PC-Compounds ::= {
  {
    id {
      id cid 70695055
    },
    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
      },
      element {
        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,
        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,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        30,
        30,
        31,
        31,
        32,
        33
      },
      aid2 {
        11,
        23,
        7,
        9,
        37,
        11,
        16,
        42,
        23,
        25,
        52,
        32,
        33,
        8,
        11,
        34,
        12,
        35,
        36,
        10,
        38,
        39,
        13,
        40,
        41,
        14,
        15,
        17,
        18,
        20,
        43,
        21,
        44,
        19,
        23,
        26,
        45,
        27,
        46,
        22,
        47,
        24,
        48,
        24,
        49,
        25,
        28,
        50,
        51,
        29,
        53,
        29,
        54,
        30,
        31,
        55,
        32,
        56,
        33,
        57,
        58,
        59
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 3,
        top 8,
        bottom 11,
        below 34,
        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
        },
        conformers {
          {
            x {
              { -2707, 10, -4 },
              { 5636, 10, -4 },
              { 24713, 10, -4 },
              { 1169, 10, -4 },
              { -14125, 10, -4 },
              { -64739, 10, -4 },
              { 13736, 10, -4 },
              { 805, 10, -3 },
              { 33126, 10, -4 },
              { 44618, 10, -4 },
              { 3121, 10, -4 },
              { -3274, 10, -4 },
              { 53297, 10, -4 },
              { -16432, 10, -4 },
              { -571, 10, -4 },
              { -7768, 10, -4 },
              { 64265, 10, -4 },
              { 50355, 10, -4 },
              { -19105, 10, -4 },
              { -26886, 10, -4 },
              { -11023, 10, -4 },
              { -28571, 10, -4 },
              { -4651, 10, -4 },
              { -24182, 10, -4 },
              { -25644, 10, -4 },
              { 72293, 10, -4 },
              { 58382, 10, -4 },
              { -41068, 10, -4 },
              { 69351, 10, -4 },
              { -41731, 10, -4 },
              { -52227, 10, -4 },
              { -5369, 10, -3 },
              { -63718, 10, -4 },
              { 17276, 10, -4 },
              { 15981, 10, -4 },
              { 4491, 10, -4 },
              { 30423, 10, -4 },
              { 37255, 10, -4 },
              { 27275, 10, -4 },
              { 50782, 10, -4 },
              { 40691, 10, -4 },
              { 8146, 10, -4 },
              { -18723, 10, -4 },
              { 964, 10, -3 },
              { 66647, 10, -4 },
              { 41824, 10, -4 },
              { -22101, 10, -4 },
              { -37132, 10, -4 },
              { -8918, 10, -4 },
              { -32321, 10, -4 },
              { -31734, 10, -4 },
              { -12519, 10, -4 },
              { 80831, 10, -4 },
              { 56088, 10, -4 },
              { 756, 10, -2 },
              { -33298, 10, -4 },
              { -52472, 10, -4 },
              { -54713, 10, -4 },
              { -72718, 10, -4 }
            },
            y {
              { -567, 10, -3 },
              { 14802, 10, -4 },
              { -15433, 10, -4 },
              { -3633, 10, -4 },
              { 25747, 10, -4 },
              { 24074, 10, -4 },
              { -2013, 10, -3 },
              { -33237, 10, -4 },
              { -6038, 10, -4 },
              { -1081, 10, -4 },
              { -9153, 10, -4 },
              { -3878, 10, -3 },
              { 8844, 10, -4 },
              { -35063, 10, -4 },
              { -47616, 10, -4 },
              { 6337, 10, -4 },
              { 4405, 10, -4 },
              { 22463, 10, -4 },
              { 784, 10, -3 },
              { -40183, 10, -4 },
              { -52736, 10, -4 },
              { 18513, 10, -4 },
              { 15864, 10, -4 },
              { -4902, 10, -3 },
              { 27019, 10, -4 },
              { 13588, 10, -4 },
              { 31646, 10, -4 },
              { 20437, 10, -4 },
              { 27208, 10, -4 },
              { 16725, 10, -4 },
              { 25965, 10, -4 },
              { 18734, 10, -4 },
              { 27561, 10, -4 },
              { -22116, 10, -4 },
              { -40811, 10, -4 },
              { -31824, 10, -4 },
              { -23355, 10, -4 },
              { -10788, 10, -4 },
              { 2629, 10, -4 },
              { -9526, 10, -4 },
              { 3572, 10, -4 },
              { -5439, 10, -4 },
              { -28265, 10, -4 },
              { -50567, 10, -4 },
              { -6183, 10, -4 },
              { 26041, 10, -4 },
              { 679, 10, -4 },
              { -373, 10, -2 },
              { -59612, 10, -4 },
              { -53007, 10, -4 },
              { 35479, 10, -4 },
              { 32535, 10, -4 },
              { 10133, 10, -4 },
              { 42251, 10, -4 },
              { 34359, 10, -4 },
              { 12545, 10, -4 },
              { 28814, 10, -4 },
              { 16052, 10, -4 },
              { 31761, 10, -4 }
            },
            z {
              { 15873, 10, -4 },
              { -27307, 10, -4 },
              { 14016, 10, -4 },
              { -6985, 10, -4 },
              { -2278, 10, -3 },
              { 16607, 10, -4 },
              { 5551, 10, -4 },
              { 11182, 10, -4 },
              { 6776, 10, -4 },
              { 15559, 10, -4 },
              { 5612, 10, -4 },
              { 286, 10, -3 },
              { 824, 10, -3 },
              { 5623, 10, -4 },
              { -7587, 10, -4 },
              { -9559, 10, -4 },
              { 853, 10, -4 },
              { 8858, 10, -4 },
              { -2549, 10, -4 },
              { -2063, 10, -4 },
              { -15274, 10, -4 },
              { -5423, 10, -4 },
              { -20668, 10, -4 },
              { -12511, 10, -4 },
              { -15418, 10, -4 },
              { -5915, 10, -4 },
              { 209, 10, -3 },
              { 2191, 10, -4 },
              { -5296, 10, -4 },
              { 15575, 10, -4 },
              { -3994, 10, -4 },
              { 22277, 10, -4 },
              { 3585, 10, -4 },
              { -465, 10, -3 },
              { 11844, 10, -4 },
              { 21484, 10, -4 },
              { 16962, 10, -4 },
              { -2218, 10, -4 },
              { 3469, 10, -4 },
              { 18915, 10, -4 },
              { 24698, 10, -4 },
              { -14159, 10, -4 },
              { 13781, 10, -4 },
              { -985, 10, -3 },
