PC-Compounds ::= {
  {
    id {
      id cid 439577
    },
    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
      },
      element {
        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,
        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,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28
      },
      aid2 {
        22,
        65,
        3,
        6,
        7,
        14,
        4,
        9,
        29,
        5,
        12,
        30,
        8,
        10,
        31,
        11,
        13,
        32,
        10,
        33,
        34,
        15,
        16,
        18,
        11,
        35,
        36,
        37,
        38,
        39,
        40,
        17,
        41,
        42,
        21,
        23,
        43,
        44,
        45,
        46,
        17,
        19,
        20,
        47,
        48,
        49,
        50,
        51,
        52,
        22,
        53,
        54,
        22,
        55,
        56,
        24,
        57,
        58,
        59,
        60,
        61,
        62,
        25,
        63,
        64,
        26,
        66,
        27,
        28,
        67,
        68,
        69,
        70,
        71,
        72
      },
      order {
        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,
        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
      }
    },
    stereo {
      tetrahedral {
        center 2,
        above 3,
        top 6,
        bottom 7,
        below 14,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 3,
        above 2,
        top 9,
        bottom 4,
        below 29,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 4,
        above 3,
        top 5,
        bottom 12,
        below 30,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 4,
        top 8,
        bottom 10,
        below 31,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 2,
        top 13,
        bottom 11,
        below 32,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 5,
        top 16,
        bottom 15,
        below 18,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 6,
        top 21,
        bottom 23,
        below 43,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 22,
        above 1,
        top 20,
        bottom 19,
        below 59,
        parity counterclockwise,
        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
        },
        conformers {
          {
            x {
              { 76718, 10, -4 },
              { -769, 10, -3 },
              { -1266, 10, -4 },
              { 13885, 10, -4 },
              { 2062, 10, -3 },
              { -22515, 10, -4 },
              { -1672, 10, -4 },
              { 36263, 10, -4 },
              { -9988, 10, -4 },
              { 13652, 10, -4 },
              { -24133, 10, -4 },
              { 1968, 10, -3 },
              { -32911, 10, -4 },
              { -5648, 10, -4 },
              { 42132, 10, -4 },
              { 42685, 10, -4 },
              { 34542, 10, -4 },
              { 39822, 10, -4 },
              { 57132, 10, -4 },
              { 57915, 10, -4 },
              { -47354, 10, -4 },
              { 6248, 10, -3 },
              { -30222, 10, -4 },
              { -5051, 10, -3 },
              { -64848, 10, -4 },
              { -70431, 10, -4 },
              { -85121, 10, -4 },
              { -63216, 10, -4 },
              { -2849, 10, -4 },
              { 16004, 10, -4 },
              { 18995, 10, -4 },
              { -23626, 10, -4 },
              { -4255, 10, -4 },
              { -5283, 10, -4 },
              { -9661, 10, -4 },
              { -6832, 10, -4 },
              { 16127, 10, -4 },
              { 17414, 10, -4 },
              { -28508, 10, -4 },
              { -30666, 10, -4 },
              { 16995, 10, -4 },
              { 1528, 10, -3 },
              { -32422, 10, -4 },
              { -9664, 10, -4 },
              { 4904, 10, -4 },
              { -10531, 10, -4 },
              { 38635, 10, -4 },
              { 39983, 10, -4 },
              { 39258, 10, -4 },
              { 37255, 10, -4 },
              { 50532, 10, -4 },
              { 34624, 10, -4 },
              { 60205, 10, -4 },
              { 61961, 10, -4 },
              { 62525, 10, -4 },
              { 6157, 10, -3 },
              { -4953, 10, -3 },
              { -54281, 10, -4 },
              { 59123, 10, -4 },
              { -27634, 10, -4 },
              { -22463, 10, -4 },
              { -39135, 10, -4 },
              { -48519, 10, -4 },
              { -44006, 10, -4 },
              { 7948, 10, -3 },
              { -71318, 10, -4 },
              { -90097, 10, -4 },
