PC-Compounds ::= {
  {
    id {
      id cid 54644048
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        n,
        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,
        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,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        30,
        30,
        31,
        31,
        32,
        33,
        33,
        33
      },
      aid2 {
        11,
        13,
        16,
        48,
        18,
        29,
        33,
        10,
        18,
        45,
        8,
        17,
        19,
        18,
        21,
        50,
        9,
        20,
        12,
        13,
        34,
        14,
        15,
        35,
        14,
        36,
        37,
        16,
        38,
        39,
        40,
        17,
        41,
        42,
        43,
        44,
        46,
        47,
        20,
        49,
        22,
        23,
        24,
        25,
        26,
        27,
        51,
        28,
        52,
        30,
        53,
        31,
        54,
        29,
        55,
        29,
        56,
        32,
        57,
        32,
        58,
        59,
        60,
        61,
        62
      },
      order {
        single,
        single,
        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,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 5,
        top 13,
        bottom 12,
        below 34,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 1,
        top 14,
        bottom 15,
        below 35,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 1,
        top 10,
        bottom 16,
        below 38,
        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
        },
        conformers {
          {
            x {
              { -10059, 10, -4 },
              { -14203, 10, -4 },
              { 35163, 10, -4 },
              { 91848, 10, -4 },
              { 20556, 10, -4 },
              { -44593, 10, -4 },
              { 40911, 10, -4 },
              { -5291, 10, -3 },
              { -58177, 10, -4 },
              { 9988, 10, -4 },
              { -17752, 10, -4 },
              { 2537, 10, -4 },
              { 352, 10, -4 },
              { -8788, 10, -4 },
              { -28213, 10, -4 },
              { -5523, 10, -4 },
              { -36945, 10, -4 },
              { 32619, 10, -4 },
              { -44304, 10, -4 },
              { -5301, 10, -3 },
              { 53859, 10, -4 },
              { -56256, 10, -4 },
              { 60721, 10, -4 },
              { 59765, 10, -4 },
              { -50378, 10, -4 },
              { -65304, 10, -4 },
              { 73489, 10, -4 },
              { 72531, 10, -4 },
              { 79394, 10, -4 },
              { -53547, 10, -4 },
              { -68472, 10, -4 },
              { -62595, 10, -4 },
              { 97294, 10, -4 },
              { 1466, 10, -3 },
              { -22789, 10, -4 },
              { 9438, 10, -4 },
              { -1511, 10, -4 },
              { 5829, 10, -4 },
              { -14642, 10, -4 },
              { -4364, 10, -4 },
              { -34386, 10, -4 },
              { -23271, 10, -4 },
              { -11264, 10, -4 },
              { 2367, 10, -4 },
              { 1891, 10, -3 },
              { -31219, 10, -4 },
              { -44628, 10, -4 },
              { -17842, 10, -4 },
              { -38268, 10, -4 },
              { 37273, 10, -4 },
              { 56233, 10, -4 },
              { 55083, 10, -4 },
              { -43277, 10, -4 },
              { -70033, 10, -4 },
              { 78786, 10, -4 },
              { 76537, 10, -4 },
              { -48971, 10, -4 },
              { -75516, 10, -4 },
              { -65062, 10, -4 },
              { 10724, 10, -3 },
              { 98657, 10, -4 },
              { 91362, 10, -4 }
            },
            y {
              { -20312, 10, -4 },
              { 7024, 10, -4 },
              { -13887, 10, -4 },
              { 17923, 10, -4 },
              { -10079, 10, -4 },
              { -16403, 10, -4 },
              { 579, 10, -4 },
              { -19077, 10, -4 },
              { -7531, 10, -4 },
              { -18672, 10, -4 },
              { -26095, 10, -4 },
              { -25262, 10, -4 },
              { -11425, 10, -4 },
              { -33985, 10, -4 },
              { -35164, 10, -4 },
              { 1606, 10, -4 },
              { -27474, 10, -4 },
              { -8277, 10, -4 },
              { -3106, 10, -4 },
              { 2351, 10, -4 },
              { 4982, 10, -4 },
              { 16208, 10, -4 },
              { 13933, 10, -4 },
              { 375, 10, -4 },
              { 25465, 10, -4 },
              { 20491, 10, -4 },
              { 18278, 10, -4 },
