PC-Compounds ::= {
  {
    id {
      id cid 20801195
    },
    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,
        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,
        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,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        30,
        30,
        31,
        32,
        32,
        32,
        33,
        33,
        33,
        34,
        34,
        35,
        36,
        36,
        36,
        37,
        38,
        38,
        39,
        39
      },
      aid2 {
        40,
        37,
        40,
        18,
        24,
        33,
        24,
        10,
        35,
        14,
        15,
        16,
        11,
        17,
        18,
        21,
        22,
        26,
        29,
        12,
        13,
        41,
        14,
        42,
        43,
        15,
        44,
        45,
        46,
        47,
        48,
        49,
        19,
        20,
        50,
        24,
        51,
        52,
        21,
        53,
        54,
        55,
        56,
        57,
        58,
        23,
        25,
        27,
        25,
        59,
        28,
        29,
        60,
        61,
        30,
        32,
        31,
        62,
        34,
        31,
        63,
        64,
        65,
        66,
        67,
        36,
        68,
        69,
        35,
        70,
        37,
        71,
        72,
        73,
        38,
        39,
        74,
        40,
        75
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        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,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single
      }
    },
    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 {
              { 73462, 10, -4 },
              { 54478, 10, -4 },
              { -7771, 10, -4 },
              { -37706, 10, -4 },
              { -40873, 10, -4 },
              { 34327, 10, -4 },
              { -37984, 10, -4 },
              { -23466, 10, -4 },
              { 6811, 10, -4 },
              { 24783, 10, -4 },
              { -32181, 10, -4 },
              { -36925, 10, -4 },
              { -25257, 10, -4 },
              { -45352, 10, -4 },
              { -3408, 10, -3 },
              { -45982, 10, -4 },
              { -27976, 10, -4 },
              { -11272, 10, -4 },
              { -50234, 10, -4 },
              { -3805, 10, -3 },
              { -279, 10, -3 },
              { 12938, 10, -4 },
              { -3218, 10, -4 },
              { -36209, 10, -4 },
              { 6797, 10, -4 },
              { 10082, 10, -4 },
              { 2334, 10, -3 },
              { 11239, 10, -4 },
              { 20595, 10, -4 },
              { 27577, 10, -4 },
              { 21633, 10, -4 },
              { 30095, 10, -4 },
              { -45416, 10, -4 },
              { 268, 10, -2 },
              { 35438, 10, -4 },
              { -46103, 10, -4 },
              { 44426, 10, -4 },
              { 46361, 10, -4 },
              { 56219, 10, -4 },
              { 61448, 10, -4 },
              { -4109, 10, -3 },
              { -28683, 10, -4 },
              { -4301, 10, -3 },
              { -22956, 10, -4 },
              { -15675, 10, -4 },
              { -54794, 10, -4 },
              { -47752, 10, -4 },
              { -28085, 10, -4 },
              { -42913, 10, -4 },
              { -55118, 10, -4 },
              { -33859, 10, -4 },
              { -19318, 10, -4 },
              { -58314, 10, -4 },
              { -54196, 10, -4 },
              { -41833, 10, -4 },
              { -43078, 10, -4 },
              { -27988, 10, -4 },
              { -37203, 10, -4 },
              { -9877, 10, -4 },
              { 12515, 10, -4 },
              { 972, 10, -4 },
              { 6693, 10, -4 },
              { 35616, 10, -4 },
              { 25096, 10, -4 },
              { 23401, 10, -4 },
              { 38749, 10, -4 },
              { 34118, 10, -4 },
              { -40641, 10, -4 },
              { -55525, 10, -4 },
              { 25381, 10, -4 },
              { -51813, 10, -4 },
              { -36043, 10, -4 },
              { -50816, 10, -4 },
              { 41063, 10, -4 },
              { 59276, 10, -4 }
            },
            y {
              { 45238, 10, -4 },
              { 3163, 10, -3 },
              { 751, 10, -3 },
              { -20343, 10, -4 },
              { -35991, 10, -4 },
              { 16126, 10, -4 },
              { 35367, 10, -4 },
              { -4131, 10, -4 },
              { -17977, 10, -4 },
              { 8153, 10, -4 },
              { 7295, 10, -4 },
              { 11948, 10, -4 },
              { 18772, 10, -4 },
              { 2467, 10, -3 },
              { 31264, 10, -4 },
