PC-Compounds ::= {
  {
    id {
      id cid 69753760
    },
    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
      },
      element {
        cl,
        s,
        f,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        2,
        2,
        2,
        2,
        3,
        4,
        4,
        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,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        28,
        30,
        30,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        36,
        37,
        37,
        37,
        38,
        38,
        39,
        39,
        40,
        40,
        41,
        42,
        42,
        43
      },
      aid2 {
        35,
        5,
        6,
        15,
        19,
        41,
        18,
        21,
        34,
        37,
        12,
        16,
        51,
        29,
        30,
        65,
        27,
        31,
        29,
        31,
        13,
        14,
        44,
        15,
        45,
        46,
        17,
        47,
        48,
        49,
        50,
        18,
        52,
        53,
        54,
        55,
        56,
        20,
        57,
        58,
        59,
        22,
        60,
        22,
        23,
        61,
        24,
        26,
        25,
        62,
        27,
        29,
        28,
        63,
        28,
        64,
        32,
        33,
        66,
        35,
        67,
        36,
        68,
        35,
        36,
        69,
        38,
        70,
        71,
        39,
        40,
        41,
        72,
        42,
        73,
        43,
        43,
        74,
        75
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 8,
        top 13,
        bottom 14,
        below 44,
        parity any,
        type tetrahedral
      }
    },
    coords {
      {
        type {
          threed,
          computed,
          units-angstroms
        },
        aid {
          1,
          2,
          3,
          4,
          5,
          6,
          7,
          8,
          9,
          10,
          11,
          12,
          13,
          14,
          15,
          16,
          17,
          18,
          19,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74,
          75
        },
        conformers {
          {
            x {
              { -33742, 10, -4 },
              { -16707, 10, -4 },
              { -76738, 10, -4 },
              { 45036, 10, -4 },
              { -14951, 10, -4 },
              { -23224, 10, -4 },
              { -44257, 10, -4 },
              { 30755, 10, -4 },
              { 10997, 10, -4 },
              { 38736, 10, -4 },
              { 1653, 10, -3 },
              { 22227, 10, -4 },
              { 815, 10, -3 },
              { 28454, 10, -4 },
              { -891, 10, -4 },
              { 41927, 10, -4 },
              { 30229, 10, -4 },
              { 50881, 10, -4 },
              { -25586, 10, -4 },
              { 64239, 10, -4 },
              { 5477, 10, -3 },
              { 66764, 10, -4 },
              { 50588, 10, -4 },
              { 37539, 10, -4 },
              { 33508, 10, -4 },
              { 59567, 10, -4 },
              { 42485, 10, -4 },
              { 55482, 10, -4 },
              { 20616, 10, -4 },
              { -2969, 10, -4 },
              { 25965, 10, -4 },
              { -1063, 10, -3 },
              { -9183, 10, -4 },
              { -30721, 10, -4 },
              { -24506, 10, -4 },
              { -23059, 10, -4 },
              { -49233, 10, -4 },
              { -62505, 10, -4 },
              { -63475, 10, -4 },
              { -73873, 10, -4 },
              { -75811, 10, -4 },
              { -86208, 10, -4 },
              { -87178, 10, -4 },
              { 21074, 10, -4 },
              { 8843, 10, -4 },
              { 3252, 10, -4 },
              { 22067, 10, -4 },
              { 38143, 10, -4 },
              { -253, 10, -3 },
              { 3424, 10, -4 },
              { 25308, 10, -4 },
              { 48102, 10, -4 },
              { 38339, 10, -4 },
              { 36735, 10, -4 },
              { 3486, 10, -3 },
              { 20659, 10, -4 },
              { -20412, 10, -4 },
              { -26134, 10, -4 },
              { -35604, 10, -4 },
              { 71292, 10, -4 },
              { 76195, 10, -4 },
              { 30555, 10, -4 },
              { 69822, 10, -4 },
              { 627, 10, -2 },
              { 14639, 10, -4 },
              { 23007, 10, -4 },
              { -5767, 10, -4 },
              { -3431, 10, -4 },
              { -27755, 10, -4 },
              { -50435, 10, -4 },
              { -42214, 10, -4 },
              { -54734, 10, -4 },
              { -7323, 10, -3 },
              { -95059, 10, -4 },
              { -96781, 10, -4 }
            },
            y {
              { 5178, 10, -4 },
              { -34499, 10, -4 },
              { -24309, 10, -4 },
              { -11006, 10, -4 },
              { -26843, 10, -4 },
              { -4748, 10, -3 },
              { 20875, 10, -4 },
              { -35884, 10, -4 },
              { 22502, 10, -4 },
              { 51649, 10, -4 },
              { 45179, 10, -4 },
              { -47312, 10, -4 },
              { -45492, 10, -4 },
              { -60413, 10, -4 },