              { 282, 10, -4 },
              { 14562, 10, -4 },
              { 5015, 10, -4 },
              { 98, 10, -4 },
              { -23413, 10, -4 },
              { -18494, 10, -4 },
              { -18356, 10, -4 },
              { -30166, 10, -4 },
              { -11671, 10, -4 },
              { 2565, 10, -4 },
              { -10568, 10, -4 },
              { 20965, 10, -4 },
              { -14455, 10, -4 },
              { 32742, 10, -4 },
              { -784, 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 "0436B88F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 942542, 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 { 55822, 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 {
                  "10010297 198 17698167249275285873",
                  "10190206 1 18263634233936341958",
                  "10952577 141 18188508929664385404",
                  "10985338 15 18340782450572468902",
                  "11115154 58 17691389129399887711",
                  "11331351 85 17837211845599748567",
                  "11578080 2 18201173104455725030",
                  "11991303 11 18411701010503489906",
                  "1200032 147 16127273078169619297",
                  "12677640 9 18194401332061675597",
                  "12788726 201 17903368339424851718",
                  "13540713 5 18189032318769008242",
                  "14068700 686 18044657486486743061",
                  "14294032 229 18336264630571735312",
                  "15183329 4 13973965372537992848",
                  "15276724 80 18340207517681858058",
                  "15420108 30 18408322198233217289",
                  "16114785 44 18262523726849754786",
                  "17980427 26 17126804974848981011",
                  "19319366 153 17915445117446084771",
                  "1979834 28 18117009779905535025",
                  "21120745 212 18049716613988961510",
                  "21304303 172 18194965373100112623",
                  "21458453 9 18113624512046885849",
                  "255183 313 18334298681758147004",
                  "27425 322 18201156568171953756",
                  "4058900 60 18200601267655740761",
                  "50009960 94 16300383668034362265",
                  "5252454 2 18262223487703850120",
                  "9982175 49 17532660250484186028"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 64746, 10, -2 },
                  { 1549, 10, -2 },
                  { 733, 10, -2 },
                  { 195, 10, -2 },
                  { 1899, 10, -2 },
                  { 1198, 10, -2 },
                  { 46, 10, -2 },
                  { -231, 10, -1 },
                  { -473, 10, -2 },
                  { -729, 10, -2 },
                  { 216, 10, -2 },
                  { -134, 10, -2 },
                  { -83, 10, -2 },
                  { -226, 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 { 1399967, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3508, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              34,
              10,
              108,
              32,
              126,
              111,
              61,
              51,
              35,
              22,
              110,
              73,
              26,
              120,
              116,
              76,
              54,
              15,
              128,
              94,
              53,
              55,
              4,
              115,
              77,
              69,
              2,
              31,
              100,
              68,
              25,
              67,
              85,
              78,
              38,
              114,
              96,
              119,
              59,
              130,
              82,
              95,
              105,
              16,
              125,
              132,
              44,
              65,
              90,
              127,
              52,
              89,
              112,
              5,
              104,
              30,
              122,
              63,
              113,
              58,
              6,
              57,
              21,
              40,
              129,
              72,
              88,
              121,
              43,
              60,
              50,
              14,
              109,
              18,
              23,
              13,
              124,
              106,
              99,
              118,
              71,
              75,
              36,
              64,
              101,
              7,
              84,
              48,
              39,
              74,
              79,
              41,
              103,
              9,
              131,
              27,
              91,
              3,
              117,
              49,
              86,
              107,
              37,
              87,
              28,
              92,
              12,
              8,
              42,
              93,
              56,
              45,
              66,
              17,
              20,
              29,
              33,
              102,
              133,
              97,
              47,
              19,
              81,
              123,
              80,
              62,
              24,
              83,
              98,
              11,
              46,
              70
            }
          }
        }
      }
    },
    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 -0.57",
          "10 0.14",
          "11 0.57",
          "12 -0.14",
          "13 -0.14",
          "14 -0.15",
          "15 -0.15",
          "16 0.12",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.03",
          "23 0.62",
          "24 -0.15",
          "25 -0.04",
          "26 -0.15",
          "27 -0.15",
          "28 0.03",
          "29 -0.15",
          "3 -0.9",
          "30 -0.15",
          "31 -0.15",
          "32 0.16",
          "33 0.16",
          "37 0.36",
          "4 -0.54",
          "42 0.37",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.54",
          "50 0.15",
          "51 0.15",
          "52 0.37",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.62",
          "7 0.33",
          "8 0.14",
          "9 0.27"
        }
      },
      {
        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 { 1, 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 3 cation",
          "1 3 donor",
          "1 4 donor",
          "1 5 donor",
          "1 6 acceptor",
          "6 12 14 15 20 21 24 rings",
          "6 13 17 18 26 27 29 rings",
          "6 5 16 19 22 23 25 rings",
          "6 6 28 30 31 32 33 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 10
    }
  }
}