              { 47606, 10, -4 },
              { -1635, 10, -3 },
              { -3045, 10, -4 },
              { 51432, 10, -4 },
              { 58865, 10, -4 },
              { -1491, 10, -3 },
              { -29721, 10, -4 },
              { -24375, 10, -4 },
              { -25378, 10, -4 },
              { -3397, 10, -3 },
              { -10095, 10, -4 },
              { -36833, 10, -4 },
              { -45899, 10, -4 },
              { 63, 10, -4 },
              { -48637, 10, -4 },
              { -53119, 10, -4 },
              { -32548, 10, -4 },
              { -28343, 10, -4 },
              { 2181, 10, -4 },
              { 12475, 10, -4 },
              { -21365, 10, -4 },
              { 18821, 10, -4 },
              { 15934, 10, -4 },
              { 24342, 10, -4 },
              { 33339, 10, -4 },
              { 4458, 10, -4 },
              { 13915, 10, -4 },
              { 4157, 10, -4 },
              { 15669, 10, -4 },
              { 21548, 10, -4 },
              { 22447, 10, -4 },
              { 27299, 10, -4 },
              { 38927, 10, -4 },
              { 29375, 10, -4 },
              { 46064, 10, -4 },
              { -13664, 10, -4 },
              { -22107, 10, -4 },
              { 45115, 10, -4 },
              { 61657, 10, -4 },
              { 51177, 10, -4 },
              { 68489, 10, -4 },
              { 59774, 10, -4 },
              { 57632, 10, -4 },
              { -24569, 10, -4 },
              { -16474, 10, -4 },
              { -4826, 10, -4 },
              { -49507, 10, -4 },
              { -5455, 10, -3 },
              { -6233, 10, -3 },
              { -33617, 10, -4 },
              { -38947, 10, -4 },
              { -22438, 10, -4 },
              { -38135, 10, -4 },
              { -2967, 10, -3 },
              { -2865, 10, -4 },
              { -2729, 10, -3 },
              { -19676, 10, -4 },
              { -11534, 10, -4 },
              { 8203, 10, -4 },
              { 23768, 10, -4 }
            },
            z {
              { 16195, 10, -4 },
              { -214, 10, -3 },
              { 6594, 10, -4 },
              { 8856, 10, -4 },
              { -7711, 10, -4 },
              { -18798, 10, -4 },
              { -1127, 10, -4 },
              { -5823, 10, -4 },
              { -6809, 10, -4 },
              { -24998, 10, -4 },
              { -6986, 10, -4 },
              { 678, 10, -3 },
              { -14341, 10, -4 },
              { 5743, 10, -4 },
              { -14686, 10, -4 },
              { -159, 10, -3 },
              { -12586, 10, -4 },
              { 1273, 10, -4 },
              { 12551, 10, -4 },
              { -8164, 10, -4 },
              { 2204, 10, -4 },
              { -3057, 10, -4 },
              { 1193, 10, -3 },
              { -3703, 10, -4 },
              { 8744, 10, -4 },
              { -1852, 10, -3 },
              { -9141, 10, -4 },
              { 14787, 10, -4 },
              { -15384, 10, -4 },
              { -2971, 10, -4 },
              { 881, 10, -3 },
              { -21755, 10, -4 },
              { 17884, 10, -4 },
              { -3113, 10, -4 },
              { -577, 10, -3 },
              { 313, 10, -2 },
              { 3174, 10, -4 },
              { 16507, 10, -4 },
              { 22434, 10, -4 },
              { 13407, 10, -4 },
              { -12745, 10, -4 },
              { 13702, 10, -4 },
              { 11487, 10, -4 },
              { -24614, 10, -4 },
              { -9845, 10, -4 },
              { 597, 10, -4 },
              { 16089, 10, -4 },
              { -19693, 10, -4 },
              { -20929, 10, -4 },
              { -7499, 10, -4 },
              { -2142, 10, -3 },
              { -1595, 10, -3 },
              { 16384, 10, -4 },
              { 12697, 10, -4 },
              { 19588, 10, -4 },
              { -6639, 10, -4 },
              { -3915, 10, -4 },
              { -19005, 10, -4 },
              { 20453, 10, -4 },
              { -26977, 10, -4 },
              { -21624, 10, -4 },
              { 2397, 10, -3 },
              { -7299, 10, -4 },
              { 13425, 10, -4 },
              { -30336, 10, -4 },
              { -23884, 10, -4 },
              { -21028, 10, -4 },
              { 19052, 10, -4 },
              { 13873, 10, -4 },
              { 6333, 10, -4 },
              { 38502, 10, -4 },
              { 35282, 10, -4 },
              { 30301, 10, -4 },
              { 21934, 10, -4 },
              { 32805, 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 "013D66AB00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 764367, 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 { 55917, 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 {
                  "10074138 170 17760366995721034418",
