PC-Compounds ::= {
  {
    id {
      id cid 68297370
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        17,
        19,
        19,
        20,
        21,
        21,
        21,
        22,
        23,
        24,
        24,
        25,
        26,
        26,
        27,
        27,
        27,
        28,
        29,
        29,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        36,
        38,
        38,
        39,
        40,
        40,
        40,
        41,
        41,
        41,
        42,
        42,
        42,
        43,
        43,
        43,
        44,
        44,
        44
      },
      aid2 {
        18,
        24,
        11,
        13,
        12,
        15,
        16,
        40,
        23,
        41,
        35,
        42,
        36,
        43,
        37,
        44,
        18,
        25,
        11,
        12,
        45,
        46,
        47,
        48,
        49,
        50,
        16,
        19,
        17,
        18,
        20,
        22,
        23,
        17,
        51,
        20,
        52,
        53,
        22,
        26,
        29,
        54,
        28,
        25,
        33,
        34,
        28,
        55,
        30,
        31,
        32,
        56,
        30,
        57,
        58,
        36,
        59,
        35,
        60,
        38,
        61,
        39,
        62,
        37,
        37,
        39,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70,
        71,
        72,
        73,
        74,
        75,
        76,
        77,
        78,
        79
      },
      order {
        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,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 29,
        ltop 21,
        lbottom 57,
        right 30,
        rtop 27,
        rbottom 58,
        parity any,
        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,
          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
        },
        conformers {
          {
            x {
              { 26091, 10, -4 },
              { -39499, 10, -4 },
              { -51367, 10, -4 },
              { -28745, 10, -4 },
              { -66999, 10, -4 },
              { 38393, 10, -4 },
              { 40844, 10, -4 },
              { 5347, 10, -3 },
              { 21782, 10, -4 },
              { -58993, 10, -4 },
              { -4487, 10, -3 },
              { -59302, 10, -4 },
              { -26034, 10, -4 },
              { 1579, 10, -4 },
              { -45558, 10, -4 },
              { -20636, 10, -4 },
              { -6829, 10, -4 },
              { 15869, 10, -4 },
              { -17625, 10, -4 },
              { -382, 10, -3 },
              { -25636, 10, -4 },
              { -31665, 10, -4 },
              { -53422, 10, -4 },
              { 3985, 10, -3 },
              { 35541, 10, -4 },
              { -33498, 10, -4 },
              { 1213, 10, -3 },
              { -47392, 10, -4 },
              { -11148, 10, -4 },
              { -2538, 10, -4 },
              { 1969, 10, -3 },
              { 18453, 10, -4 },
              { 53475, 10, -4 },
              { 45233, 10, -4 },
              { 32338, 10, -4 },
              { 33574, 10, -4 },
              { 39898, 10, -4 },
              { 6286, 10, -3 },
              { 58816, 10, -4 },
              { -2243, 10, -3 },
              { -74295, 10, -4 },
              { 29934, 10, -4 },
              { 33602, 10, -4 },
              { 58878, 10, -4 },
              { -65263, 10, -4 },
              { -63192, 10, -4 },
              { -45157, 10, -4 },
              { -38929, 10, -4 },
              { -55842, 10, -4 },
              { -69675, 10, -4 },
              { -2171, 10, -4 },
              { -21374, 10, -4 },
              { 2136, 10, -4 },
              { -26061, 10, -4 },
              { -28982, 10, -4 },
              { -52858, 10, -4 },
              { -745, 10, -3 },
              { -6024, 10, -4 },
              { 14274, 10, -4 },
              { 12382, 10, -4 },
              { 56706, 10, -4 },
              { 42181, 10, -4 },
              { 73458, 10, -4 },
              { 66256, 10, -4 },
              { -15938, 10, -4 },
              { -17211, 10, -4 },
              { -30368, 10, -4 },
              { -84922, 10, -4 },
              { -72873, 10, -4 },
              { -72014, 10, -4 },
              { 36417, 10, -4 },
              { 24708, 10, -4 },
              { 23102, 10, -4 },
              { 40956, 10, -4 },
              { 26964, 10, -4 },
              { 28313, 10, -4 },
              { 6977, 10, -3 },
              { 55308, 10, -4 },
              { 56222, 10, -4 }
            },
            y {
              { 31598, 10, -4 },
              { 29077, 10, -4 },
              { -868, 10, -4 },
              { 19612, 10, -4 },
              { -18896, 10, -4 },
              { -32935, 10, -4 },
              { -6461, 10, -4 },
              { -21029, 10, -4 },
              { 1538, 10, -3 },
              { 21971, 10, -4 },
              { 27474, 10, -4 },
              { 8421, 10, -4 },
              { 27563, 10, -4 },
              { 24549, 10, -4 },
              { -10987, 10, -4 },
              { 22811, 10, -4 },
              { 21305, 10, -4 },
              { 22992, 10, -4 },
              { 30809, 10, -4 },