              { -90159, 10, -4 },
              { -86561, 10, -4 },
              { -67674, 10, -4 },
              { -52612, 10, -4 },
              { -6391, 10, -3 }
            },
            y {
              { -579, 10, -3 },
              { 7584, 10, -4 },
              { -6395, 10, -4 },
              { -6274, 10, -4 },
              { 317, 10, -3 },
              { 3655, 10, -4 },
              { 1623, 10, -3 },
              { 3942, 10, -4 },
              { -15047, 10, -4 },
              { 17026, 10, -4 },
              { -9211, 10, -4 },
              { -20448, 10, -4 },
              { 1426, 10, -3 },
              { 14499, 10, -4 },
              { -10032, 10, -4 },
              { 9988, 10, -4 },
              { -20728, 10, -4 },
              { 12816, 10, -4 },
              { -11508, 10, -4 },
              { 889, 10, -3 },
              { 946, 10, -3 },
              { -5552, 10, -4 },
              { 26947, 10, -4 },
              { 5905, 10, -4 },
              { 1863, 10, -4 },
              { -10275, 10, -4 },
              { -123, 10, -2 },
              { -22676, 10, -4 },
              { -10174, 10, -4 },
              { -269, 10, -3 },
              { -1548, 10, -4 },
              { 777, 10, -4 },
              { 121, 10, -2 },
              { 26513, 10, -4 },
              { -25607, 10, -4 },
              { -1436, 10, -3 },
              { 23158, 10, -4 },
              { 22465, 10, -4 },
              { -7206, 10, -4 },
              { -16365, 10, -4 },
              { -26184, 10, -4 },
              { -25709, 10, -4 },
              { 16893, 10, -4 },
              { 24675, 10, -4 },
              { 15373, 10, -4 },
              { 9083, 10, -4 },
              { 4916, 10, -4 },
              { 20568, 10, -4 },
              { -30423, 10, -4 },
              { 23313, 10, -4 },
              { 1266, 10, -3 },
              { 9556, 10, -4 },
              { -2203, 10, -3 },
              { -6683, 10, -4 },
              { 15269, 10, -4 },
              { 12761, 10, -4 },
              { 824, 10, -4 },
              { 17334, 10, -4 },
              { -1152, 10, -3 },
              { 24792, 10, -4 },
              { 33123, 10, -4 },
              { 33341, 10, -4 },
              { 14452, 10, -4 },
              { -2162, 10, -4 },
              { -15052, 10, -4 },
              { 1005, 10, -3 },
              { -31, 10, -2 },
              { -15765, 10, -4 },
              { -19794, 10, -4 },
              { -26539, 10, -4 },
              { -2093, 10, -3 },
              { -30428, 10, -4 }
            },
            z {
              { 11897, 10, -4 },
              { -6535, 10, -4 },
              { -554, 10, -3 },
              { -7811, 10, -4 },
              { 2568, 10, -4 },
              { -4416, 10, -4 },
              { 4631, 10, -4 },
              { 392, 10, -4 },
              { -14586, 10, -4 },
              { 3493, 10, -4 },
              { -12851, 10, -4 },
              { -6604, 10, -4 },
              { -7739, 10, -4 },
              { -20243, 10, -4 },
              { -2057, 10, -4 },
              { 13235, 10, -4 },
              { -5009, 10, -4 },
              { -11779, 10, -4 },
              { -95, 10, -3 },
              { 13778, 10, -4 },
              { -5098, 10, -4 },
              { 12043, 10, -4 },
              { 451, 10, -4 },
              { 9499, 10, -4 },
              { 11519, 10, -4 },
              { 9841, 10, -4 },
              { 12481, 10, -4 },
              { 5391, 10, -4 },
              { 4705, 10, -4 },
              { -17947, 10, -4 },
              { 12398, 10, -4 },
              { 6132, 10, -4 },
              { 14466, 10, -4 },
              { 4497, 10, -4 },
              { -11715, 10, -4 },
              { -25057, 10, -4 },
              { -5221, 10, -4 },
              { 12232, 10, -4 },
              { -22697, 10, -4 },
              { -7743, 10, -4 },
              { -15558, 10, -4 },
              { 1961, 10, -4 },
              { -18379, 10, -4 },
              { -20274, 10, -4 },
              { -22972, 10, -4 },
              { -28408, 10, -4 },
              { 221, 10, -2 },
              { 14236, 10, -4 },
              { -6429, 10, -4 },
              { -10021, 10, -4 },
              { -1406, 10, -3 },
              { -20846, 10, -4 },
              { -1543, 10, -4 },
              { -9541, 10, -4 },
              { 6137, 10, -4 },
              { 23371, 10, -4 },
              { -11505, 10, -4 },
              { -8383, 10, -4 },
              { 20613, 10, -4 },
              { 10864, 10, -4 },
              { -4113, 10, -4 },
              { 623, 10, -4 },
              { 16062, 10, -4 },
              { 13027, 10, -4 },
              { 10828, 10, -4 },