              { -36427, 10, -4 },
              { -34956, 10, -4 },
              { -60818, 10, -4 },
              { -23274, 10, -4 },
              { -24271, 10, -4 },
              { -22232, 10, -4 },
              { -2032, 10, -4 },
              { -8436, 10, -4 },
              { 11696, 10, -4 },
              { 14958, 10, -4 },
              { 2842, 10, -3 },
              { 21827, 10, -4 },
              { 3874, 10, -3 },
              { 3519, 10, -3 },
              { 32357, 10, -4 },
              { 22053, 10, -4 },
              { 54167, 10, -4 },
              { 14733, 10, -4 },
              { 2892, 10, -3 },
              { 21153, 10, -4 },
              { 14283, 10, -4 },
              { 28472, 10, -4 },
              { 15569, 10, -4 },
              { 9035, 10, -4 },
              { -4876, 10, -4 },
              { 16872, 10, -4 },
              { -1095, 10, -3 },
              { 10798, 10, -4 },
              { -3113, 10, -4 },
              { -48204, 10, -4 },
              { -41643, 10, -4 },
              { -55287, 10, -4 },
              { -68832, 10, -4 },
              { -62273, 10, -4 },
              { -40682, 10, -4 },
              { -26431, 10, -4 },
              { -27281, 10, -4 },
              { -43996, 10, -4 },
              { -33703, 10, -4 },
              { -52763, 10, -4 },
              { -70306, 10, -4 },
              { -60128, 10, -4 },
              { -1471, 10, -3 },
              { -29408, 10, -4 },
              { -22735, 10, -4 },
              { -30379, 10, -4 },
              { -3835, 10, -4 },
              { 7002, 10, -4 },
              { 19616, 10, -4 },
              { 42931, 10, -4 },
              { 15435, 10, -4 },
              { 64584, 10, -4 },
              { 9382, 10, -4 },
              { 34588, 10, -4 },
              { 33919, 10, -4 },
              { 2372, 10, -3 },
              { 8314, 10, -4 },
              { -11099, 10, -4 },
              { 27718, 10, -4 },
              { 16899, 10, -4 },
              { -7845, 10, -4 }
            },
            z {
              { -25455, 10, -4 },
              { -1756, 10, -4 },
              { 4621, 10, -4 },
              { 6479, 10, -4 },
              { -13976, 10, -4 },
              { -2026, 10, -4 },
              { -2072, 10, -4 },
              { 266, 10, -4 },
              { -7719, 10, -4 },
              { 1973, 10, -4 },
              { -479, 10, -3 },
              { 3589, 10, -4 },
              { -241, 10, -3 },
              { -1603, 10, -4 },
              { 5866, 10, -4 },
              { 9524, 10, -4 },
              { -1673, 10, -3 },
              { 6351, 10, -4 },
              { 9762, 10, -4 },
              { 3236, 10, -4 },
              { 3415, 10, -4 },
              { 1331, 10, -4 },
              { 3023, 10, -4 },
              { -536, 10, -4 },
              { -9, 10, -2 },
              { 6201, 10, -4 },
              { 229, 10, -3 },
              { 5816, 10, -4 },
              { -4372, 10, -4 },
              { -6364, 10, -4 },
              { -1549, 10, -4 },
              { -15437, 10, -4 },
              { 4067, 10, -4 },
              { -365, 10, -3 },
              { -14079, 10, -4 },
              { 5423, 10, -4 },
              { 10194, 10, -4 },
              { 7678, 10, -4 },
              { 7318, 10, -4 },
              { 5692, 10, -4 },
              { 4975, 10, -4 },
              { 3346, 10, -4 },
              { 2989, 10, -4 },
              { 14476, 10, -4 },
              { -1267, 10, -3 },
              { -3222, 10, -4 },
              { 1367, 10, -4 },
              { 3161, 10, -4 },
              { 15816, 10, -4 },
              { 6944, 10, -4 },
              { 845, 10, -4 },
              { 9254, 10, -4 },
              { 19817, 10, -4 },
              { -20266, 10, -4 },
              { -19643, 10, -4 },
              { -21981, 10, -4 },
              { 10725, 10, -4 },
              { 19373, 10, -4 },
              { 5747, 10, -4 },
              { 243, 10, -3 },
              { -1267, 10, -4 },
              { -3014, 10, -4 },
              { 9066, 10, -4 },
              { 8357, 10, -4 },
              { -14051, 10, -4 },
              { -1784, 10, -4 },
              { -23567, 10, -4 },
              { 11338, 10, -4 },
              { 13569, 10, -4 },
              { 17435, 10, -4 },
              { 14525, 10, -4 },
              { 8886, 10, -4 },
              { 5943, 10, -4 },
              { 1796, 10, -4 },
              { 1161, 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 "04285BA000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 110875, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 76312, 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 {
                  "10075450 59 17769949978333447559",
                  "10653451 467 18187651279980958507",
                  "10908659 184 18262502707479644586",
                  "117089 54 17979919311527012174",
                  "11828042 200 17834404424271182646",
                  "13294257 79 18265618688963168702",
                  "1361 2 18409449163761610696",
                  "14004852 352 18341048519654625639",
                  "14295345 954 18333739030830122219",
                  "14918310 93 17967808315247650329",
                  "14940108 7 17915169333232612250",
