PC-Compounds ::= {
  {
    id {
      id cid 70680040
    },
    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
      },
      element {
        s,
        s,
        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,
        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,
        2,
        2,
        3,
        4,
        5,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35,
        36,
        37,
        37,
        38,
        38,
        39
      },
      aid2 {
        3,
        14,
        6,
        7,
        9,
        29,
        21,
        19,
        20,
        13,
        14,
        20,
        13,
        18,
        19,
        21,
        27,
        24,
        26,
        50,
        13,
        15,
        16,
        17,
        40,
        15,
        19,
        41,
        42,
        18,
        22,
        23,
        24,
        25,
        21,
        43,
        28,
        44,
        26,
        31,
        45,
        30,
        46,
        32,
        47,
        48,
        49,
        30,
        51,
        34,
        35,
        52,
        33,
        53,
        36,
        54,
        36,
        55,
        37,
        56,
        38,
        57,
        58,
        39,
        59,
        39,
        60,
        61
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 12,
        above 13,
        top 16,
        bottom 15,
        below 17,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 8,
        top 9,
        bottom 12,
        below 40,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 1,
        top 8,
        bottom 15,
        below 19,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 3,
        top 20,
        bottom 10,
        below 43,
        parity counterclockwise,
        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
        },
        conformers {
          {
            x {
              { -34369, 10, -4 },
              { 7172, 10, -4 },
              { -47503, 10, -4 },
              { -37985, 10, -4 },
              { -25656, 10, -4 },
              { 8356, 10, -4 },
              { 2719, 10, -4 },
              { -20549, 10, -4 },
              { -2206, 10, -4 },
              { -4485, 10, -3 },
              { 32017, 10, -4 },
              { -1209, 10, -4 },
              { -6002, 10, -4 },
              { -25882, 10, -4 },
              { -13731, 10, -4 },
              { 1619, 10, -4 },
              { 11305, 10, -4 },
              { 1749, 10, -4 },
              { -36462, 10, -4 },
              { -29056, 10, -4 },
              { -43604, 10, -4 },
              { 4372, 10, -4 },
              { 12499, 10, -4 },
              { 23466, 10, -4 },
              { 4453, 10, -4 },
              { 25589, 10, -4 },
              { -55968, 10, -4 },
              { 7204, 10, -4 },
              { 22884, 10, -4 },
              { 726, 10, -3 },
              { 3673, 10, -4 },
              { 30312, 10, -4 },
              { 8259, 10, -4 },
              { 26395, 10, -4 },
              { 31761, 10, -4 },
              { 21378, 10, -4 },
              { 38782, 10, -4 },
              { 44147, 10, -4 },
              { 47659, 10, -4 },
              { -2027, 10, -4 },
              { -1452, 10, -3 },
              { -13179, 10, -4 },
              { -50015, 10, -4 },
              { 4393, 10, -4 },
              { 2711, 10, -3 },
              { 4048, 10, -4 },
              { -65319, 10, -4 },
              { -55534, 10, -4 },
              { -55533, 10, -4 },
              { 41666, 10, -4 },
              { 9373, 10, -4 },
              { 9362, 10, -4 },
              { -6521, 10, -4 },
              { 40526, 10, -4 },
              { 1516, 10, -4 },
              { 19654, 10, -4 },
              { 29355, 10, -4 },
              { 24735, 10, -4 },
              { 41526, 10, -4 },
              { 51069, 10, -4 },
              { 57302, 10, -4 }
            },
            y {
              { 9656, 10, -4 },
              { 22224, 10, -4 },
              { 15764, 10, -4 },
              { -24714, 10, -4 },
              { 10841, 10, -4 },
              { 36673, 10, -4 },
              { 15509, 10, -4 },
              { 857, 10, -4 },
              { 16985, 10, -4 },
              { -10232, 10, -4 },
              { -18372, 10, -4 },
              { -2393, 10, -4 },
              { 242, 10, -3 },
              { -3885, 10, -4 },
              { -9646, 10, -4 },
              { 10848, 10, -4 },
              { -11226, 10, -4 },
              { 21391, 10, -4 },
              { -14463, 10, -4 },
              { 5216, 10, -4 },
              { 3452, 10, -4 },
              { 13195, 10, -4 },
              { -24305, 10, -4 },
              { -7856, 10, -4 },
              { 34415, 10, -4 },
              { -28558, 10, -4 },
              { -18355, 10, -4 },
              { 26246, 10, -4 },
              { 15457, 10, -4 },
              { 36783, 10, -4 },
              { -32959, 10, -4 },
              { -41084, 10, -4 },
              { -45519, 10, -4 },
              { 2638, 10, -4 },
              { 22919, 10, -4 },
              { -49499, 10, -4 },
              { -2722, 10, -4 },
              { 17561, 10, -4 },
              { 4739, 10, -4 },
              { -355, 10, -3 },
              { -8618, 10, -4 },
              { -20424, 10, -4 },
              { 483, 10, -3 },
              { 5104, 10, -4 },
              { 973, 10, -4 },
              { 42813, 10, -4 },
              { -13559, 10, -4 },
              { -28396, 10, -4 },
              { -19077, 10, -4 },
              { -18613, 10, -4 },
              { 28263, 10, -4 },
              { 46892, 10, -4 },
              { -30049, 10, -4 },
              { -44186, 10, -4 },
              { -5221, 10, -3 },
              { -3364, 10, -4 },
              { 32973, 10, -4 },
              { -59291, 10, -4 },
              { -12694, 10, -4 },
              { 23376, 10, -4 },
              { 565, 10, -4 }
            },
            z {
              { 16608, 10, -4 },
              { -19172, 10, -4 },
              { 1796, 10, -4 },
              { 10941, 10, -4 },