                  "102385 1 18337668616542151095",
                  "10439779 11 18049717417764660512",
                  "10930396 42 17692788799142786288",
                  "11049842 53 18114761381979904924",
                  "11578080 2 18272376352067325883",
                  "13911987 19 17754750643060498583",
                  "14068700 686 18341333374353483223",
                  "14705955 166 18198049490526372928",
                  "14725015 67 18054777640410784857",
                  "15326921 28 18125701608644985984",
                  "15439362 3 18122615068403704392",
                  "16992779 147 18197509415089229289",
                  "16994733 274 16700917044422738194",
                  "18393751 57 18050856811921144970",
                  "19304152 47 18338239365739457320",
                  "21033648 29 18340772662748319164",
                  "283562 15 18266169707617923031",
                  "376196 1 18201719553165439460",
                  "469060 322 18120113898883463547",
                  "508180 173 17762076349453650454",
                  "9896288 288 18191021412654783418",
                  "9961470 85 18192705644724304565",
                  "9981440 41 18336542832509495274"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 7855, 10, -1 },
                  { 1366, 10, -2 },
                  { 95, 10, -1 },
                  { 221, 10, -2 },
                  { 98, 10, -1 },
                  { 212, 10, -2 },
                  { 41, 10, -2 },
                  { 211, 10, -1 },
                  { 66, 10, -1 },
                  { -152, 10, -2 },
                  { 198, 10, -2 },
                  { 44, 10, -2 },
                  { -42, 10, -2 },
                  { 442, 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 { 1670137, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4436, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              73,
              34,
              54,
              80,
              60,
              48,
              69,
              21,
              67,
              79,
              74,
              19,
              40,
              65,
              33,
              63,
              24,
              9,
              68,
              45,
              16,
              41,
              12,
              29,
              28,
              31,
              14,
              15,
              70,
              57,
              44,
              22,
              38,
              13,
              27,
              18,
              20,
              75,
              6,
              47,
              76,
              5,
              59,
              56,
              62,
              17,
              72,
              77,
              71,
              23,
              58,
              8,
              35,
              30,
              11,
              61,
              39,
              42,
              55,
              7,
              53,
              26,
              49,
              78,
              64,
              2,
              3,
              46,
              51,
              66,
              32,
              4,
              25,
              37,
              43,
              36,
              52,
              50,
              10
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "41",
          "1 -0.12",
          "10 -0.41",
          "11 0.3",
          "14 0.27",
          "15 0.27",
          "16 0.27",
          "17 0.36",
          "18 0.71",
          "2 -0.08",
          "21 -0.24",
          "22 -0.15",
          "23 -0.15",
          "24 0.66",
          "26 0.44",
          "27 -0.14",
          "28 -0.15",
          "29 0.11",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 0.14",
          "33 0.28",
          "34 -0.15",
          "35 0.14",
          "37 0.04",
          "38 -0.15",
          "39 -0.15",
          "4 -0.43",
          "40 0.16",
          "5 -0.57",
          "59 0.15",
          "6 -0.02",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "7 -0.81",
          "70 0.15",
          "74 0.15",
          "75 0.15",
          "8 -0.66",
          "9 0.05"
        }
      },
      {
        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 { 122, 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 {
          "11",
          "1 10 acceptor",
          "1 3 acceptor",
          "1 5 acceptor",
          "1 7 cation",
          "1 9 cation",
          "3 16 19 20 hydrophobe",
          "5 2 37 38 39 40 rings",
          "5 6 10 29 34 35 rings",
          "5 9 21 22 23 25 rings",
          "6 22 25 27 28 30 31 rings",
          "6 7 11 12 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 40,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}