              { 25843, 10, -4 },
              { 16107, 10, -4 },
              { 2016, 10, -4 },
              { -6636, 10, -4 },
              { -1966, 10, -3 },
              { -30985, 10, -4 },
              { -20372, 10, -4 },
              { -43021, 10, -4 },
              { -32408, 10, -4 },
              { -43732, 10, -4 },
              { -57831, 10, -4 },
              { -45544, 10, -4 },
              { -56631, 10, -4 },
              { -71172, 10, -4 },
              { 61661, 10, -4 },
              { 73303, 10, -4 },
              { 62427, 10, -4 },
              { 73063, 10, -4 },
              { 7983, 10, -3 },
              { 46937, 10, -4 },
              { 57277, 10, -4 },
              { 79164, 10, -4 },
              { 86177, 10, -4 },
              { 96589, 10, -4 },
              { 85643, 10, -4 },
              { 101671, 10, -4 },
              { 97744, 10, -4 },
              { 51851, 10, -4 },
              { 41816, 10, -4 },
              { 13779, 10, -4 },
              { 27175, 10, -4 },
              { 37386, 10, -4 },
              { -414, 10, -3 },
              { -4747, 10, -4 },
              { 223, 10, -3 },
              { 711, 10, -3 },
              { -22731, 10, -4 },
              { -27344, 10, -4 },
              { -16171, 10, -4 },
              { -1564, 10, -3 },
              { -23302, 10, -4 },
              { -34051, 10, -4 },
              { 32469, 10, -4 },
              { 22173, 10, -4 },
              { -4449, 10, -4 },
              { 432, 10, -3 },
              { -3398, 10, -4 },
              { -1105, 10, -4 },
              { -8744, 10, -4 },
              { -30543, 10, -4 },
              { -11612, 10, -4 },
              { -51744, 10, -4 },
              { -32765, 10, -4 },
              { -36111, 10, -4 },
              { -45569, 10, -4 },
              { -45299, 10, -4 },
              { -46785, 10, -4 },
              { -64294, 10, -4 },
              { -58088, 10, -4 }
            },
            y {
              { -22269, 10, -4 },
              { 34288, 10, -4 },
              { -29804, 10, -4 },
              { -49298, 10, -4 },
              { 33663, 10, -4 },
              { 14228, 10, -4 },
              { -22668, 10, -4 },
              { -32539, 10, -4 },
              { -13496, 10, -4 },
              { -1444, 10, -3 },
              { -40517, 10, -4 },
              { -21504, 10, -4 },
              { -31367, 10, -4 },
              { -8034, 10, -4 },
              { 47471, 10, -4 },
              { -7, 10, -3 },
              { 49261, 10, -4 },
              { 56713, 10, -4 },
              { 4791, 10, -3 },
              { 55349, 10, -4 },
              { 57282, 10, -4 },
              { 6669, 10, -4 },
              { 27909, 10, -4 },
              { 7114, 10, -4 },
              { 8046, 10, -4 },
              { 53, 10, -3 },
              { 6975, 10, -4 },
              { -1287, 10, -3 },
              { 24, 10, -4 },
              { -19822, 10, -4 },
              { -13375, 10, -4 },
              { -29036, 10, -4 },
              { -38063, 10, -4 },
              { -17469, 10, -4 },
              { -36791, 10, -4 },
              { -28593, 10, -4 },
              { -27101, 10, -4 },
              { -39493, 10, -4 },
              { -6999, 10, -4 },
              { -693, 10, -3 },
              { -20962, 10, -4 },
              { -6769, 10, -4 },
              { -47083, 10, -4 },
              { -4699, 10, -3 },
              { -14663, 10, -4 },
              { -26967, 10, -4 },
              { -37396, 10, -4 },
              { -25832, 10, -4 },
              { -1305, 10, -4 },
              { -15788, 10, -4 },
              { 50202, 10, -4 },
              { -6737, 10, -4 },
              { 7519, 10, -4 },
              { 41961, 10, -4 },
              { 59216, 10, -4 },
              { 67111, 10, -4 },
              { 54732, 10, -4 },
              { 37559, 10, -4 },
              { 50151, 10, -4 },
              { 62736, 10, -4 },
              { 45464, 10, -4 },
              { 67677, 10, -4 },
              { 55561, 10, -4 },
              { 13492, 10, -4 },
              { -695, 10, -4 },
              { 28961, 10, -4 },
              { -3429, 10, -4 },
              { 10439, 10, -4 },
              { 424, 10, -3 },
              { 18552, 10, -4 },
              { 1741, 10, -3 },
              { -18, 10, -1 },
              { 5246, 10, -4 },
              { -30244, 10, -4 },
              { -32516, 10, -4 },
