PC-Compounds ::= {
  {
    id {
      id cid 6254716
    },
    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
      },
      element {
        s,
        f,
        o,
        o,
        o,
        o,
        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,
        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,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        30,
        30,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35
      },
      aid2 {
        12,
        13,
        36,
        14,
        25,
        11,
        19,
        26,
        29,
        10,
        11,
        12,
        12,
        20,
        29,
        30,
        56,
        14,
        37,
        38,
        13,
        15,
        39,
        40,
        16,
        41,
        17,
        18,
        21,
        42,
        22,
        43,
        21,
        22,
        23,
        24,
        44,
        45,
        27,
        46,
        28,
        47,
        50,
        51,
        52,
        29,
        48,
        49,
        31,
        53,
        31,
        54,
        32,
        33,
        55,
        34,
        57,
        35,
        58,
        36,
        59,
        36,
        60
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 13,
        ltop 1,
        lbottom 11,
        right 15,
        rtop 16,
        rbottom 41,
        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
        },
        conformers {
          {
            x {
              { -21312, 10, -4 },
              { 113468, 10, -4 },
              { -82082, 10, -4 },
              { -46308, 10, -4 },
              { 38414, 10, -4 },
              { 60679, 10, -4 },
              { -46407, 10, -4 },
              { -40919, 10, -4 },
              { 6549, 10, -3 },
              { -60798, 10, -4 },
              { -40627, 10, -4 },
              { -37832, 10, -4 },
              { -259, 10, -2 },
              { -68078, 10, -4 },
              { -17542, 10, -4 },
              { -2873, 10, -4 },
              { 514, 10, -3 },
              { 299, 10, -3 },
              { 24876, 10, -4 },
              { -54627, 10, -4 },
              { 19013, 10, -4 },
              { 16865, 10, -4 },
              { -62495, 10, -4 },
              { -60354, 10, -4 },
              { -89356, 10, -4 },
              { 45522, 10, -4 },
              { -76091, 10, -4 },
              { -73949, 10, -4 },
              { 5808, 10, -3 },
              { 77736, 10, -4 },
              { -81817, 10, -4 },
              { 83873, 10, -4 },
              { 83668, 10, -4 },
              { 95942, 10, -4 },
              { 95735, 10, -4 },
              { 101874, 10, -4 },
              { -63358, 10, -4 },
              { -64922, 10, -4 },
              { -66379, 10, -4 },
              { -65275, 10, -4 },
              { -21385, 10, -4 },
              { 712, 10, -4 },
              { -3123, 10, -4 },
              { 24903, 10, -4 },
              { 21377, 10, -4 },
              { -58114, 10, -4 },
              { -54296, 10, -4 },
              { 4833, 10, -3 },
              { 39692, 10, -4 },
              { -100008, 10, -4 },
              { -87648, 10, -4 },
              { -86546, 10, -4 },
              { -82214, 10, -4 },
              { -78407, 10, -4 },
              { -92402, 10, -4 },
              { 61827, 10, -4 },
              { 79358, 10, -4 },
              { 79521, 10, -4 },
              { 100726, 10, -4 },
              { 100368, 10, -4 }
            },
            y {
              { 3503, 10, -4 },
              { 26048, 10, -4 },
              { -10261, 10, -4 },
              { -24687, 10, -4 },
              { -20927, 10, -4 },
              { -10426, 10, -4 },
              { -1466, 10, -4 },
              { 21434, 10, -4 },
              { 197, 10, -4 },
              { 49, 10, -3 },
              { -14054, 10, -4 },
              { 9033, 10, -4 },
              { -12825, 10, -4 },
              { -12653, 10, -4 },
              { -2319, 10, -3 },
              { -22596, 10, -4 },
              { -20757, 10, -4 },
              { -23873, 10, -4 },
              { -21473, 10, -4 },
              { 24484, 10, -4 },
              { -20195, 10, -4 },
              { -23312, 10, -4 },
              { 24211, 10, -4 },
              { 27782, 10, -4 },
              { -22311, 10, -4 },
              { -12953, 10, -4 },
              { 27237, 10, -4 },
              { 30807, 10, -4 },
              { -763, 10, -3 },
