PC-Compounds ::= {
  {
    id {
      id cid 60183875
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        35,
        36,
        36,
        37,
        37,
        37,
        38,
        38,
        39,
        39,
        40,
        40,
        41,
        41,
        42
      },
      aid2 {
        9,
        17,
        15,
        22,
        75,
        24,
        10,
        12,
        15,
        11,
        24,
        25,
        14,
        20,
        27,
        9,
        10,
        13,
        43,
        11,
        44,
        45,
        46,
        47,
        48,
        22,
        23,
        49,
        50,
        51,
        52,
        15,
        16,
        18,
        19,
        21,
        53,
        54,
        20,
        28,
        21,
        29,
        30,
        31,
        55,
        56,
        57,
        58,
        59,
        26,
        60,
        61,
        62,
        36,
        37,
        63,
        64,
        65,
        66,
        32,
        67,
        33,
        68,
        34,
        69,
        35,
        70,
        34,
        71,
        35,
        72,
        73,
        74,
        38,
        39,
        76,
        77,
        78,
        40,
        79,
        41,
        80,
        42,
        81,
        42,
        82,
        83
      },
      order {
        single,
        single,
        double,
        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,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 8,
        above 9,
        top 10,
        bottom 13,
        below 43,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 1,
        top 8,
        bottom 11,
        below 44,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 5,
        top 22,
        bottom 23,
        below 49,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 26,
        above 24,
        top 36,
        bottom 37,
        below 63,
        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
        },
        conformers {
          {
            x {
              { -1906, 10, -4 },
              { 46387, 10, -4 },
              { 52568, 10, -4 },
              { -25584, 10, -4 },
              { 28798, 10, -4 },
              { -25913, 10, -4 },
              { 19408, 10, -4 },
              { 11857, 10, -4 },
              { -1667, 10, -4 },
              { 14601, 10, -4 },
              { -13789, 10, -4 },
              { 37841, 10, -4 },
              { 12673, 10, -4 },
              { 25133, 10, -4 },
              { 34302, 10, -4 },
              { 20925, 10, -4 },
              { 915, 10, -4 },
              { 12698, 10, -4 },
              { 24894, 10, -4 },
              { 11849, 10, -4 },
              { 15676, 10, -4 },
              { 47778, 10, -4 },
              { 45057, 10, -4 },
              { -31032, 10, -4 },
              { -31997, 10, -4 },
              { -43567, 10, -4 },
              { 21496, 10, -4 },
              { 5952, 10, -4 },
              { 38381, 10, -4 },
              { 4481, 10, -4 },
              { 20342, 10, -4 },
              { -1458, 10, -4 },
              { 42782, 10, -4 },
              { -2189, 10, -4 },
              { 3377, 10, -3 },
              { -56362, 10, -4 },
              { -42806, 10, -4 },
              { -68209, 10, -4 },
              { -56261, 10, -4 },
              { -79957, 10, -4 },
              { -68007, 10, -4 },
              { -79856, 10, -4 },
              { 19704, 10, -4 },
              { -281, 10, -3 },
              { 864, 10, -3 },
              { 11591, 10, -4 },
              { -13001, 10, -4 },
              { -1438, 10, -3 },
              { 3193, 10, -3 },
              { 9618, 10, -4 },
              { 22888, 10, -4 },
              { 6273, 10, -4 },
              { -3554, 10, -4 },
              { -4337, 10, -4 },
              { 43017, 10, -4 },
              { 56426, 10, -4 },
              { 52425, 10, -4 },
              { 50467, 10, -4 },
              { 37918, 10, -4 },
              { -29979, 10, -4 },
              { -42819, 10, -4 },
              { -27656, 10, -4 },
              { -43851, 10, -4 },
              { 11756, 10, -4 },
              { 26379, 10, -4 },
              { 2774, 10, -3 },
              { 6437, 10, -4 },
              { 45609, 10, -4 },
              { 3935, 10, -4 },
              { 13477, 10, -4 },
              { -6686, 10, -4 },
              { 53232, 10, -4 },
              { -799, 10, -3 },
              { 37162, 10, -4 },
              { 58747, 10, -4 },
              { -42982, 10, -4 },
              { -33534, 10, -4 },
              { -51219, 10, -4 },
              { -68415, 10, -4 },
              { -47311, 10, -4 },
              { -89183, 10, -4 },
              { -67943, 10, -4 },
              { -89004, 10, -4 }
            },
            y {
              { 3693, 10, -4 },
              { -188, 10, -3 },
              { 39897, 10, -4 },
              { -2683, 10, -4 },
              { 13154, 10, -4 },
              { 17326, 10, -4 },
              { -18342, 10, -4 },
              { 22671, 10, -4 },
              { 18001, 10, -4 },
              { 16633, 10, -4 },
              { 21952, 10, -4 },
              { 24078, 10, -4 },
              { 37984, 10, -4 },