              { 14655, 10, -4 },
              { 15727, 10, -4 },
              { 3397, 10, -4 },
              { 20334, 10, -4 },
              { -3833, 10, -4 },
              { 3416, 10, -4 },
              { 13092, 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 "0006B51900000005"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 817987, 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 { 45774, 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 {
                  "10 15 18342174496474876592",
                  "106641 1 18413388756393459563",
                  "10693767 8 12540681631273730752",
                  "11456790 92 17561074771110388938",
                  "11578080 2 16844149346088353346",
                  "11646440 116 17775284962926855024",
                  "11963148 33 18113611279142221219",
                  "12035758 1 18130783464570679369",
                  "12166972 35 14490195986194280574",
                  "13073987 5 18129945559379946776",
                  "13140716 1 18129090302779969824",
                  "13540713 4 17984711013323504533",
                  "13782708 43 17603866671892261371",
                  "13811026 1 18408884028218273037",
                  "14068700 675 17385728019729956781",
                  "14251764 18 17561079228811291229",
                  "14341114 176 18272936007559336373",
                  "14849402 71 17489299862491620169",
                  "15188451 53 17530684316662164347",
                  "15196674 1 18201706367705485222",
                  "15510800 12 17677067801737855459",
                  "15706992 2 15697721505525717066",
                  "17349148 13 13984948372791657884",
                  "1813 80 17603589607857604677",
                  "18608769 82 18411701006108405930",
                  "20028762 73 17967254204047326427",
                  "20105231 36 18060428988976584526",
                  "21130935 74 18189331265424473090",
                  "21267235 1 18342745079049361038",
                  "21304304 249 18114467851151826203",
                  "21424621 283 13110974115213642759",
                  "21623969 137 18342741801646493987",
                  "21637258 2 16877941642146195405",
                  "21781051 124 18338813272755707590",
                  "21792934 111 18411135832306300689",
                  "22149856 69 18199767889903460689",
                  "22224240 67 17775569745819602519",
                  "255183 313 17775565373326676423",
                  "29717793 49 12757150168860899554",
                  "3178227 256 18202283623541049840",
                  "3383291 50 18259985994184070291",
                  "4340502 62 18202567276024039750",
                  "5104073 3 18198906911831636289",
                  "59682541 35 18411980294904331592",
                  "9953998 17 18273216400874390195"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 57036, 10, -2 },
                  { 194, 10, -1 },
                  { 226, 10, -2 },
                  { 148, 10, -2 },
                  { 1548, 10, -2 },
                  { 0, 10, 0 },
                  { -12, 10, -2 },
                  { 746, 10, -2 },
                  { 1233, 10, -2 },
                  { 11, 10, -1 },
                  { -25, 10, -2 },
                  { -2, 10, -2 },
                  { -1, 10, -1 },
                  { 119, 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 { 1186595, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3244, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              5,
              4,
              10,
              7,
              9,
              11,
              1,
              8,
              3,
              6,
              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 {
          "15",
          "1 -0.68",
          "12 0.14",
          "15 -0.28",
          "17 -0.29",
          "19 0.14",
          "22 0.28",
          "24 0.14",
          "25 -0.29",
          "26 -0.28",
          "27 0.14",
          "28 0.14",
          "49 0.15",
          "65 0.4",
          "66 0.15",
          "8 0.14"
        }
      },
      {
        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 { 6, 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 {
          "9",
          "1 1 acceptor",
          "1 1 donor",
          "1 23 hydrophobe",
          "3 26 27 28 hydrophobe",
          "4 13 21 24 25 hydrophobe",
          "5 2 3 6 9 11 rings",
          "6 2 3 4 5 7 10 rings",
          "6 4 5 8 12 15 17 rings",
          "6 8 15 16 19 20 22 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 8,
      atom-chiral-def 8,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}