              { 472, 10, -3 },
              { 13671, 10, -4 },
              { 39005, 10, -4 },
              { 3403, 10, -3 },
              { 43288, 10, -4 },
              { 12818, 10, -4 },
              { -26803, 10, -4 },
              { -18162, 10, -4 },
              { -31354, 10, -4 },
              { -17647, 10, -4 },
              { -8859, 10, -4 },
              { -37998, 10, -4 },
              { -42522, 10, -4 },
              { -39821, 10, -4 },
              { -4325, 10, -3 },
              { 96, 10, -4 },
              { 8914, 10, -4 },
              { -4556, 10, -4 },
              { -22806, 10, -4 },
              { -3394, 10, -3 },
              { 15274, 10, -4 },
              { 863, 10, -4 },
              { 4361, 10, -4 },
              { 17601, 10, -4 },
              { -655, 10, -3 },
              { 22621, 10, -4 },
              { 13496, 10, -4 },
              { 25253, 10, -4 },
              { 757, 10, -4 },
              { 46219, 10, -4 },
              { 37369, 10, -4 },
              { 5383, 10, -3 },
              { 1724, 10, -3 },
              { 1959, 10, -4 },
              { 15905, 10, -4 }
            },
            z {
              { 8726, 10, -4 },
              { 8748, 10, -4 },
              { 7705, 10, -4 },
              { 4334, 10, -4 },
              { -9808, 10, -4 },
              { 7614, 10, -4 },
              { -9866, 10, -4 },
              { -2586, 10, -4 },
              { -6511, 10, -4 },
              { -5092, 10, -4 },
              { -1863, 10, -4 },
              { -16704, 10, -4 },
              { 4451, 10, -4 },
              { -11407, 10, -4 },
              { 4502, 10, -4 },
              { -1016, 10, -4 },
              { 14404, 10, -4 },
              { -2926, 10, -4 },
              { 10499, 10, -4 },
              { 1402, 10, -4 },
              { -6259, 10, -4 },
              { 274, 10, -4 },
              { -14466, 10, -4 },
              { 5509, 10, -4 },
              { 8896, 10, -4 },
              { -9439, 10, -4 },
              { -10906, 10, -4 },
              { 9069, 10, -4 },
              { 862, 10, -4 },
              { 7803, 10, -4 },
              { -10532, 10, -4 },
              { -191, 10, -3 },
              { 16495, 10, -4 },
              { 64, 10, -3 },
              { -7481, 10, -4 },
              { -22667, 10, -4 },
              { -23485, 10, -4 },
              { 13612, 10, -4 },
              { -19755, 10, -4 },
              { -6113, 10, -4 },
              { -3271, 10, -4 },
              { 1003, 10, -3 },
              { -10194, 10, -4 },
              { -3046, 10, -4 },
              { -18169, 10, -4 },
              { 22481, 10, -4 },
              { 18779, 10, -4 },
              { 5109, 10, -4 },
              { 18532, 10, -4 },
              { -18577, 10, -4 },
              { -23662, 10, -4 },
              { 1236, 10, -3 },
              { 16605, 10, -4 },
              { -16288, 10, -4 },
              { -17338, 10, -4 },
              { 18338, 10, -4 },
              { 14511, 10, -4 },
              { -18095, 10, -4 },
              { -2762, 10, -4 },
              { 17689, 10, -4 },
              { 16048, 10, -4 },
              { 25169, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0341CD5000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 869171, 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 { 55879, 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 18410566254322043140",
                  "10533779 1 18263074432374011469",
                  "10675989 125 17616540558617799753",
                  "11135609 201 18337401427375136851",
                  "11181472 205 18186806890449652188",
                  "11475781 23 18341621382370966900",
                  "11477941 20 18130216177745080399",
                  "11720765 8 17333097421634200807",
                  "12124843 1 17915732073635340133",
                  "12133447 93 18337686269511547948",
                  "12888983 3 17987785445361869776",
                  "12895837 130 18341891867027383893",
                  "13726171 33 18268437845988330553",
                  "13782708 43 8862937247698587022",
                  "14040221 275 16372117803167709892",
                  "14294032 229 18410849971803783124",
                  "14904525 67 18198901616813070136",
                  "15021287 119 15936410082384420638",
                  "15604295 49 18127405869022202056",
                  "15803439 3 16774072943386787687",
                  "16067689 68 14779559989078946465",
                  "16728433 281 18196959737201593020",
                  "16994733 274 18335700524977180272",
                  "19053607 189 18269545045090659753",
                  "19304671 126 17700708255128049365",