              { 29301, 10, -4 },
              { -22482, 10, -4 },
              { -12229, 10, -4 },
              { -19999, 10, -4 },
              { 24699, 10, -4 },
              { 16254, 10, -4 },
              { -31495, 10, -4 },
              { -17056, 10, -4 },
              { -30254, 10, -4 },
              { -23773, 10, -4 },
              { -15641, 10, -4 },
              { -11046, 10, -4 },
              { -24402, 10, -4 },
              { 26621, 10, -4 },
              { 9506, 10, -4 },
              { -25736, 10, -4 },
              { -1238, 10, -3 },
              { -19723, 10, -4 },
              { 19825, 10, -4 },
              { 11374, 10, -4 },
              { 14824, 10, -4 },
              { -28516, 10, -4 },
              { -38751, 10, -4 },
              { 863, 10, -4 },
              { -32169, 10, -4 },
              { 2894, 10, -3 },
              { 21072, 10, -4 },
              { 37267, 10, -4 },
              { 20592, 10, -4 },
              { 9366, 10, -4 },
              { 4905, 10, -4 },
              { 1768, 10, -3 },
              { 34789, 10, -4 },
              { 31803, 10, -4 },
              { -4941, 10, -4 },
              { -39552, 10, -4 },
              { -37608, 10, -4 },
              { -32273, 10, -4 },
              { -7258, 10, -4 },
              { -5456, 10, -4 },
              { -28696, 10, -4 },
              { 33197, 10, -4 },
              { 2861, 10, -4 },
              { 21166, 10, -4 },
              { 6157, 10, -4 },
              { 22426, 10, -4 },
              { 5353, 10, -4 },
              { 12767, 10, -4 },
              { -26134, 10, -4 },
              { -38654, 10, -4 },
              { -2779, 10, -3 },
              { -44164, 10, -4 },
              { -31104, 10, -4 },
              { -46138, 10, -4 },
              { 4934, 10, -4 },
              { -5651, 10, -4 },
              { 9406, 10, -4 },
              { -31829, 10, -4 },
              { -41573, 10, -4 },
              { -31661, 10, -4 }
            },
            z {
              { 6939, 10, -4 },
              { 1618, 10, -4 },
              { 13989, 10, -4 },
              { -22201, 10, -4 },
              { -357, 10, -4 },
              { -13959, 10, -4 },
              { 25876, 10, -4 },
              { 5993, 10, -4 },
              { -12648, 10, -4 },
              { 13622, 10, -4 },
              { 14734, 10, -4 },
              { 6726, 10, -4 },
              { 218, 10, -4 },
              { -2393, 10, -4 },
              { 6795, 10, -4 },
              { -11734, 10, -4 },
              { -13039, 10, -4 },
              { -3739, 10, -4 },
              { 10864, 10, -4 },
              { 9559, 10, -4 },
              { -598, 10, -4 },
              { 6687, 10, -4 },
              { -381, 10, -4 },
              { -832, 10, -4 },
              { -11107, 10, -4 },
              { -7775, 10, -4 },
              { 5894, 10, -4 },
              { -7665, 10, -4 },
              { -705, 10, -4 },
              { 586, 10, -3 },
              { 15958, 10, -4 },
              { -4138, 10, -4 },
              { 1965, 10, -4 },
              { -18843, 10, -4 },
              { -4105, 10, -4 },
              { 1599, 10, -3 },
              { 5958, 10, -4 },
              { -584, 10, -3 },
              { -16114, 10, -4 },
              { -34061, 10, -4 },
              { -7951, 10, -4 },
              { -23862, 10, -4 },
              { 35743, 10, -4 },
              { 13061, 10, -4 },
              { 7943, 10, -4 },
              { 23707, 10, -4 },
              { 19648, 10, -4 },
              { 20879, 10, -4 },
              { -3648, 10, -4 },
              { 656, 10, -3 },
              { -22143, 10, -4 },
              { 20247, 10, -4 },
              { 18286, 10, -4 },
              { 12445, 10, -4 },
              { -13516, 10, -4 },
              { -13467, 10, -4 },
              { -6369, 10, -4 },
              { 11797, 10, -4 },
              { 2352, 10, -3 },
              { -11999, 10, -4 },
              { 9977, 10, -4 },
              { -26877, 10, -4 },
              { -3836, 10, -4 },
              { -2207, 10, -3 },
              { -38538, 10, -4 },
              { -32313, 10, -4 },
              { -4132, 10, -3 },
              { -6804, 10, -4 },
              { -4057, 10, -4 },
              { -1864, 10, -3 },
              { -30834, 10, -4 },
              { -29711, 10, -4 },
              { -19531, 10, -4 },
              { 42762, 10, -4 },
              { 4153, 10, -3 },
              { 31401, 10, -4 },
              { 12168, 10, -4 },
              { 8745, 10, -4 },
              { 23668, 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 "0412229A00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1814491, 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 { 6607, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10864689 126 17545324081683397069",
                  "11513181 2 18272100387439171663",
                  "12107698 1 18261386733427403810",
                  "12422481 6 18409163294896219129",
                  "13111901 25 18335420154371079864",
                  "14394314 77 18339934787680646513",
                  "15001296 14 18336555940417346889",
                  "15274700 259 17824235195965057317",
                  "15351334 14 16917055703210446444",