              { -43548, 10, -4 },
              { -45608, 10, -4 },
              { -12693, 10, -4 },
              { -9778, 10, -4 },
              { -21229, 10, -4 }
            },
            z {
              { 10058, 10, -4 },
              { 1463, 10, -4 },
              { -7438, 10, -4 },
              { -9737, 10, -4 },
              { -4488, 10, -4 },
              { 4015, 10, -4 },
              { -2114, 10, -4 },
              { -12671, 10, -4 },
              { 2773, 10, -4 },
              { -7646, 10, -4 },
              { -7554, 10, -4 },
              { 7863, 10, -4 },
              { -2625, 10, -4 },
              { 3597, 10, -4 },
              { -874, 10, -3 },
              { -1962, 10, -4 },
              { -20244, 10, -4 },
              { 3012, 10, -4 },
              { -15666, 10, -4 },
              { 7552, 10, -4 },
              { -4042, 10, -4 },
              { 9196, 10, -4 },
              { 441, 10, -4 },
              { 26, 10, -2 },
              { 15144, 10, -4 },
              { 13881, 10, -4 },
              { 8903, 10, -4 },
              { 17692, 10, -4 },
              { 7739, 10, -4 },
              { 16529, 10, -4 },
              { 11552, 10, -4 },
              { -6736, 10, -4 },
              { -7598, 10, -4 },
              { -16635, 10, -4 },
              { -8114, 10, -4 },
              { 6418, 10, -4 },
              { -21756, 10, -4 },
              { -15536, 10, -4 },
              { 10872, 10, -4 },
              { -5383, 10, -4 },
              { -13407, 10, -4 },
              { -14585, 10, -4 },
              { 623, 10, -4 },
              { -1554, 10, -3 },
              { 10672, 10, -4 },
              { 16937, 10, -4 },
              { 1586, 10, -4 },
              { -11116, 10, -4 },
              { 9501, 10, -4 },
              { 10401, 10, -4 },
              { -12461, 10, -4 },
              { -7692, 10, -4 },
              { -8998, 10, -4 },
              { -2818, 10, -3 },
              { -24651, 10, -4 },
              { -26, 10, -4 },
              { 11505, 10, -4 },
              { -12704, 10, -4 },
              { -2406, 10, -3 },
              { 1537, 10, -3 },
              { 12039, 10, -4 },
              { -7512, 10, -4 },
              { -581, 10, -4 },
              { 14651, 10, -4 },
              { 16438, 10, -4 },
              { -3388, 10, -4 },
              { 56, 10, -3 },
              { -6316, 10, -4 },
              { 23831, 10, -4 },
              { 17525, 10, -4 },
              { 5892, 10, -4 },
              { 21573, 10, -4 },
              { 3884, 10, -4 },
              { 19603, 10, -4 },
              { -7431, 10, -4 },
              { -17106, 10, -4 },
              { 358, 10, -4 },
              { -1653, 10, -3 },
              { -15107, 10, -4 },
              { -26843, 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 "026985BF00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 647032, 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 { 45727, 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 {
                  "11062273 19 17973447899508285020",
                  "11331351 85 18341342132193226825",
                  "12013929 27 18121775291261657631",
                  "12645989 146 18410296925670379995",
                  "12758862 11 18268708304010521128",
                  "12977781 61 17625274013742089598",
                  "14068700 675 18272656761338473563",
                  "15927050 60 17758117004003515522",
                  "15968369 26 17538573501528093392",
                  "16989713 51 18338806594323895550",
                  "18365409 1 18044940060600717373",
                  "20691028 202 8934707891278511978",
                  "21424621 283 8718826488177267666",
                  "23559900 14 18118969332853482937",
                  "255183 313 17759548589550054272",
                  "255183 451 18337952393203977412",
                  "4017518 198 17905609904991762717",
                  "4046055 25 18409452496187129676",
                  "44280117 145 18339364046966889716",
                  "44317340 157 17759522562854367675",
                  "5223283 242 18262525926505421107",
                  "5718773 13 18272934942234120914",
                  "57634706 229 9151165476683161710",
                  "5969126 39 18336828594216715432",
                  "6698420 124 17407406837092369848"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 69656, 10, -2 },
                  { 243, 10, -1 },