              { 6797, 10, -4 },
              { 30534, 10, -4 },
              { 14308, 10, -4 },
              { 5795, 10, -4 },
              { 20815, 10, -4 },
              { 12302, 10, -4 },
              { 19812, 10, -4 },
              { 5963, 10, -4 },
              { 3524, 10, -4 },
              { -19531, 10, -4 },
              { -17196, 10, -4 },
              { -33195, 10, -4 },
              { -19808, 10, -4 },
              { -25316, 10, -4 },
              { -19021, 10, -4 },
              { -24312, 10, -4 },
              { 21722, 10, -4 },
              { 28085, 10, -4 },
              { -19122, 10, -4 },
              { -4228, 10, -4 },
              { -19872, 10, -4 },
              { -29227, 10, -4 },
              { -27019, 10, -4 },
              { 27032, 10, -4 },
              { 33381, 10, -4 },
              { 32887, 10, -4 },
              { 1435, 10, -4 },
              { 15171, 10, -4 },
              { 179, 10, -4 },
              { 26661, 10, -4 },
              { 11531, 10, -4 }
            },
            z {
              { 2509, 10, -4 },
              { 2693, 10, -4 },
              { -4164, 10, -4 },
              { -3943, 10, -4 },
              { 4182, 10, -4 },
              { 12943, 10, -4 },
              { -47, 10, -3 },
              { 3457, 10, -4 },
              { -7482, 10, -4 },
              { -1465, 10, -4 },
              { -1846, 10, -4 },
              { 1875, 10, -4 },
              { -347, 10, -4 },
              { -3611, 10, -4 },
              { -1153, 10, -4 },
              { 245, 10, -4 },
              { -11024, 10, -4 },
              { 12839, 10, -4 },
              { 2891, 10, -4 },
              { 2682, 10, -4 },
              { -9701, 10, -4 },
              { 14161, 10, -4 },
              { 14197, 10, -4 },
              { -9601, 10, -4 },
              { -6112, 10, -4 },
              { -5276, 10, -4 },
              { 13428, 10, -4 },
              { -1037, 10, -3 },
              { 1279, 10, -4 },
              { -4887, 10, -4 },
              { 1145, 10, -4 },
              { -14911, 10, -4 },
              { 7699, 10, -4 },
              { -12352, 10, -4 },
              { 10258, 10, -4 },
              { 233, 10, -4 },
              { -10444, 10, -4 },
              { 8045, 10, -4 },
              { 4758, 10, -4 },
              { -13186, 10, -4 },
              { -301, 10, -3 },
              { -2091, 10, -3 },
              { 21714, 10, -4 },
              { -18749, 10, -4 },
              { 23995, 10, -4 },
              { 23831, 10, -4 },
              { -18624, 10, -4 },
              { -13884, 10, -4 },
              { -85, 10, -2 },
              { -6469, 10, -4 },
              { 2195, 10, -4 },
              { -15583, 10, -4 },
              { 22395, 10, -4 },
              { -19933, 10, -4 },
              { 545, 10, -4 },
              { -16897, 10, -4 },
              { -24761, 10, -4 },
              { 15951, 10, -4 },
              { -20154, 10, -4 },
              { 20052, 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 "005F707C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1451106, 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 { 45684, 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 {
                  "10280341 67 18341038671642820720",
                  "10533779 1 18409442562418663940",
                  "10625338 131 18411131447165596216",
                  "10930396 42 16732706030690521885",
                  "11061554 47 18201435909489304784",
                  "11181472 205 18407760336331075306",
                  "11421887 21 18201164239764889440",
                  "11421887 45 18341598327172489144",
                  "11578821 258 18411699881038568676",
                  "11973864 47 18341607144084934339",
                  "12120059 9 13262393367380332467",
                  "12125137 17 17895481414603693252",
                  "12133447 93 18339938047718625428",
                  "12522641 68 18272932748049483518",
                  "12539765 74 18342179912893731150",
                  "13726171 33 18270407079724452067",
                  "14040222 383 18336824281563369586",
                  "14394314 77 18335143081198563292",
                  "15198563 99 15769787823285698442",
                  "15399244 5 18341603816519254570",
                  "15685185 35 18412826871998505569",
                  "1577012 14 18335700503296628010",
                  "15840311 113 18188777137391802302",