                  "15145344 33 17986096423718640975",
                  "15320467 1 18338229342050237446",
                  "15538507 19 17110434196037208802",
                  "16112460 7 18412546543461330961",
                  "17852330 53 17913241740127663867",
                  "19301679 30 18338514136942670984",
                  "20764821 26 18336817642234915350",
                  "21792965 131 18197205061601135925",
                  "56611832 218 18117558642160991827",
                  "57676310 18 18339636871315684971",
                  "6176135 31 18337943606196963904",
                  "636783 129 18269288868041099929",
                  "9831232 110 18335140847646653981",
                  "99344 41 18411420605564453625",
                  "9961470 85 18337675346592120651"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 83996, 10, -2 },
                  { 2101, 10, -2 },
                  { 977, 10, -2 },
                  { 121, 10, -2 },
                  { 3596, 10, -2 },
                  { 773, 10, -2 },
                  { -65, 10, -2 },
                  { -116, 10, -2 },
                  { 658, 10, -2 },
                  { -1488, 10, -2 },
                  { -113, 10, -2 },
                  { 82, 10, -2 },
                  { 29, 10, -2 },
                  { 66, 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 { 1793652, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4735, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 16, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              105,
              103,
              8,
              3,
              39,
              58,
              70,
              74,
              17,
              10,
              2,
              67,
              54,
              86,
              14,
              16,
              106,
              69,
              15,
              64,
              79,
              61,
              68,
              76,
              41,
              52,
              21,
              49,
              107,
              91,
              77,
              80,
              35,
              73,
              50,
              11,
              63,
              101,
              56,
              98,
              75,
              81,
              12,
              6,
              32,
              95,
              7,
              93,
              84,
              72,
              99,
              66,
              20,
              24,
              102,
              90,
              108,
              55,
              47,
              19,
              9,
              59,
              97,
              27,
              26,
              18,
              83,
              78,
              44,
              71,
              25,
              60,
              100,
              96,
              51,
              109,
              92,
              85,
              53,
              62,
              82,
              87,
              40,
              94,
              43,
              46,
              31,
              36,
              57,
              65,
              28,
              89,
              34,
              38,
              37,
              45,
              4,
              5,
              33,
              104,
              48,
              22,
              30,
              42,
              13,
              88,
              23,
              29
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "54",
          "1 -0.18",
          "10 -0.62",
          "11 -0.62",
          "12 0.27",
          "15 0.11",
          "16 0.45",
          "18 -0.04",
          "19 0.11",
          "2 1.09",
          "20 -0.15",
          "21 0.09",
          "22 -0.15",
          "23 0.05",
          "24 -0.15",
          "26 -0.15",
          "27 0.31",
          "28 -0.15",
          "29 0.41",
          "3 -0.19",
          "30 0.1",
          "31 0.47",
          "32 -0.15",
          "33 -0.15",
          "34 0.08",
          "35 0.18",
          "36 -0.15",
          "37 0.42",
          "38 -0.14",
          "39 -0.15",
          "4 -0.28",
          "40 -0.15",
          "41 0.19",
          "42 -0.15",
          "43 -0.15",
          "5 -0.65",
          "51 0.36",
          "6 -0.65",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "65 0.4",
          "66 0.15",
          "67 0.15",
          "68 0.15",
          "69 0.15",
          "7 -0.36",
          "72 0.15",
          "73 0.15",
          "74 0.15",
          "75 0.15",
          "8 -0.9",
          "9 -0.6"
        }
      },
      {
        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 { 13, 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 {
          "15",
          "1 17 hydrophobe",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 cation",
          "1 8 donor",
          "1 9 donor",
          "3 10 11 31 cation",
          "3 9 11 29 cation",
          "5 4 18 20 21 22 rings",
          "6 10 11 25 27 29 31 rings",
          "6 23 24 25 26 27 28 rings",
          "6 30 32 33 34 35 36 rings",
          "6 38 39 40 41 42 43 rings"
        }
      }
    },
    count {
      heavy-atom 43,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}