PC-Compounds ::= {
  {
    id {
      id cid 9821569
    },
    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
      },
      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,
        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,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        28
      },
      aid2 {
        6,
        10,
        16,
        56,
        21,
        59,
        5,
        6,
        7,
        29,
        8,
        9,
        30,
        12,
        13,
        14,
        31,
        32,
        11,
        33,
        34,
        10,
        16,
        18,
        14,
        21,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        17,
        20,
        22,
        23,
        19,
        18,
        19,
        42,
        43,
        24,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        25,
        54,
        55,
        26,
        57,
        58,
        27,
        60,
        61,
        28,
        62,
        63,
        64,
        65,
        66
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 5,
        top 7,
        bottom 6,
        below 29,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 4,
        top 8,
        bottom 9,
        below 30,
        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
        },
        conformers {
          {
            x {
              { -10747, 10, -4 },
              { -7836, 10, -4 },
              { -50813, 10, -4 },
              { -31366, 10, -4 },
              { -24152, 10, -4 },
              { -21585, 10, -4 },
              { -43993, 10, -4 },
              { -33546, 10, -4 },
              { -10841, 10, -4 },
              { -5083, 10, -4 },
              { -47702, 10, -4 },
              { -15571, 10, -4 },
              { -28559, 10, -4 },
              { -52225, 10, -4 },
              { 27078, 10, -4 },
              { -3698, 10, -4 },
              { 13981, 10, -4 },
              { 7167, 10, -4 },
              { 8583, 10, -4 },
              { 38702, 10, -4 },
              { -56442, 10, -4 },
              { 3221, 10, -3 },
              { 26001, 10, -4 },
              { 41806, 10, -4 },
              { 5342, 10, -3 },
              { 56405, 10, -4 },
              { 67999, 10, -4 },
              { 7081, 10, -3 },
              { -34666, 10, -4 },
              { -21948, 10, -4 },
              { -41435, 10, -4 },
              { -50276, 10, -4 },
              { -33799, 10, -4 },
              { -2975, 10, -3 },
              { -23226, 10, -4 },
              { -8363, 10, -4 },
              { -9977, 10, -4 },
              { -21348, 10, -4 },
              { -36444, 10, -4 },
              { -32946, 10, -4 },
              { -62406, 10, -4 },
              { 1103, 10, -3 },
              { 13892, 10, -4 },
              { 4786, 10, -3 },
              { 36327, 10, -4 },
              { -57201, 10, -4 },
              { -66607, 10, -4 },
              { 33241, 10, -4 },
              { 25391, 10, -4 },
              { 42028, 10, -4 },
              { 23666, 10, -4 },
              { 18096, 10, -4 },
              { 354, 10, -2 },
              { 44361, 10, -4 },
              { 32901, 10, -4 },
              { -1463, 10, -4 },
              { 51079, 10, -4 },
              { 62416, 10, -4 },
              { -50483, 10, -4 },
              { 47437, 10, -4 },
              { 58844, 10, -4 },
              { 77036, 10, -4 },
              { 65663, 10, -4 },
              { 62059, 10, -4 },
              { 73481, 10, -4 },
              { 79136, 10, -4 }
            },
            y {
              { -20154, 10, -4 },
              { 17918, 10, -4 },
              { 32476, 10, -4 },
              { -7026, 10, -4 },
              { 4024, 10, -4 },
              { -14182, 10, -4 },
              { -126, 10, -3 },
              { 9274, 10, -4 },
              { -1054, 10, -4 },
              { -12647, 10, -4 },
              { 11728, 10, -4 },
              { -5178, 10, -4 },
              { -26031, 10, -4 },
              { 7101, 10, -4 },
              { -1554, 10, -3 },
              { 595, 10, -3 },
              { -10481, 10, -4 },
              { -17416, 10, -4 },
              { 1247, 10, -4 },
              { -4902, 10, -4 },
              { 19658, 10, -4 },
              { -28767, 10, -4 },
              { -19015, 10, -4 },
