PC-Compounds ::= {
  {
    id {
      id cid 70680037
    },
    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
      },
      element {
        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,
        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,
        1,
        1,
        2,
        3,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        29,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        36,
        36,
        37,
        37,
        38
      },
      aid2 {
        4,
        5,
        7,
        27,
        17,
        18,
        11,
        13,
        17,
        11,
        16,
        18,
        19,
        29,
        22,
        24,
        50,
        11,
        12,
        14,
        15,
        39,
        13,
        40,
        41,
        18,
        42,
        16,
        20,
        21,
        22,
        23,
        19,
        25,
        43,
        26,
        44,
        24,
        30,
        45,
        28,
        46,
        31,
        47,
        48,
        49,
        28,
        51,
        33,
        34,
        52,
        53,
        54,
        55,
        32,
        56,
        35,
        57,
        35,
        58,
        36,
        59,
        37,
        60,
        61,
        38,
        62,
        38,
        63,
        64
      },
      order {
        double,
        double,
        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,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 10,
        above 11,
        top 14,
        bottom 12,
        below 15,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 6,
        top 7,
        bottom 10,
        below 39,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 6,
        top 12,
        bottom 18,
        below 42,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 19,
        above 8,
        top 25,
        bottom 17,
        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,
          62,
          63,
          64
        },
        conformers {
          {
            x {
              { 601, 10, -4 },
              { 26631, 10, -4 },
              { 35609, 10, -4 },
              { 5041, 10, -4 },
              { 1234, 10, -4 },
              { 19408, 10, -4 },
              { 8202, 10, -4 },
              { 44301, 10, -4 },
              { -36104, 10, -4 },
              { 559, 10, -4 },
              { 6388, 10, -4 },
              { 8989, 10, -4 },
              { 21843, 10, -4 },
              { 3875, 10, -4 },
              { -14483, 10, -4 },
              { 7247, 10, -4 },
              { 28869, 10, -4 },
              { 343, 10, -2 },
              { 42459, 10, -4 },
              { 3316, 10, -4 },
              { -21279, 10, -4 },
              { -23863, 10, -4 },
              { 10176, 10, -4 },
              { -34828, 10, -4 },
              { 53416, 10, -4 },
              { 6185, 10, -4 },
              { -16144, 10, -4 },
              { 9563, 10, -4 },
              { 57175, 10, -4 },
              { -1719, 10, -3 },
              { -44533, 10, -4 },
              { -26786, 10, -4 },
              { -24586, 10, -4 },
              { -20903, 10, -4 },
              { -40242, 10, -4 },
              { -3779, 10, -3 },
              { -34106, 10, -4 },
              { -4255, 10, -3 },
              { 344, 10, -4 },
              { 3927, 10, -4 },
              { 10863, 10, -4 },
              { 24169, 10, -4 },
              { 41843, 10, -4 },
              { 605, 10, -4 },
              { -23221, 10, -4 },
              { 13313, 10, -4 },
              { 54249, 10, -4 },
              { 63156, 10, -4 },
              { 51259, 10, -4 },
              { -44822, 10, -4 },
              { 5784, 10, -4 },
              { 11866, 10, -4 },
              { 64762, 10, -4 },
              { 56883, 10, -4 },
              { 59718, 10, -4 },
              { -6826, 10, -4 },
              { -55011, 10, -4 },
              { -23701, 10, -4 },
              { -21108, 10, -4 },
              { -14591, 10, -4 },
              { -47529, 10, -4 },
              { -44397, 10, -4 },
              { -3782, 10, -3 },
              { -52837, 10, -4 }
            },
            y {
              { 20593, 10, -4 },
              { -3728, 10, -4 },
              { -11287, 10, -4 },
              { 34404, 10, -4 },
              { 1295, 10, -3 },
              { -9649, 10, -4 },
              { 11917, 10, -4 },
              { -9455, 10, -4 },
              { -6643, 10, -4 },
              { -5877, 10, -4 },
              { -3019, 10, -4 },
              { -17908, 10, -4 },
              { -1804, 10, -3 },
              { 7142, 10, -4 },
              { -8686, 10, -4 },
              { 17164, 10, -4 },
              { -8279, 10, -4 },
              { -12255, 10, -4 },
              { -13854, 10, -4 },
              { 9987, 10, -4 },
              { -19908, 10, -4 },
              { -712, 10, -4 },
              { 30087, 10, -4 },
              { -18381, 10, -4 },
              { -9567, 10, -4 },
              { 22976, 10, -4 },
              { 2025, 10, -3 },
              { 32965, 10, -4 },
              { -4286, 10, -4 },
              { -31253, 10, -4 },
              { -2767, 10, -3 },
              { -40628, 10, -4 },
              { 9832, 10, -4 },
              { 30376, 10, -4 },
              { -38844, 10, -4 },
              { 9539, 10, -4 },
              { 30084, 10, -4 },
              { 19665, 10, -4 },
              { -7093, 10, -4 },
              { -27465, 10, -4 },
              { -17423, 10, -4 },
              { -28249, 10, -4 },
              { -24805, 10, -4 },
              { 2361, 10, -4 },
              { 8647, 10, -4 },
              { 37838, 10, -4 },
              { 1343, 10, -4 },
              { -13605, 10, -4 },
              { -132, 10, -2 },
              { -2946, 10, -4 },
              { 25375, 10, -4 },
              { 42984, 10, -4 },
              { -1204, 10, -3 },
              { -1509, 10, -4 },
              { 46, 10, -2 },
              { -3279, 10, -3 },
              { -26283, 10, -4 },
              { -49365, 10, -4 },
              { 1845, 10, -4 },
              { 38667, 10, -4 },
              { -46242, 10, -4 },
