PC-Compounds ::= {
  {
    id {
      id cid 222528
    },
    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
      },
      element {
        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,
        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,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27
      },
      aid2 {
        11,
        59,
        24,
        65,
        28,
        68,
        28,
        6,
        10,
        11,
        19,
        7,
        14,
        29,
        8,
        15,
        30,
        9,
        12,
        31,
        13,
        18,
        22,
        16,
        20,
        32,
        12,
        33,
        34,
        35,
        17,
        21,
        36,
        16,
        37,
        38,
        17,
        39,
        40,
        41,
        42,
        43,
        44,
        23,
        45,
        46,
        47,
        48,
        49,
        25,
        26,
        50,
        24,
        51,
        52,
        53,
        54,
        55,
        24,
        56,
        57,
        58,
        27,
        60,
        61,
        62,
        63,
        64,
        28,
        66,
        67
      },
      order {
        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,
        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
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 10,
        bottom 11,
        below 19,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 5,
        top 14,
        bottom 7,
        below 29,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 6,
        top 8,
        bottom 15,
        below 30,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 7,
        top 9,
        bottom 12,
        below 31,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 8,
        top 18,
        bottom 13,
        below 22,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 5,
        top 20,
        bottom 16,
        below 32,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 1,
        top 12,
        bottom 5,
        below 33,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 9,
        top 21,
        bottom 17,
        below 36,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 20,
        above 10,
        top 25,
        bottom 26,
        below 50,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 24,
        above 2,
        top 21,
        bottom 23,
        below 58,
        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
        },
        conformers {
          {
            x {
              { -1436, 10, -4 },
              { 58351, 10, -4 },
              { -73063, 10, -4 },
              { -63646, 10, -4 },
              { -9963, 10, -4 },
              { -138, 10, -4 },
              { 1308, 10, -3 },
              { 19962, 10, -4 },
              { 33876, 10, -4 },
              { -21965, 10, -4 },
              { -3382, 10, -4 },
              { 10302, 10, -4 },
              { 42908, 10, -4 },
              { -8618, 10, -4 },
              { 22279, 10, -4 },
              { -2266, 10, -3 },
              { 35928, 10, -4 },
              { 41406, 10, -4 },
              { -13987, 10, -4 },
              { -35231, 10, -4 },
              { 47968, 10, -4 },
              { 3208, 10, -3 },
              { 46068, 10, -4 },
              { 54974, 10, -4 },
              { -46199, 10, -4 },
              { -3365, 10, -3 },
              { -59757, 10, -4 },
              { -65488, 10, -4 },
              { 2442, 10, -4 },
              { 10919, 10, -4 },
              { 21945, 10, -4 },
              { -19377, 10, -4 },
              { -9341, 10, -4 },
              { 14964, 10, -4 },
              { 8713, 10, -4 },
              { 51857, 10, -4 },
              { -4795, 10, -4 },
              { -8896, 10, -4 },
              { 17642, 10, -4 },
              { 23527, 10, -4 },
              { -30013, 10, -4 },
              { -2543, 10, -3 },
              { 42304, 10, -4 },
              { 34708, 10, -4 },
              { 35315, 10, -4 },
              { 50298, 10, -4 },
              { -19384, 10, -4 },
              { -20453, 10, -4 },
              { -5365, 10, -4 },
              { -38345, 10, -4 },
              { 39807, 10, -4 },
              { 54946, 10, -4 },
              { 26442, 10, -4 },
              { 26913, 10, -4 },
              { 41812, 10, -4 },
              { 51622, 10, -4 },
              { 37525, 10, -4 },
              { 64311, 10, -4 },
              { 2605, 10, -4 },