              { -10383, 10, -4 },
              { 374, 10, -4 },
              { -1525, 10, -3 },
              { -1514, 10, -4 },
              { -26712, 10, -4 },
              { -9386, 10, -4 },
              { -28298, 10, -4 },
              { -2827, 10, -4 },
              { 26516, 10, -4 },
              { 20992, 10, -4 },
              { 4552, 10, -4 },
              { 2634, 10, -3 },
              { -442, 10, -4 },
              { -16842, 10, -4 },
              { -35981, 10, -4 },
              { -1037, 10, -3 },
              { -38557, 10, -4 },
              { 2581, 10, -4 },
              { -46297, 10, -4 },
              { -4876, 10, -4 },
              { -47533, 10, -4 },
              { 1607, 10, -4 },
              { 2866, 10, -4 },
              { -15587, 10, -4 },
              { 5027, 10, -4 },
              { 374, 10, -3 },
              { 8062, 10, -4 },
              { 6777, 10, -4 },
              { 8936, 10, -4 },
              { 19193, 10, -4 },
              { 22438, 10, -4 },
              { 7604, 10, -4 },
              { 23491, 10, -4 },
              { 17476, 10, -4 },
              { 32783, 10, -4 },
              { 33138, 10, -4 },
              { 42196, 10, -4 },
              { 41394, 10, -4 },
              { 42288, 10, -4 },
              { -11497, 10, -4 },
              { 4396, 10, -4 },
              { 2531, 10, -3 },
              { 19825, 10, -4 },
              { 12955, 10, -4 },
              { 29869, 10, -4 },
              { 18225, 10, -4 },
              { 36764, 10, -4 },
              { 25023, 10, -4 },
              { 24085, 10, -4 },
              { 4166, 10, -4 },
              { -17055, 10, -4 },
              { -7349, 10, -4 },
              { -25144, 10, -4 },
              { -35189, 10, -4 },
              { -15462, 10, -4 },
              { -39641, 10, -4 },
              { 7649, 10, -4 },
              { -53414, 10, -4 },
              { -5686, 10, -4 },
              { -55619, 10, -4 },
              { 5878, 10, -4 },
              { 4112, 10, -3 },
              { -21184, 10, -4 },
              { -18207, 10, -4 },
              { -19077, 10, -4 },
              { 4366, 10, -4 },
              { 1978, 10, -4 },
              { 9741, 10, -4 },
              { 7423, 10, -4 },
              { 1129, 10, -3 }
            },
            z {
              { 8178, 10, -4 },
              { -1331, 10, -3 },
              { -7539, 10, -4 },
              { -6852, 10, -4 },
              { -14767, 10, -4 },
              { 479, 10, -3 },
              { -18939, 10, -4 },
              { 1233, 10, -4 },
              { 7206, 10, -4 },
              { -1275, 10, -3 },
              { -1227, 10, -4 },
              { -18158, 10, -4 },
              { 973, 10, -4 },
              { -9291, 10, -4 },
              { -12505, 10, -4 },
              { 3021, 10, -4 },
              { 21149, 10, -4 },
              { 59, 10, -3 },
              { 15746, 10, -4 },
              { -1324, 10, -3 },
              { 24201, 10, -4 },
              { -682, 10, -3 },
              { -31214, 10, -4 },
              { 1562, 10, -4 },
              { 1472, 10, -3 },
              { 8904, 10, -4 },
              { -33219, 10, -4 },
              { 8828, 10, -4 },
              { 19586, 10, -4 },
              { -19268, 10, -4 },
              { 36321, 10, -4 },
              { 2955, 10, -4 },
              { 31613, 10, -4 },
              { -10893, 10, -4 },
              { 39973, 10, -4 },
              { 1412, 10, -4 },
              { 11265, 10, -4 },
              { 845, 10, -3 },
              { -12509, 10, -4 },
              { 1568, 10, -4 },
              { -19391, 10, -4 },
              { -12353, 10, -4 },
              { 8041, 10, -4 },
              { 17187, 10, -4 },
              { -14253, 10, -4 },
              { -20762, 10, -4 },
              { -112, 10, -2 },
              { -2692, 10, -4 },
              { -19921, 10, -4 },
              { 10613, 10, -4 },
              { -874, 10, -4 },
              { -6792, 10, -4 },
              { 21679, 10, -4 },
              { 28754, 10, -4 },
              { 2968, 10, -4 },
              { -7244, 10, -4 },
              { -30452, 10, -4 },
              { -3469, 10, -3 },
              { -39055, 10, -4 },
              { 12094, 10, -4 },
              { 15136, 10, -4 },
              { 24499, 10, -4 },
              { 18836, 10, -4 },
              { -38181, 10, -4 },
              { -3547, 10, -3 },
              { -36617, 10, -4 },
              { 19652, 10, -4 },
              { 13243, 10, -4 },
              { -30049, 10, -4 },
              { 43069, 10, -4 },
              { 9288, 10, -4 },
              { 34453, 10, -4 },
              { -15264, 10, -4 },
              { 49364, 10, -4 },
              { -131, 10, -4 },
              { 1841, 10, -4 },
              { 16485, 10, -4 },
              { 17356, 10, -4 },
              { 19295, 10, -4 },
              { -18378, 10, -4 },
              { 7048, 10, -4 },
              { -30233, 10, -4 },
              { -17713, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0396554300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 132762, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 55913, 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 {