                  { 1008, 10, -2 },
                  { 157, 10, -2 },
                  { 4601, 10, -2 },
                  { 1523, 10, -2 },
                  { -9, 10, -2 },
                  { -5318, 10, -2 },
                  { -565, 10, -2 },
                  { -1073, 10, -2 },
                  { -448, 10, -2 },
                  { -163, 10, -2 },
                  { 1, 10, -2 },
                  { -14, 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 { 1400247, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4093, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 16, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              106,
              100,
              138,
              42,
              123,
              140,
              104,
              128,
              40,
              139,
              108,
              18,
              75,
              11,
              24,
              48,
              15,
              65,
              124,
              59,
              117,
              25,
              141,
              115,
              84,
              152,
              78,
              90,
              122,
              91,
              49,
              38,
              149,
              22,
              76,
              80,
              153,
              50,
              98,
              17,
              36,
              79,
              12,
              44,
              113,
              129,
              27,
              107,
              111,
              127,
              33,
              23,
              45,
              29,
              137,
              131,
              53,
              81,
              119,
              41,
              132,
              77,
              31,
              52,
              118,
              19,
              148,
              69,
              150,
              121,
              62,
              26,
              133,
              2,
              35,
              151,
              43,
              94,
              93,
              7,
              146,
              70,
              126,
              82,
              37,
              112,
              39,
              109,
              116,
              14,
              135,
              72,
              102,
              83,
              55,
              97,
              136,
              101,
              16,
              125,
              30,
              87,
              134,
              103,
              144,
              147,
              154,
              32,
              66,
              63,
              89,
              60,
              54,
              92,
              145,
              96,
              3,
              99,
              56,
              85,
              67,
              88,
              74,
              10,
              68,
              58,
              130,
              105,
              114,
              6,
              142,
              28,
              21,
              64,
              9,
              57,
              95,
              86,
              46,
              20,
              61,
              13,
              34,
              120,
              143,
              4,
              47,
              73,
              110,
              8,
              51,
              5,
              71
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "24",
          "1 -0.33",
          "15 0.3",
          "2 -0.57",
          "22 0.3",
          "23 0.69",
          "24 0.3",
          "25 0.14",
          "26 -0.14",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.9",
          "30 -0.15",
          "31 0.1",
          "32 0.12",
          "35 0.91",
          "4 -0.9",
          "5 -0.73",
          "6 -0.66",
          "66 0.37",
          "71 0.15",
          "72 0.15",
          "73 0.15",
          "74 0.15"
        }
      },
      {
        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 { 164, 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 {
          "9",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "3 3 4 35 anion",
          "3 32 33 34 hydrophobe",
          "6 15 17 18 19 20 21 rings",
          "6 26 27 28 29 30 31 rings",
          "6 7 8 9 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 35,
      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
    }
  }
}