PC-Compounds ::= {
  {
    id {
      id cid 5316348
    },
    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,
        81,
        82,
        83,
        84,
        85,
        86,
        87,
        88,
        89,
        90,
        91,
        92
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        30,
        31,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        33,
        34,
        35,
        36,
        37,
        38,
        38,
        38,
        39,
        39,
        40,
        41,
        41,
        41,
        42,
        42,
        42,
        43,
        43,
        43,
        44,
        44,
        45,
        45,
        46,
        46,
        47,
        47,
        48
      },
      aid2 {
        18,
        24,
        16,
        34,
        17,
        35,
        19,
        36,
        20,
        71,
        21,
        37,
        25,
        72,
        29,
        40,
        34,
        35,
        36,
        37,
        40,
        15,
        16,
        17,
        49,
        19,
        21,
        27,
        18,
        24,
        20,
        50,
        22,
        51,
        22,
        52,
        23,
        28,
        25,
        53,
        54,
        55,
        26,
        31,
        32,
        56,
        57,
        26,
        58,
        30,
        59,
        60,
        61,
        29,
        62,
        63,
        30,
        64,
        33,
        65,
        66,
        67,
        68,
        69,
        70,
        73,
        74,
        75,
        38,
        39,
        41,
        42,
        76,
        77,
        78,
        44,
        45,
        43,
        79,
        80,
        81,
        82,
        83,
        84,
        85,
        86,
        87,
        46,
        88,
        47,
        89,
        48,
        90,
        48,
        91,
        92
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        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,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 14,
        above 15,
        top 16,
        bottom 17,
        below 49,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 14,
        top 19,
        bottom 21,
        below 27,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 16,
        above 2,
        top 18,
        bottom 14,
        below 24,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 17,
        above 3,
        top 14,
        bottom 20,
        below 50,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 1,
        top 16,
        bottom 22,
        below 51,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 4,
        top 22,
        bottom 15,
        below 52,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 5,
        top 23,
        bottom 17,
        below 28,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 6,
        top 15,
        bottom 25,
        below 53,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 25,
        above 7,
        top 21,
        bottom 26,
        below 58,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 29,
        above 8,
        top 28,
        bottom 30,
        below 64,
        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,
          77,
          78,
          79,
          80,
          81,
          82,
          83,
          84,
          85,
          86,
          87,
          88,
          89,
          90,
          91,
          92
        },
        conformers {
          {
            x {
              { -10363, 10, -4 },
              { -13902, 10, -4 },
              { -19515, 10, -4 },
              { 34101, 10, -4 },
              { -14559, 10, -4 },
              { 22181, 10, -4 },
              { 39499, 10, -4 },
              { 89, 10, -3 },
              { -19125, 10, -4 },
              { -18387, 10, -4 },
              { 44289, 10, -4 },
              { 40851, 10, -4 },
              { -10457, 10, -4 },
              { 2596, 10, -4 },
              { 1513, 10, -3 },
              { -6408, 10, -4 },
              { -5607, 10, -4 },
              { 55, 10, -3 },
              { 22348, 10, -4 },
              { -4569, 10, -4 },
              { 2581, 10, -3 },
              { 13666, 10, -4 },
              { 9234, 10, -4 },
              { -15541, 10, -4 },
              { 30298, 10, -4 },
              { 19539, 10, -4 },
              { 10819, 10, -4 },
              { -801, 10, -3 },
              { 3954, 10, -4 },
              { 17597, 10, -4 },
              { 11454, 10, -4 },
              { 9662, 10, -4 },
              { 27833, 10, -4 },
              { -22173, 10, -4 },
              { -24501, 10, -4 },
              { 44316, 10, -4 },
              { 30645, 10, -4 },
              { -36196, 10, -4 },
              { -38871, 10, -4 },
              { -6396, 10, -4 },
              { 55899, 10, -4 },
              { 25603, 10, -4 },
              { -8817, 10, -4 },
              { -44497, 10, -4 },
              { -46748, 10, -4 },
              { -57998, 10, -4 },
              { -6025, 10, -3 },
              { -65874, 10, -4 },
              { 7162, 10, -4 },
              { -1762, 10, -4 },
              { 1841, 10, -4 },
              { 25088, 10, -4 },
              { 35148, 10, -4 },
              { 12031, 10, -4 },
              { 19076, 10, -4 },
              { -13645, 10, -4 },
              { -2636, 10, -3 },
              { 36348, 10, -4 },