              { -47532, 10, -4 },
              { -43045, 10, -4 },
              { -28322, 10, -4 },
              { -28709, 10, -4 },
              { -43229, 10, -4 },
              { 62845, 10, -4 },
              { -66889, 10, -4 },
              { -5934, 10, -3 },
              { -7678, 10, -3 }
            },
            y {
              { -18775, 10, -4 },
              { -13786, 10, -4 },
              { -9715, 10, -4 },
              { 10617, 10, -4 },
              { 839, 10, -4 },
              { 10334, 10, -4 },
              { 12189, 10, -4 },
              { -1746, 10, -4 },
              { -593, 10, -4 },
              { 1908, 10, -4 },
              { -13063, 10, -4 },
              { -12205, 10, -4 },
              { 971, 10, -3 },
              { 22653, 10, -4 },
              { 22114, 10, -4 },
              { 16989, 10, -4 },
              { 23273, 10, -4 },
              { -14203, 10, -4 },
              { 5715, 10, -4 },
              { -3694, 10, -4 },
              { 4347, 10, -4 },
              { 4013, 10, -4 },
              { -19361, 10, -4 },
              { -9132, 10, -4 },
              { -1495, 10, -4 },
              { -18491, 10, -4 },
              { -747, 10, -3 },
              { -974, 10, -4 },
              { 5959, 10, -4 },
              { 16433, 10, -4 },
              { -5396, 10, -4 },
              { -325, 10, -3 },
              { -20127, 10, -4 },
              { -22105, 10, -4 },
              { -9997, 10, -4 },
              { 11562, 10, -4 },
              { 28176, 10, -4 },
              { 29578, 10, -4 },
              { 32051, 10, -4 },
              { 19143, 10, -4 },
              { 22294, 10, -4 },
              { 18505, 10, -4 },
              { 2995, 10, -3 },
              { 28182, 10, -4 },
              { -21862, 10, -4 },
              { -1306, 10, -3 },
              { 15234, 10, -4 },
              { -1535, 10, -4 },
              { 7175, 10, -4 },
              { 1641, 10, -4 },
              { 3448, 10, -4 },
              { 11551, 10, -4 },
              { 13326, 10, -4 },
              { -3565, 10, -4 },
              { 5705, 10, -4 },
              { -28729, 10, -4 },
              { -21942, 10, -4 },
              { -7863, 10, -4 },
              { -27534, 10, -4 },
              { 9219, 10, -4 },
              { -5996, 10, -4 },
              { -24108, 10, -4 },
              { -19683, 10, -4 },
              { -23494, 10, -4 },
              { -22348, 10, -4 },
              { -5541, 10, -4 },
              { -18321, 10, -4 },
              { -5578, 10, -4 }
            },
            z {
              { -9691, 10, -4 },
              { -21474, 10, -4 },
              { 9957, 10, -4 },
              { 6271, 10, -4 },
              { 2091, 10, -4 },
              { -517, 10, -3 },
              { 2392, 10, -4 },
              { 408, 10, -3 },
              { 11393, 10, -4 },
              { -769, 10, -3 },
              { 3251, 10, -4 },
              { 10354, 10, -4 },
              { 3806, 10, -4 },
              { -8262, 10, -4 },
              { -4841, 10, -4 },
              { -11034, 10, -4 },
              { 1874, 10, -4 },
              { 12042, 10, -4 },
              { 16272, 10, -4 },
              { -2764, 10, -4 },
              { -9755, 10, -4 },
              { 26094, 10, -4 },
              { -1512, 10, -4 },
              { -8449, 10, -4 },
              { -13384, 10, -4 },
              { 889, 10, -4 },
              { -9568, 10, -4 },
              { 2827, 10, -4 },
              { -14955, 10, -4 },
              { 12247, 10, -4 },
              { -6088, 10, -4 },
              { -17059, 10, -4 },
              { 9007, 10, -4 },
              { 9838, 10, -4 },
              { 20951, 10, -4 },
              { 9927, 10, -4 },
              { -16908, 10, -4 },
              { 225, 10, -4 },
              { -501, 10, -3 },
              { -15321, 10, -4 },
              { -4876, 10, -4 },
              { -21527, 10, -4 },
              { -4051, 10, -4 },
              { 11604, 10, -4 },
              { 1696, 10, -3 },
              { 18407, 10, -4 },
              { 16065, 10, -4 },
              { 21315, 10, -4 },
              { 2283, 10, -3 },
              { 629, 10, -3 },
              { -17019, 10, -4 },
              { -14226, 10, -4 },
              { 27003, 10, -4 },
              { 32075, 10, -4 },
              { 30855, 10, -4 },
              { -188, 10, -4 },
              { -7881, 10, -4 },
              { -2842, 10, -4 },
              { -8476, 10, -4 },
              { -15285, 10, -4 },