                  "21859007 373 18201152243678015008",
                  "21867018 265 10447933893161044240",
                  "22033318 11 17749392555568506052",
                  "22122407 14 17969236692626951276",
                  "22899556 105 9799111024664207802",
                  "23522609 53 17096951229148583446",
                  "23569914 2 17128698510414096320",
                  "249057 25 17313679268386347367",
                  "2748736 6 18337669711795338773",
                  "2838139 119 18340768233903417798",
                  "3525247 154 18059289868665013657",
                  "393628 179 18271515455542656369",
                  "393628 194 18409731729914047189",
                  "397638 5 18341604907409253680",
                  "4144715 1 18188788221969728898",
                  "437795 83 17632301154946441440",
                  "44555599 121 18041004002947875244",
                  "44802255 64 17775284993092243151",
                  "5776283 40 18343298146626536593",
                  "636775 72 18411136965323267544",
                  "636775 8 8430321264536557912",
                  "9555976 147 17605292845958737622",
                  "99344 41 18408040689382311804",
                  "999808 66 12468628448441157874"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 63074, 10, -2 },
                  { 2718, 10, -2 },
                  { 487, 10, -2 },
                  { 134, 10, -2 },
                  { 5019, 10, -2 },
                  { 107, 10, -2 },
                  { -5, 10, -2 },
                  { 3105, 10, -2 },
                  { 34, 10, -1 },
                  { -11, 10, 0 },
                  { -29, 10, -2 },
                  { 84, 10, -2 },
                  { -9, 10, -2 },
                  { 119, 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 { 1342059, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3492, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              33,
              58,
              10,
              94,
              62,
              56,
              59,
              88,
              13,
              86,
              30,
              49,
              31,
              9,
              8,
              82,
              76,
              53,
              91,
              19,
              66,
              24,
              87,
              23,
              5,
              83,
              44,
              48,
              60,
              92,
              36,
              3,
              12,
              77,
              14,
              73,
              4,
              15,
              17,
              85,
              26,
              67,
              93,
              35,
              37,
              51,
              75,
              50,
              55,
              6,
              61,
              11,
              78,
              79,
              40,
              52,
              90,
              2,
              29,
              28,
              69,
              71,
              57,
              22,
              39,
              7,
              64,
              45,
              63,
              25,
              89,
              72,
              43,
              74,
              20,
              34,
              65,
              80,
              47,
              84,
              70,
              81,
              68,
              32,
              41,
              27,
              21,
              38,
              16,
              54,
              46,
              18,
              42
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "43",
          "1 -0.56",
          "10 0.3",
          "11 0.28",
          "13 0.28",
          "16 0.28",
          "17 0.26",
          "18 0.69",
          "19 -0.3",
          "2 -0.68",
          "20 0.17",
          "21 0.12",
          "22 0.05",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.08",
          "3 -0.57",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 0.28",
          "4 -0.36",
          "45 0.37",
          "48 0.4",
          "49 0.15",
          "5 -0.73",
          "50 0.37",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 0.31",
          "7 -0.55",
          "8 -0.42",
          "9 -0.23"
        }
      },
      {
        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 { 112, 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 1 acceptor",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 7 donor",
          "5 6 8 9 19 20 rings",
          "6 1 10 11 12 13 14 rings",
          "6 21 23 24 27 28 29 rings",
          "6 22 25 26 30 31 32 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}