              { 5146, 10, -4 },
              { 4667, 10, -4 },
              { 19567, 10, -4 },
              { -15949, 10, -4 },
              { -12855, 10, -4 },
              { 4984, 10, -4 },
              { 5708, 10, -4 },
              { 7981, 10, -4 },
              { 21908, 10, -4 },
              { 2285, 10, -4 },
              { 19533, 10, -4 },
              { 7913, 10, -4 },
              { -15312, 10, -4 },
              { 42436, 10, -4 },
              { 2622, 10, -3 },
              { 38098, 10, -4 },
              { 27116, 10, -4 },
              { -36249, 10, -4 },
              { -41559, 10, -4 },
              { -4134, 10, -3 },
              { 64103, 10, -4 },
              { 59376, 10, -4 },
              { 5292, 10, -3 },
              { 15432, 10, -4 },
              { 32009, 10, -4 },
              { 25873, 10, -4 },
              { -16, 10, -3 },
              { -17741, 10, -4 },
              { -10232, 10, -4 },
              { -38485, 10, -4 },
              { -42681, 10, -4 },
              { -62378, 10, -4 },
              { -66393, 10, -4 },
              { -76388, 10, -4 }
            },
            y {
              { 3648, 10, -4 },
              { 15877, 10, -4 },
              { -723, 10, -3 },
              { -6978, 10, -4 },
              { -4427, 10, -4 },
              { -24231, 10, -4 },
              { -6938, 10, -4 },
              { 34414, 10, -4 },
              { 27446, 10, -4 },
              { -30108, 10, -4 },
              { 13391, 10, -4 },
              { -34867, 10, -4 },
              { 49324, 10, -4 },
              { -521, 10, -4 },
              { -8879, 10, -4 },
              { 4668, 10, -4 },
              { -6138, 10, -4 },
              { 9108, 10, -4 },
              { -293, 10, -4 },
              { 1542, 10, -4 },
              { -12242, 10, -4 },
              { 2576, 10, -4 },
              { -207, 10, -4 },
              { -3408, 10, -4 },
              { -1269, 10, -4 },
              { 6636, 10, -4 },
              { -22544, 10, -4 },
              { 16673, 10, -4 },
              { 26319, 10, -4 },
              { 19806, 10, -4 },
              { -14956, 10, -4 },
              { 7036, 10, -4 },
              { 28682, 10, -4 },
              { 21967, 10, -4 },
              { -19827, 10, -4 },
              { 1156, 10, -4 },
              { -3481, 10, -3 },
              { 20991, 10, -4 },
              { -19592, 10, -4 },
              { 45631, 10, -4 },
              { -7181, 10, -4 },
              { -46643, 10, -4 },
              { 53052, 10, -4 },
              { -30409, 10, -4 },
              { -8557, 10, -4 },
              { -3019, 10, -3 },
              { -8339, 10, -4 },
              { -19157, 10, -4 },
              { 8705, 10, -4 },
              { -1613, 10, -3 },
              { 19919, 10, -4 },
              { 926, 10, -3 },
              { -14268, 10, -4 },
              { -6674, 10, -4 },
              { 9048, 10, -4 },
              { -14133, 10, -4 },
              { -2344, 10, -4 },
              { 555, 10, -3 },
              { -21592, 10, -4 },
              { -28373, 10, -4 },
              { -28609, 10, -4 },
              { 18293, 10, -4 },
              { 19757, 10, -4 },
              { 32831, 10, -4 },
              { -17354, 10, -4 },
              { -22312, 10, -4 },
              { -1701, 10, -3 },
              { 295, 10, -3 },
              { 5683, 10, -4 },
              { 17793, 10, -4 },
              { 76, 10, -3 },
              { 165, 10, -4 },
              { 29079, 10, -4 },
              { 25466, 10, -4 },
              { 38871, 10, -4 },
              { 20357, 10, -4 },
              { 30143, 10, -4 },
              { 12409, 10, -4 },
              { -626, 10, -4 },
              { -13505, 10, -4 },
              { -13276, 10, -4 },
              { -4907, 10, -3 },
              { -55276, 10, -4 },
              { -4448, 10, -3 },
              { 52174, 10, -4 },
              { 49116, 10, -4 },
              { 63667, 10, -4 },
              { -39065, 10, -4 },
              { -97, 10, -4 },
              { -38609, 10, -4 },
              { 234, 10, -4 },
              { -18989, 10, -4 }
            },
            z {
              { -36074, 10, -4 },
              { -9622, 10, -4 },
              { 4821, 10, -4 },
              { -24374, 10, -4 },
              { 30766, 10, -4 },
              { 9557, 10, -4 },
              { 22238, 10, -4 },
              { 7878, 10, -4 },
              { -28925, 10, -4 },
              { 71, 10, -2 },
              { -28245, 10, -4 },
              { 1072, 10, -4 },
              { 21392, 10, -4 },
              { -3788, 10, -4 },
              { -8671, 10, -4 },
              { -15164, 10, -4 },
              { 8298, 10, -4 },
              { -2813, 10, -3 },
              { -19737, 10, -4 },
              { 2223, 10, -3 },
              { 2755, 10, -4 },
              { -32013, 10, -4 },
              { 29412, 10, -4 },
              { -24492, 10, -4 },
              { 12897, 10, -4 },
              { 20224, 10, -4 },
              { -14705, 10, -4 },
              { 21325, 10, -4 },
              { 19321, 10, -4 },
              { 17268, 10, -4 },
              { 33725, 10, -4 },
              { 43351, 10, -4 },
              { 1062, 10, -3 },
              { -18417, 10, -4 },
              { 4636, 10, -4 },
              { -28326, 10, -4 },
              { 7822, 10, -4 },
              { -13221, 10, -4 },