              { 1488, 10, -4 },
              { 37979, 10, -4 },
              { 19451, 10, -4 }
            },
            z {
              { 19368, 10, -4 },
              { 27555, 10, -4 },
              { -23797, 10, -4 },
              { 19041, 10, -4 },
              { 31687, 10, -4 },
              { 6322, 10, -4 },
              { 6971, 10, -4 },
              { -2038, 10, -4 },
              { -13558, 10, -4 },
              { -8258, 10, -4 },
              { 611, 10, -3 },
              { -13269, 10, -4 },
              { -5174, 10, -4 },
              { -15361, 10, -4 },
              { -8974, 10, -4 },
              { -6276, 10, -4 },
              { 16377, 10, -4 },
              { -11623, 10, -4 },
              { 12032, 10, -4 },
              { -28942, 10, -4 },
              { -3463, 10, -4 },
              { -15116, 10, -4 },
              { -10334, 10, -4 },
              { -6481, 10, -4 },
              { 21751, 10, -4 },
              { -33216, 10, -4 },
              { 13716, 10, -4 },
              { -2397, 10, -3 },
              { -6472, 10, -4 },
              { 3825, 10, -4 },
              { -2558, 10, -4 },
              { 7815, 10, -4 },
              { 17556, 10, -4 },
              { 5389, 10, -4 },
              { 4661, 10, -4 },
              { 13066, 10, -4 },
              { 899, 10, -4 },
              { 4738, 10, -4 },
              { 14259, 10, -4 },
              { -11717, 10, -4 },
              { -24056, 10, -4 },
              { -191, 10, -3 },
              { 1202, 10, -3 },
              { -3617, 10, -3 },
              { -20473, 10, -4 },
              { -3461, 10, -4 },
              { 22307, 10, -4 },
              { 18818, 10, -4 },
              { 31861, 10, -4 },
              { -17091, 10, -4 },
              { -43807, 10, -4 },
              { -27488, 10, -4 },
              { -5109, 10, -4 },
              { -17043, 10, -4 },
              { -642, 10, -4 },
              { 6671, 10, -4 },
              { -5001, 10, -4 },
              { 13495, 10, -4 },
              { 24042, 10, -4 },
              { 2347, 10, -4 },
              { 7876, 10, -4 },
              { 16146, 10, -4 },
              { -5568, 10, -4 },
              { 1263, 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 "04367DE500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1254756, 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 { 66757, 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 {
                  "11421498 54 17613166573626978481",
                  "11578080 2 18115565149953872189",
                  "12156800 1 16626636173490472808",
                  "13009979 54 18335988670053568271",
                  "133893 2 17750811032251163356",
                  "140371 6 18410581707914944487",
                  "14068700 675 18264197170788901591",
                  "18365409 1 18270120103079381221",
                  "20600515 1 18410006620288329846",
                  "20764821 26 18270416004645361203",
                  "21033648 29 18054793879766598721",
                  "2132832 1 18335985380251129071",
                  "23419403 2 17836320004362076228",
                  "23559900 14 17898273155730114295",
                  "24893992 56 18339079398632599683",
                  "2818148 4 17981357734728888515",
                  "3493558 16 17827642770597081652",
                  "35225 105 17628339485707274117",
                  "469060 322 18114170914002335768",
                  "57527452 28 17911531895945172221",
                  "57527573 199 17703230581772520873"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 74247, 10, -2 },
                  { 832, 10, -2 },
                  { 464, 10, -2 },
                  { 282, 10, -2 },
                  { 511, 10, -2 },
                  { 2, 10, -1 },
                  { 9, 10, -2 },
                  { 588, 10, -2 },
                  { -178, 10, -2 },
                  { -465, 10, -2 },
                  { 5, 10, -2 },
                  { 184, 10, -2 },
                  { -185, 10, -2 },
                  { -144, 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 { 1666635, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 395, 10, 0 }
              }
            }
          }
        },
        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,
              9,
              5,
              2,
              22,
              15,
              13,
              19,
              3,
              14,
              10,
              21,
              11,
              17,
              8,
              12,
              16,
              18,
              23,
              6,
              20,
              4,
              7
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "50",
          "1 1.45",
          "10 0.32",
          "11 0.66",
          "13 0.36",
          "14 -0.14",
          "15 -0.18",
          "16 0.2",
          "17 0.57",
          "18 0.57",
          "19 0.36",
          "2 -0.57",
          "20 -0.15",
          "22 -0.3",
          "23 -0.15",
          "24 -0.15",
          "26 -0.15",
          "27 -0.01",
          "28 -0.15",
          "29 0.3",
          "3 -0.57",
          "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",
          "4 -0.65",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "5 -0.65",
          "50 0.27",
          "51 0.15",
          "52 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.66",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "64 0.15",
          "7 -0.69",
          "8 -0.66",
          "9 0.03"
        }
      },
      {
        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 { 38, 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 {
          "13",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 9 cation",
          "1 9 donor",
          "5 6 10 11 12 13 rings",
          "5 7 10 11 14 16 rings",
          "5 9 15 21 22 24 rings",
          "6 14 16 20 23 26 28 rings",
          "6 21 24 30 31 32 35 rings",
          "6 27 33 34 36 37 38 rings",
          "6 6 8 13 17 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 38,
      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 4
    }
  }
}