              { -22883, 10, -4 },
              { -6841, 10, -4 },
              { 10531, 10, -4 },
              { 2437, 10, -4 },
              { -20451, 10, -4 },
              { -17676, 10, -4 },
              { -84, 10, -2 },
              { 18038, 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 "0003654000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 958993, 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 { 61081, 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 {
                  "10366900 7 17676490518850591904",
                  "10906281 52 18187657881730430723",
                  "11488393 25 17985266270548108055",
                  "11578080 2 17414700262284245104",
                  "11796584 16 16558470889222072694",
                  "11961588 58 16009039388636281260",
                  "11963148 33 18040425612429445195",
                  "12166972 35 18272654553984064385",
                  "12236239 1 18131632305365527489",
                  "12422481 6 18343298159257639543",
                  "12778500 126 16702029638599440203",
                  "12788726 201 17895464839538985553",
                  "13224815 77 17894623747756273384",
                  "13533116 47 17632295687969459408",
                  "13782708 43 17632289103816672567",
                  "14955137 171 18334864969613255173",
                  "15131766 46 15121508199194373712",
                  "15142383 8 15554446271324143552",
                  "15183329 4 18411414012631249223",
                  "15475509 8 18340217301305485557",
                  "15840311 113 18343866645767368081",
                  "17349148 13 18060138747258835381",
                  "18335252 98 14923953344853349937",
                  "19319366 153 17022894649614432482",
                  "21150785 3 15357702998140259751",
                  "21267235 1 18261110755380441210",
                  "21279426 13 18334284345679715109",
                  "21641784 216 17313385574021880269",
                  "21781051 124 17603312561240232506",
                  "21859007 373 13757804650755271195",
                  "221357 26 18408322168653951020",
                  "23081809 10 17275099579005896933",
                  "23522609 53 17970935309037755141",
                  "23559900 14 18337951298414714788",
                  "23569914 152 17328547676629607167",
                  "23569943 247 17987237729430794847",
                  "3004659 81 18272932726193720758",
                  "34797466 226 18409731794005532500",
                  "350125 39 18410292476047487501",
                  "4093350 32 17846501456766469068",
                  "4340502 62 15647043885083307016",
                  "46194498 28 18413953889044965740",
                  "465052 167 18334012791528617067",
                  "5104073 3 18262220136833209680",
                  "59755656 215 18130509639131585943"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 55275, 10, -2 },
                  { 1495, 10, -2 },
                  { 216, 10, -2 },
                  { 157, 10, -2 },
                  { 1703, 10, -2 },
                  { 54, 10, -2 },
                  { -32, 10, -2 },
                  { -424, 10, -2 },
                  { 161, 10, -2 },
                  { -131, 10, -2 },
                  { 32, 10, -2 },
                  { -132, 10, -2 },
                  { -21, 10, -2 },
                  { 6, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1158491, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3102, 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 "2010.05.05"
            },
            value ivec {
              1,
              5,
              3,
              4,
              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 {
          "11",
          "1 -0.68",
          "11 0.28",
          "2 -0.68",
          "24 0.28",
          "27 0.06",
          "28 0.66",
          "3 -0.65",
          "4 -0.57",
          "59 0.4",
          "65 0.4",
          "68 0.5"
        }
      },
      {
        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 { 62, 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 {
          "12",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 26 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 3 4 28 anion",
          "5 5 6 10 14 16 rings",
          "6 5 6 7 8 11 12 rings",
          "6 7 8 9 13 15 17 rings",
          "6 9 13 18 21 23 24 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}