                  "10675989 125 18189340078707718549",
                  "11093857 51 18341618087699170823",
                  "11421498 54 17488198005985376784",
                  "11443803 9 18335708295169299324",
                  "11578080 2 16842207682169148106",
                  "12156800 1 17840855597849408456",
                  "12539747 72 17975407233354982480",
                  "13150687 139 18338813290156779004",
                  "13617811 41 18343860009831840785",
                  "13636023 20 18057902246219411748",
                  "13636023 51 17312821593624304341",
                  "13726171 33 18117014349718960009",
                  "14068700 675 17628087689593558302",
                  "14863182 85 18342447106602216899",
                  "15082195 135 18267303136892774237",
                  "15183329 4 18114182996130968021",
                  "15324884 4 17616210778075001592",
                  "15484559 13 18411990160423196062",
                  "15664445 248 18267030465939390449",
                  "15968369 26 18187640259791846171",
                  "161222 10 17701511091515295031",
                  "17809404 112 17831558904539786989",
                  "19315092 285 17415820424368663251",
                  "19319366 153 18341892970301924335",
                  "20764821 26 18339074990940898231",
                  "20775438 99 18059586814392642006",
                  "21033648 29 14923954474044736920",
                  "23419403 2 15142332825508331704",
                  "27425 322 17025167472934107764",
                  "4112364 45 17749381590010168067",
                  "57359948 33 18194950865259691205",
                  "57527306 92 18040711447181757210",
                  "86090 222 17988916773943291579"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 82592, 10, -2 },
                  { 1425, 10, -2 },
                  { 491, 10, -2 },
                  { 338, 10, -2 },
                  { 358, 10, -1 },
                  { 371, 10, -2 },
                  { 15, 10, -1 },
                  { -9, 10, 0 },
                  { -318, 10, -2 },
                  { -436, 10, -2 },
                  { -225, 10, -2 },
                  { -522, 10, -2 },
                  { 15, 10, -2 },
                  { -146, 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 { 1780417, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 454, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              24,
              31,
              47,
              22,
              57,
              17,
              43,
              36,
              51,
              41,
              50,
              34,
              26,
              4,
              23,
              14,
              45,
              54,
              32,
              25,
              3,
              30,
              19,
              56,
              2,
              8,
              18,
              38,
              33,
              10,
              37,
              7,
              55,
              46,
              13,
              48,
              53,
              21,
              39,
              42,
              35,
              44,
              27,
              5,
              49,
              12,
              40,
              16,
              9,
              29,
              28,
              11,
              6,
              15,
              52,
              20
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "51",
          "1 -0.56",
          "10 0.3",
          "11 0.3",
          "12 0.3",
          "14 -0.24",
          "15 0.71",
          "16 -0.05",
          "17 0.42",
          "19 0.05",
          "2 -0.57",
          "20 -0.15",
          "21 -0.14",
          "22 0.28",
          "24 0.57",
          "25 0.3",
          "26 0.2",
          "27 0.26",
          "28 -0.15",
          "29 -0.15",
          "3 -0.68",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 -0.14",
          "38 -0.15",
          "39 -0.15",
          "4 -0.57",
          "40 -0.15",
          "41 -0.15",
          "42 -0.15",
          "5 -0.66",
          "6 -0.66",
          "67 0.15",
          "68 0.15",
          "69 0.15",
          "7 0.05",
          "70 0.15",
          "71 0.15",
          "72 0.15",
          "73 0.15",
          "74 0.15",
          "75 0.4",
          "79 0.15",
          "80 0.15",
          "81 0.15",
          "82 0.15",
          "83 0.15",
          "9 0.28"
        }
      },
      {
        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 { 82, 10, -1 }
      },
      {
        urn {
          label "Features",
          name "Pharmacophore",
          datatype stringlist,
          parameters "ImplicitMillsDean merged",
          version "1.8.3",
          software "OEShape",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "11",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 3 donor",
          "1 37 hydrophobe",
          "1 4 acceptor",
          "1 7 cation",
          "5 7 14 16 18 20 rings",
          "6 18 20 28 30 32 34 rings",
          "6 19 21 29 31 33 35 rings",
          "6 36 38 39 40 41 42 rings"
        }
      }
    },
    count {
      heavy-atom 42,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}