                  "16989713 51 17416957516591469479",
                  "16992752 21 18270958059799678703",
                  "16994733 274 18408602561473074194",
                  "17686467 74 18337107960733989499",
                  "19302320 297 17894918434612108436",
                  "20105231 36 12751238147116772391",
                  "20609170 114 17604153739834432899",
                  "20766409 102 18411702097900628197",
                  "21585482 111 18408884015001672564",
                  "23576562 1 16199566100122822185",
                  "24771293 8 18260832591797123087",
                  "3711267 37 18261118495481624004",
                  "3918712 181 18411980235524284576",
                  "44802255 64 17775568671155321471",
                  "4516262 110 18261667065784428175",
                  "54039377 194 9151169857776501208",
                  "5776283 40 18343018895846604712",
                  "5937810 71 18202571657006700625",
                  "6201320 82 18271541809894586064",
                  "6289498 60 18114178614926943140",
                  "636775 72 18409167727028129016",
                  "6673363 416 18201439212039092889",
                  "6698420 124 18040437685998966210",
                  "9980921 7 18260263037070594277"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 69902, 10, -2 },
                  { 3872, 10, -2 },
                  { 423, 10, -2 },
                  { 12, 10, -1 },
                  { 7152, 10, -2 },
                  { 126, 10, -2 },
                  { 1, 10, -1 },
                  { 3709, 10, -2 },
                  { -246, 10, -2 },
                  { -53, 10, -1 },
                  { 3, 10, -2 },
                  { 65, 10, -2 },
                  { 22, 10, -2 },
                  { -212, 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 { 150311, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3889, 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 "2012.02.08"
            },
            value ivec {
              1,
              17,
              49,
              63,
              64,
              58,
              16,
              29,
              26,
              54,
              18,
              60,
              14,
              59,
              52,
              27,
              41,
              56,
              34,
              25,
              8,
              43,
              57,
              53,
              28,
              65,
              23,
              40,
              47,
              61,
              21,
              44,
              5,
              45,
              35,
              31,
              22,
              42,
              30,
              38,
              6,
              32,
              55,
              13,
              3,
              37,
              50,
              51,
              36,
              46,
              9,
              20,
              39,
              15,
              48,
              11,
              33,
              10,
              19,
              24,
              62,
              4,
              66,
              2,
              7,
              12
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "51",
          "1 -0.24",
          "10 0.3",
          "11 0.62",
          "12 0.65",
          "13 0.12",
          "14 0.28",
          "15 -0.18",
          "16 0.03",
          "17 -0.15",
          "18 -0.15",
          "19 0.08",
          "2 -0.19",
          "20 0.18",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 0.28",
          "26 0.34",
          "27 -0.15",
          "28 -0.15",
          "29 0.57",
          "3 -0.56",
          "30 0.12",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 0.19",
          "4 -0.57",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.36",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.37",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.57",
          "60 0.15",
          "7 -0.42",
          "8 -0.63",
          "9 -0.55"
        }
      },
      {
        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 { 104, 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 {
          "9",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 9 donor",
          "5 1 7 11 12 13 rings",
          "6 16 17 18 19 21 22 rings",
          "6 20 23 24 27 28 31 rings",
          "6 30 32 33 34 35 36 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}