              { 909, 10, -4 },
              { 10457, 10, -4 },
              { -329, 10, -2 },
              { 15512, 10, -4 },
              { -2338, 10, -4 },
              { -5867, 10, -4 },
              { 4189, 10, -4 },
              { -9367, 10, -4 },
              { 69, 10, -3 },
              { -6088, 10, -4 },
              { -481, 10, -4 },
              { 10163, 10, -4 },
              { -29337, 10, -4 },
              { -15067, 10, -4 },
              { -2592, 10, -4 },
              { -37674, 10, -4 },
              { -39035, 10, -4 },
              { -25228, 10, -4 },
              { -23559, 10, -4 },
              { 6854, 10, -4 },
              { -2394, 10, -3 },
              { -7797, 10, -4 },
              { -17321, 10, -4 },
              { 13981, 10, -4 },
              { 3071, 10, -3 },
              { 281, 10, -2 },
              { 42775, 10, -4 },
              { 26522, 10, -4 },
              { 36185, 10, -4 },
              { 50352, 10, -4 },
              { 4797, 10, -3 },
              { 43058, 10, -4 },
              { 38938, 10, -4 },
              { 28199, 10, -4 },
              { -193, 10, -4 },
              { 12607, 10, -4 },
              { 14594, 10, -4 },
              { -2307, 10, -4 },
              { -15909, 10, -4 },
              { -17548, 10, -4 },
              { -3596, 10, -3 },
              { -24692, 10, -4 },
              { -41467, 10, -4 },
              { 12328, 10, -4 },
              { 135, 10, -2 },
              { 26219, 10, -4 },
              { -8964, 10, -4 },
              { -7238, 10, -4 },
              { -118, 10, -4 },
              { -8523, 10, -4 },
              { 9659, 10, -4 },
              { -14649, 10, -4 },
              { 3281, 10, -4 },
              { -8804, 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 "00511EFC00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2172906, 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 { 76536, 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 {
                  "10032420 55 18125752070183513048",
                  "11421498 54 18266201494502270414",
                  "11578080 2 18338506461228360280",
                  "12156800 1 18260261975380566228",
                  "12633046 712 18266724814966252767",
                  "12788726 201 18267602220818485263",
                  "133893 2 17124841517790949137",
                  "13636023 20 18201163259926237677",
                  "14068700 675 18335698287431568250",
                  "14955137 171 15841567283346213023",
                  "15815584 197 18056165129890676106",
                  "20764821 26 18339629041652867497",
                  "244849 19 17910632602496825251",
                  "3380486 145 15982825807169516210",
                  "469060 322 17913524344106025788",
                  "513532 50 17904197380288349775",
                  "57527306 92 17630325466259673536",
                  "57527452 28 17617153213621342826"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 91152, 10, -2 },
                  { 898, 10, -2 },
                  { 539, 10, -2 },
                  { 437, 10, -2 },
                  { 1025, 10, -2 },
                  { 409, 10, -2 },
                  { 38, 10, -2 },
                  { -874, 10, -2 },
                  { 474, 10, -2 },
                  { 3, 10, -1 },
                  { -204, 10, -2 },
                  { -416, 10, -2 },
                  { 92, 10, -2 },
                  { 26, 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 { 1950486, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4942, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              3,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "48",
          "1 -0.52",
          "10 -0.57",
          "11 -0.57",
          "12 -0.57",
          "13 -0.57",
          "16 0.26",
          "17 0.28",
          "18 0.26",
          "19 0.28",
          "2 -0.41",
          "20 0.28",
          "21 0.28",
          "23 0.14",
          "24 0.26",
          "25 0.42",
          "26 -0.28",
          "29 0.42",
          "3 -0.43",
          "30 -0.28",
          "33 0.14",
          "34 0.66",
          "35 0.63",
          "36 0.66",
          "37 0.66",
          "38 0.06",
          "39 0.09",
          "4 -0.43",
          "40 0.66",
          "41 0.06",
          "42 0.06",
          "43 0.06",
          "44 -0.15",
          "45 -0.15",
          "46 -0.15",
          "47 -0.15",
          "48 -0.15",
          "5 -0.68",
          "6 -0.43",
          "7 -0.68",
          "71 0.4",
          "72 0.4",
          "8 -0.43",
          "88 0.15",
          "89 0.15",
          "9 -0.57",
          "90 0.15",
          "91 0.15",
          "92 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 { 13, 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 {
          "15",
          "1 1 acceptor",
          "1 10 acceptor",
          "1 11 acceptor",
          "1 12 acceptor",
          "1 13 acceptor",
          "1 5 acceptor",
          "1 5 donor",
          "1 7 acceptor",
          "1 7 donor",
          "1 9 acceptor",
          "3 23 31 32 hydrophobe",
          "4 1 16 18 24 rings",
          "6 14 15 16 18 19 22 rings",
          "6 20 23 26 28 29 30 rings",
          "6 39 44 45 46 47 48 rings"
        }
      }
    },
    count {
      heavy-atom 48,
      atom-chiral 10,
      atom-chiral-def 10,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}