              { -693, 10, -4 },
              { 9269, 10, -4 },
              { 13695, 10, -4 },
              { 2366, 10, -3 },
              { 28344, 10, -4 },
              { -14601, 10, -4 },
              { 12413, 10, -4 },
              { 4922, 10, -4 },
              { -9479, 10, -4 },
              { 2267, 10, -4 },
              { 18806, 10, -4 },
              { -1206, 10, -4 },
              { -10815, 10, -4 },
              { 324, 10, -3 },
              { -31996, 10, -4 },
              { -22783, 10, -4 },
              { -32821, 10, -4 },
              { 9277, 10, -4 },
              { -2655, 10, -3 },
              { 6856, 10, -4 },
              { -9024, 10, -4 },
              { 4071, 10, -4 },
              { 14615, 10, -4 },
              { 20928, 10, -4 },
              { -27844, 10, -4 },
              { -37121, 10, -4 },
              { -31622, 10, -4 },
              { -1018, 10, -3 },
              { -26405, 10, -4 },
              { -23168, 10, -4 },
              { -9465, 10, -4 },
              { 3815, 10, -4 },
              { 21135, 10, -4 },
              { 18095, 10, -4 },
              { 4727, 10, -4 },
              { 36997, 10, -4 },
              { 18278, 10, -4 },
              { 4926, 10, -4 },
              { 1903, 10, -3 },
              { 3236, 10, -3 },
              { 33326, 10, -4 },
              { 19916, 10, -4 },
              { 35449, 10, -4 }
            },
            z {
              { -12456, 10, -4 },
              { 17787, 10, -4 },
              { 1556, 10, -3 },
              { -10228, 10, -4 },
              { -2243, 10, -4 },
              { -19888, 10, -4 },
              { -16902, 10, -4 },
              { 8871, 10, -4 },
              { 2872, 10, -4 },
              { -2505, 10, -4 },
              { 423, 10, -3 },
              { -30822, 10, -4 },
              { -26793, 10, -4 },
              { -7543, 10, -4 },
              { 1728, 10, -3 },
              { 12733, 10, -4 },
              { 12268, 10, -4 },
              { 2303, 10, -4 },
              { 17432, 10, -4 },
              { 15969, 10, -4 },
              { 13495, 10, -4 },
              { 10596, 10, -4 },
              { 3251, 10, -3 },
              { 1518, 10, -4 },
              { 502, 10, -4 },
              { -13842, 10, -4 },
              { -14258, 10, -4 },
              { -28446, 10, -4 },
              { -292, 10, -3 },
              { -9004, 10, -4 },
              { -2557, 10, -3 },
              { -20514, 10, -4 },
              { 17318, 10, -4 },
              { 12635, 10, -4 },
              { -3755, 10, -3 },
              { -3687, 10, -3 },
              { -26629, 10, -4 },
              { -32509, 10, -4 },
              { -3365, 10, -3 },
              { -19389, 10, -4 },
              { -10663, 10, -4 },
              { -2103, 10, -4 },
              { 2508, 10, -3 },
              { 20422, 10, -4 },
              { 21819, 10, -4 },
              { 23182, 10, -4 },
              { 9623, 10, -4 },
              { -263, 10, -4 },
              { 12604, 10, -4 },
              { 14561, 10, -4 },
              { 38557, 10, -4 },
              { 34284, 10, -4 },
              { 36331, 10, -4 },
              { -4513, 10, -4 },
              { -3012, 10, -4 },
              { 24387, 10, -4 },
              { 6585, 10, -4 },
              { 4837, 10, -4 },
              { 6954, 10, -4 },
              { -18185, 10, -4 },
              { -19959, 10, -4 },
              { -10129, 10, -4 },
              { -8011, 10, -4 },
              { -3274, 10, -3 },
              { -34901, 10, -4 },
              { -28514, 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 "0095DD8100000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 76709, 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 { 61344, 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 {
                  "10369192 42 17168717448051791252",
                  "10794284 68 18123773086534662403",
                  "10906281 52 17986685766546321345",
                  "11112241 14 16732973245594503671",
                  "11273773 42 18335429010272365092",
                  "11578080 2 17530692012927152434",
                  "12342043 65 15768082651954318054",
                  "12616971 3 18262783082960824074",
                  "12760667 363 13613980906702260052",
