PC-Compounds ::= {
  {
    id {
      id cid 6434253
    },
    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
      },
      element {
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        28,
        29,
        29,
        30,
        30
      },
      aid2 {
        19,
        57,
        21,
        67,
        27,
        74,
        5,
        6,
        9,
        12,
        7,
        10,
        31,
        8,
        11,
        32,
        8,
        33,
        34,
        35,
        36,
        13,
        37,
        38,
        15,
        16,
        39,
        14,
        17,
        40,
        41,
        42,
        14,
        43,
        44,
        45,
        46,
        18,
        47,
        48,
        49,
        50,
        51,
        20,
        52,
        19,
        53,
        54,
        21,
        55,
        22,
        56,
        23,
        24,
        25,
        26,
        58,
        59,
        60,
        61,
        62,
        63,
        27,
        64,
        65,
        28,
        30,
        29,
        66,
        29,
        68,
        69,
        70,
        71,
        72,
        73
      },
      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,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 5,
        top 9,
        bottom 6,
        below 12,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 4,
        top 10,
        bottom 7,
        below 31,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 4,
        top 8,
        bottom 11,
        below 32,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 5,
        top 15,
        bottom 16,
        below 39,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 1,
        top 18,
        bottom 21,
        below 55,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 27,
        above 3,
        top 29,
        bottom 25,
        below 66,
        parity counterclockwise,
        type tetrahedral
      },
      planar {
        left 11,
        ltop 6,
        lbottom 14,
        right 17,
        rtop 52,
        rbottom 20,
        parity opposite,
        type planar
      },
      planar {
        left 20,
        ltop 17,
        lbottom 56,
        right 22,
        rtop 25,
        rbottom 26,
        parity same,
        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
        },
        conformers {
          {
            x {
              { 57812, 10, -4 },
              { 78258, 10, -4 },
              { -70416, 10, -4 },
              { 6792, 10, -4 },
              { 19942, 10, -4 },
              { -2511, 10, -4 },
              { 15427, 10, -4 },
              { 534, 10, -4 },
              { 7597, 10, -4 },
              { 311, 10, -2 },
              { -16636, 10, -4 },
              { 2195, 10, -4 },
              { -4679, 10, -4 },
              { -17777, 10, -4 },
              { 4332, 10, -3 },
              { 34665, 10, -4 },
              { -27573, 10, -4 },
              { 48738, 10, -4 },
              { 61176, 10, -4 },
              { -40996, 10, -4 },
              { 66775, 10, -4 },
              { -5195, 10, -3 },
              { 56764, 10, -4 },
              { 71658, 10, -4 },
              { -65885, 10, -4 },
              { -5132, 10, -3 },
              { -74747, 10, -4 },
              { -60052, 10, -4 },
              { -7439, 10, -3 },
              { -43823, 10, -4 },
              { 23436, 10, -4 },
              { 986, 10, -4 },
              { 16621, 10, -4 },
              { 21239, 10, -4 },
              { -5497, 10, -4 },
              { -1428, 10, -4 },
              { 8588, 10, -4 },
              { 16343, 10, -4 },
              { 27894, 10, -4 },
              { 1813, 10, -4 },
              { -7777, 10, -4 },
              { 887, 10, -3 },
              { -5829, 10, -4 },
              { -2727, 10, -4 },
              { -25359, 10, -4 },
              { -20733, 10, -4 },
              { 5131, 10, -3 },
              { 4073, 10, -3 },
              { 43991, 10, -4 },
              { 36318, 10, -4 },
              { 27202, 10, -4 },
              { -25881, 10, -4 },
              { 41025, 10, -4 },
              { 51176, 10, -4 },
              { 69079, 10, -4 },
              { -42478, 10, -4 },
              { 49508, 10, -4 },
              { 61375, 10, -4 },
              { 53772, 10, -4 },
              { 478, 10, -2 },
              { 63411, 10, -4 },
              { 78843, 10, -4 },
              { 76908, 10, -4 },
              { -65441, 10, -4 },
              { -70492, 10, -4 },
              { -8506, 10, -3 },
              { 84755, 10, -4 },
              { -55658, 10, -4 },
              { -60362, 10, -4 },
              { -79312, 10, -4 },
              { -7994, 10, -3 },
              { -43687, 10, -4 },
              { -38006, 10, -4 },
              { -60941, 10, -4 }
            },
            y {
              { -18677, 10, -4 },
              { -22976, 10, -4 },
              { -9461, 10, -4 },
              { 15663, 10, -4 },
              { 7795, 10, -4 },