                  "15351339 4 18409445920749942569",
                  "15484559 13 16818509499696273861",
                  "15781502 13 17122003296418694798",
                  "15815584 197 17974027316313584650",
                  "15968369 153 18058996372480210217",
                  "16112460 7 18338249163013241737",
                  "20721686 56 18260833739054934115",
                  "20764821 26 18337670823737940766",
                  "22121540 332 17775000224017462208",
                  "4144715 1 18261968426365202923",
                  "469060 322 17458909352557357861",
                  "513532 50 17772470333909118202",
                  "59755656 215 18263084465042022308"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 86328, 10, -2 },
                  { 1596, 10, -2 },
                  { 572, 10, -2 },
                  { 231, 10, -2 },
                  { 944, 10, -2 },
                  { 106, 10, -2 },
                  { -5, 10, -2 },
                  { 47, 10, -1 },
                  { 84, 10, -2 },
                  { -2, 10, -2 },
                  { -85, 10, -2 },
                  { -164, 10, -2 },
                  { -2, 10, -1 },
                  { -201, 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 { 1860923, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4789, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              126,
              102,
              36,
              54,
              63,
              131,
              2,
              75,
              137,
              50,
              13,
              128,
              103,
              22,
              130,
              104,
              132,
              6,
              95,
              31,
              111,
              3,
              66,
              43,
              28,
              89,
              96,
              112,
              98,
              72,
              4,
              107,
              136,
              9,
              134,
              47,
              19,
              12,
              108,
              14,
              116,
              23,
              106,
              127,
              46,
              53,
              117,
              84,
              39,
              113,
              88,
              7,
              120,
              97,
              62,
              79,
              34,
              26,
              91,
              45,
              76,
              129,
              125,
              73,
              93,
              10,
              122,
              18,
              123,
              121,
              38,
              105,
              119,
              90,
              135,
              100,
              56,
              64,
              30,
              67,
              80,
              32,
              99,
              87,
              110,
              82,
              85,
              21,
              51,
              118,
              70,
              74,
              59,
              61,
              133,
              114,
              60,
              109,
              81,
              42,
              37,
              29,
              24,
              115,
              101,
              44,
              57,
              33,
              65,
              92,
              52,
              83,
              68,
              49,
              58,
              48,
              20,
              5,
              124,
              27,
              69,
              25,
              78,
              94,
              35,
              41,
              55,
              11,
              40,
              71,
              15,
              8,
              17,
              16,
              86,
              77
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "57",
          "1 -0.08",
          "11 0.28",
          "12 0.28",
          "13 0.08",
          "14 0.05",
          "15 0.08",
          "16 0.08",
          "17 -0.15",
          "18 0.33",
          "19 -0.15",
          "2 -0.36",
          "20 -0.15",
          "21 0.03",
          "22 -0.15",
          "23 0.08",
          "24 0.04",
          "25 0.23",
          "26 -0.15",
          "27 0.03",
          "28 -0.15",
          "29 -0.18",
          "3 -0.36",
          "30 -0.18",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 0.08",
          "36 0.08",
          "37 0.08",
          "38 -0.15",
          "39 -0.15",
          "4 -0.36",
          "40 0.28",
          "41 0.28",
          "42 0.28",
          "43 0.28",
          "44 0.28",
          "5 -0.36",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.36",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "7 -0.36",
          "8 -0.36",
          "9 -0.57"
        }
      },
      {
        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 { 14, 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 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "5 1 9 18 24 25 rings",
          "6 13 14 16 17 19 20 rings",
          "6 15 21 22 23 26 28 rings",
          "6 24 25 33 34 38 39 rings",
          "6 27 31 32 35 36 37 rings"
        }
      }
    },
    count {
      heavy-atom 44,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}