                  "13140716 1 17414678155982519251",
                  "13383665 225 17845386445151205713",
                  "13544592 145 15697989752071818162",
                  "13782708 43 14907602563133884351",
                  "14251757 5 17561360695050484881",
                  "14790565 3 17774715343268842777",
                  "14840074 17 18408324375935221717",
                  "15021287 119 17899398810723295610",
                  "15131766 46 18040988587650886476",
                  "15475509 8 16773805787593651201",
                  "15510800 12 14476971078042839204",
                  "15519825 34 11242254125486625796",
                  "15575132 122 18339362959602426213",
                  "15685185 35 17970926672375604444",
                  "18393751 57 16153714279601834648",
                  "20771845 171 18269829814418277055",
                  "21033648 29 15911605036486786123",
                  "21307412 95 15482683389537197508",
                  "21315764 119 17632027364404480612",
                  "21401589 2 16371282359441272380",
                  "22122407 14 17678163919930114557",
                  "22849339 104 17489297654888804015",
                  "23522609 53 18269850730708866993",
                  "23559900 14 16272200920970260608",
                  "23569914 2 15794779769334256780",
                  "2838139 119 17386272277980041492",
                  "32027 91 13542463172609871684",
                  "350125 39 17559935698770593369",
                  "3729539 64 15123244182194464172",
                  "38570 142 18337122206654771740",
                  "392239 28 14201400456438848901",
                  "4058900 60 17629774370700377443",
                  "4258327 124 18261101990159208461",
                  "42767 28 17131011840387764452",
                  "508706 21 16486674987499259767",
                  "5104073 3 15069171260902177041",
                  "563151 40 15839615555691133689",
                  "56638632 10 17532379857923825012",
                  "58260988 647 13614524064702751717",
                  "6034566 193 17823137981427222582",
                  "6608658 132 18342175553074527409",
                  "7399639 24 16153705392908518858"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 55862, 10, -2 },
                  { 1466, 10, -2 },
                  { 321, 10, -2 },
                  { 296, 10, -2 },
                  { 1498, 10, -2 },
                  { 21, 10, -2 },
                  { -47, 10, -2 },
                  { 139, 10, -1 },
                  { 855, 10, -2 },
                  { 835, 10, -2 },
                  { -18, 10, -2 },
                  { -53, 10, -1 },
                  { 72, 10, -2 },
                  { 278, 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 { 1160967, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3184, 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 {
              2,
              22,
              19,
              15,
              9,
              6,
              1,
              16,
              14,
              8,
              7,
              10,
              17,
              4,
              20,
              18,
              21,
              11,
              12,
              5,
              13,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "22",
          "1 -0.36",
          "10 0.08",
          "11 -0.28",
          "14 -0.29",
          "15 0.14",
          "16 0.08",
          "17 -0.14",
          "18 -0.15",
          "19 -0.15",
          "2 -0.53",
          "21 0.42",
          "3 -0.68",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "5 0.14",
          "56 0.45",
          "59 0.4",
          "6 0.28",
          "7 0.14",
          "8 0.14",
          "9 -0.14"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.9.0",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.11.26"
        },
        value fval { 78, 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 2 donor",
          "1 28 hydrophobe",
          "1 3 acceptor",
          "1 3 donor",
          "3 15 20 24 hydrophobe",
          "3 15 22 23 hydrophobe",
          "3 25 26 27 hydrophobe",
          "3 6 12 13 hydrophobe",
          "6 1 4 5 6 9 10 rings",
          "6 4 5 7 8 11 14 rings",
          "6 9 10 16 17 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}