              { 3943, 10, -4 },
              { -4955, 10, -4 },
              { -6842, 10, -4 },
              { 25914, 10, -4 },
              { 15216, 10, -4 },
              { 8561, 10, -4 },
              { 22929, 10, -4 },
              { 25687, 10, -4 },
              { 21687, 10, -4 },
              { 5962, 10, -4 },
              { 28029, 10, -4 },
              { 1833, 10, -4 },
              { 217, 10, -4 },
              { -8533, 10, -4 },
              { 6417, 10, -4 },
              { -15261, 10, -4 },
              { -314, 10, -4 },
              { -24957, 10, -4 },
              { -5195, 10, -4 },
              { 4578, 10, -4 },
              { -12979, 10, -4 },
              { -641, 10, -3 },
              { -23954, 10, -4 },
              { -1916, 10, -3 },
              { -14758, 10, -4 },
              { 4728, 10, -4 },
              { -123, 10, -4 },
              { -4061, 10, -4 },
              { -13655, 10, -4 },
              { -5588, 10, -4 },
              { -16895, 10, -4 },
              { 36106, 10, -4 },
              { 24129, 10, -4 },
              { 18111, 10, -4 },
              { 16226, 10, -4 },
              { 27292, 10, -4 },
              { 31186, 10, -4 },
              { 35506, 10, -4 },
              { 18605, 10, -4 },
              { 21087, 10, -4 },
              { 29661, 10, -4 },
              { 11626, 10, -4 },
              { -2167, 10, -4 },
              { 32207, 10, -4 },
              { 26271, 10, -4 },
              { 35874, 10, -4 },
              { -7809, 10, -4 },
              { -5967, 10, -4 },
              { 8333, 10, -4 },
              { -2528, 10, -4 },
              { 15798, 10, -4 },
              { -22884, 10, -4 },
              { -3014, 10, -3 },
              { -32852, 10, -4 },
              { -19889, 10, -4 },
              { 563, 10, -4 },
              { 1812, 10, -4 },
              { -10285, 10, -4 },
              { 13013, 10, -4 },
              { 8283, 10, -4 },
              { -2806, 10, -4 },
              { -16913, 10, -4 },
              { -27616, 10, -4 },
              { -32561, 10, -4 },
              { -17291, 10, -4 },
              { -27152, 10, -4 },
              { -24325, 10, -4 },
              { -6796, 10, -4 },
              { -11588, 10, -4 }
            },
            z {
              { 12725, 10, -4 },
              { -5731, 10, -4 },
              { -21028, 10, -4 },
              { 2776, 10, -4 },
              { 5122, 10, -4 },
              { -1227, 10, -4 },
              { 12548, 10, -4 },
              { 9218, 10, -4 },
              { -8784, 10, -4 },
              { 12337, 10, -4 },
              { -369, 10, -3 },
              { 15683, 10, -4 },
              { -18098, 10, -4 },
              { -11178, 10, -4 },
              { 14163, 10, -4 },
              { 4725, 10, -4 },
              { 177, 10, -4 },
              { 979, 10, -4 },
              { 3202, 10, -4 },
              { -2406, 10, -4 },
              { -9582, 10, -4 },
              { 1463, 10, -4 },
              { -15934, 10, -4 },
              { -20037, 10, -4 },
              { -1801, 10, -4 },
              { 8689, 10, -4 },
              { -7786, 10, -4 },
              { 3127, 10, -4 },
              { 666, 10, -4 },
              { 19681, 10, -4 },
              { -4831, 10, -4 },
              { -10863, 10, -4 },
              { 23406, 10, -4 },
              { 9307, 10, -4 },
              { 18286, 10, -4 },
              { 5338, 10, -4 },
              { -4876, 10, -4 },
              { -15131, 10, -4 },
              { 22421, 10, -4 },
              { 24328, 10, -4 },
              { 14602, 10, -4 },
              { 18325, 10, -4 },
              { -22843, 10, -4 },
              { -26267, 10, -4 },
              { -1907, 10, -3 },
              { -426, 10, -3 },
              { 19122, 10, -4 },
              { 21043, 10, -4 },
              { 8709, 10, -4 },
              { -5942, 10, -4 },
              { 6021, 10, -4 },
              { 4766, 10, -4 },
              { -3664, 10, -4 },
              { -5939, 10, -4 },
              { 7866, 10, -4 },
              { -7649, 10, -4 },
              { 9929, 10, -4 },
              { -24432, 10, -4 },
              { -8962, 10, -4 },
              { -19618, 10, -4 },
              { -24344, 10, -4 },
              { -15632, 10, -4 },
              { -28204, 10, -4 },
              { -8803, 10, -4 },
              { 7449, 10, -4 },
              { -8559, 10, -4 },
              { -1778, 10, -4 },
              { -6238, 10, -4 },
              { 9924, 10, -4 },
              { 10293, 10, -4 },
              { -4386, 10, -4 },
              { 24812, 10, -4 },
              { 24213, 10, -4 },
              { -20834, 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 "00622DCD00000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 969883, 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 { 55896, 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 13039182636611098258",
                  "10319688 67 12247671660689744924",
                  "10669705 162 18270394989164355037",