              { -25507, 10, -4 },
              { -18781, 10, -4 },
              { -31229, 10, -4 },
              { -5028, 10, -4 },
              { -605, 10, -3 },
              { -6093, 10, -4 },
              { 12876, 10, -4 },
              { 9196, 10, -4 },
              { -5056, 10, -4 },
              { 7649, 10, -4 },
              { 14909, 10, -4 },
              { 16054, 10, -4 },
              { 9322, 10, -4 },
              { 6949, 10, -4 },
              { 4343, 10, -4 },
              { -15149, 10, -4 },
              { -11145, 10, -4 },
              { 29464, 10, -4 },
              { 3844, 10, -4 },
              { 14804, 10, -4 },
              { 10852, 10, -4 },
              { 6208, 10, -4 },
              { -10712, 10, -4 },
              { 33562, 10, -4 },
              { -1475, 10, -3 },
              { 2431, 10, -3 },
              { -2919, 10, -4 },
              { 2131, 10, -4 },
              { -7057, 10, -4 },
              { -18979, 10, -4 },
              { -6998, 10, -4 },
              { -456, 10, -3 },
              { -15456, 10, -4 },
              { -3475, 10, -4 },
              { -7704, 10, -4 },
              { -13304, 10, -4 },
              { 25805, 10, -4 },
              { 13211, 10, -4 },
              { -19906, 10, -4 },
              { 36695, 10, -4 },
              { 19849, 10, -4 },
              { 4037, 10, -4 },
              { -7688, 10, -4 },
              { -6415, 10, -4 },
              { -21614, 10, -4 },
              { 15871, 10, -4 },
              { 44017, 10, -4 },
              { 27695, 10, -4 },
              { -5259, 10, -4 },
              { 4063, 10, -4 },
              { -12336, 10, -4 },
              { -25019, 10, -4 },
              { -369, 10, -3 },
              { -7877, 10, -4 },
              { -1877, 10, -3 },
              { 2543, 10, -4 },
              { -4961, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "04367DE800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 12853, 10, -2 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 66715, 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 {
                  "11115154 58 17121653724682686909",
                  "11421498 54 18200610132362400072",
                  "11578080 2 18124570047238277272",
                  "11582403 64 16195621194426479033",
                  "12156800 1 16763130388718289661",
                  "12422481 6 17823392986536487784",
                  "12633046 712 18199733775104692589",
                  "12788726 201 17699858314879498185",
                  "13149001 5 17769948092615366490",
                  "13383661 66 18197243475409726078",
                  "133893 2 17462882829167126582",
                  "13911987 19 18338531849333856860",
                  "140371 6 17979638939740114483",
                  "14068700 675 18198058080545172174",
                  "15219462 58 18271241725050753097",
                  "1813 80 17901112923370119731",
                  "20691752 17 14924509607226108876",
                  "20775438 99 17468434211255769454",
                  "20905425 154 17168689861202497100",
                  "23559900 14 18192425277706608250",
                  "3027735 51 18265063440054219116",
                  "3380486 145 17324660886172479258",
                  "44802255 64 17099779241969911182",
                  "46194498 28 18115296779507573727",
                  "57527452 28 18260837050727692622",
                  "57527585 103 17099224894287513314",
                  "6086070 43 17917988387559477009",
                  "6287921 2 18124322601645733066",
                  "6669772 16 17770210880136930208"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 77075, 10, -2 },
                  { 795, 10, -2 },
                  { 538, 10, -2 },
                  { 266, 10, -2 },
                  { 65, 10, -1 },
                  { 42, 10, -1 },
                  { 21, 10, -2 },
                  { 279, 10, -2 },
                  { -266, 10, -2 },
                  { -422, 10, -2 },
                  { 92, 10, -2 },
                  { -15, 10, -2 },
                  { -256, 10, -2 },
                  { -86, 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 { 172069, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 4128, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              2,
              9,
              5,
              7,
              10,
              13,
              11,
              14,
              12,
              15,
              3,
              6,
              4,
              8
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "52",
          "1 -0.23",
          "10 -0.66",
          "11 0.03",
          "12 0.32",
          "13 0.66",
          "14 0.59",
          "16 -0.14",
          "17 -0.18",
          "18 0.2",
          "19 0.57",
          "2 1.45",
          "20 0.57",
          "21 0.59",
          "22 -0.15",
          "24 -0.3",
          "25 -0.15",
          "26 -0.15",
          "27 0.3",
          "28 -0.15",
          "29 -0.01",
          "3 -0.23",
          "30 -0.15",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 -0.15",
          "37 -0.15",
          "38 -0.15",
          "39 -0.15",
          "4 -0.57",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "5 -0.57",
          "50 0.27",
          "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 -0.65",
          "60 0.15",
          "61 0.15",
          "7 -0.65",
          "8 -0.66",
          "9 -0.69"
        }
      },
      {
        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 { 4, 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 {
          "13",
          "1 11 cation",
          "1 11 donor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "5 11 17 23 24 26 rings",
          "5 8 12 13 14 15 rings",
          "5 9 12 13 16 18 rings",
          "6 16 18 22 25 28 30 rings",
          "6 23 26 31 32 33 36 rings",
          "6 29 34 35 37 38 39 rings",
          "8 1 3 8 10 14 19 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 39,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}