                  "10692045 39 13398642615053888356",
                  "11393246 34 18411702067276440919",
                  "11456790 92 9439130806509120942",
                  "11672396 43 18267590281501096579",
                  "117089 54 17914627047143137398",
                  "12107183 9 12823002119910073858",
                  "12422481 6 18060136574026814535",
                  "131258 43 18336562593939445596",
                  "13533116 47 18131067181905863088",
                  "13617811 41 17458062664780548516",
                  "13673619 4 18341894078387427960",
                  "13782708 43 18341890792304449001",
                  "14028597 1 14548747174622391358",
                  "14117953 113 18187917401267153199",
                  "14251764 30 18413389847357298402",
                  "14556957 393 15719679753349079494",
                  "14767858 380 16950285091958943354",
                  "14904525 67 11026334145264000959",
                  "14955137 171 18341894125357852561",
                  "15131766 46 16627686327059652784",
                  "15183329 4 17822013098979327146",
                  "15352257 5 18343585148403100566",
                  "15361156 5 17530966895740953579",
                  "15510800 12 18410301332618484467",
                  "16994733 274 12324233954236079343",
                  "173720 79 14476962298095990080",
                  "18222031 100 17894907451367778409",
                  "2026 5 18272934873361845614",
                  "20554085 129 9079114436633426820",
                  "21267235 1 18186522133769533697",
                  "21315759 40 17060337461577988635",
                  "21424621 283 9943811092621677389",
                  "21585481 104 15430869908847451390",
                  "21682296 61 18343588421178209787",
                  "21792934 111 11815630656856461417",
                  "23522609 53 17605289375820692404",
                  "23559900 14 18042115635284505529",
                  "23569943 247 18196937677727438370",
                  "23576562 1 16443918309501749775",
                  "3004659 81 17240478143785156433",
                  "335352 9 17894907426694596949",
                  "4107672 100 17676764254729083557",
                  "4340502 62 15626225740354701173",
                  "437815 12 18412547612960831497",
                  "439807 62 18261675862188673562",
                  "46194498 28 18334576846343961196",
                  "465052 167 18130791161874792828",
                  "474113 269 17561357384263644053",
                  "504579 68 17095242522842008951",
                  "5104073 3 14548154615321946242",
                  "5265222 85 14273742867391737737",
                  "5385378 56 11743850148449983476",
                  "563151 248 15985098621899329567",
                  "59755656 215 18113896044079106899",
                  "9831232 110 18410572864566212678",
                  "9896288 288 17416133780449638961",
                  "9962374 69 17917136291437484998"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 59978, 10, -2 },
                  { 2237, 10, -2 },
                  { 298, 10, -2 },
                  { 17, 10, -1 },
                  { 332, 10, -2 },
                  { 57, 10, -2 },
                  { 25, 10, -2 },
                  { -2056, 10, -2 },
                  { 673, 10, -2 },
                  { -205, 10, -2 },
                  { 46, 10, -2 },
                  { -8, 10, -1 },
                  { -5, 10, -2 },
                  { 222, 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 { 1235161, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3448, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              3,
              6,
              4,
              8,
              5,
              2,
              1,
              7
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "23",
          "1 -0.68",
          "11 -0.28",
          "14 0.14",
          "17 -0.15",
          "19 0.28",
          "2 -0.68",
          "20 -0.15",
          "21 0.28",
          "22 -0.14",
          "25 0.14",
          "26 -0.14",
          "27 0.28",
          "28 0.14",
          "3 -0.68",
          "30 -0.3",
          "52 0.15",
          "56 0.15",
          "57 0.4",
          "6 0.14",
          "67 0.4",
          "72 0.15",
          "73 0.15",
          "74 0.4"
        }
      },
      {
        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 { 8, 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 {
          "11",
          "1 1 acceptor",
          "1 1 donor",
          "1 16 hydrophobe",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 3 donor",
          "3 21 23 24 hydrophobe",
          "5 4 5 6 7 8 rings",
          "6 22 25 26 27 28 29 rings",
          "6 4 6 9 11 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 6,
      atom-chiral-def 5,
      atom-chiral-undef 1,
      bond-chiral 2,
      bond-chiral-def 2,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}