PC-Compounds ::= {
  {
    id {
      id cid 56935872
    },
    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
      },
      element {
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        19,
        19,
        21,
        21,
        21
      },
      aid2 {
        11,
        51,
        20,
        55,
        20,
        5,
        6,
        22,
        23,
        7,
        24,
        25,
        8,
        26,
        27,
        9,
        28,
        29,
        10,
        30,
        31,
        11,
        32,
        33,
        12,
        34,
        35,
        13,
        36,
        14,
        37,
        38,
        18,
        39,
        20,
        40,
        41,
        16,
        17,
        42,
        43,
        18,
        44,
        45,
        19,
        46,
        47,
        48,
        21,
        49,
        50,
        52,
        53,
        54
      },
      order {
        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,
        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
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 1,
        top 9,
        bottom 13,
        below 36,
        parity clockwise,
        type tetrahedral
      },
      planar {
        left 13,
        ltop 11,
        lbottom 39,
        right 18,
        rtop 48,
        rbottom 16,
        parity opposite,
        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
        },
        conformers {
          {
            x {
              { 57318, 10, -4 },
              { -88618, 10, -4 },
              { -75071, 10, -4 },
              { -2424, 10, -4 },
              { 8938, 10, -4 },
              { -16185, 10, -4 },
              { 23027, 10, -4 },
              { -27162, 10, -4 },
              { 3404, 10, -3 },
              { -40934, 10, -4 },
              { 48212, 10, -4 },
              { -51903, 10, -4 },
              { 50836, 10, -4 },
              { -65693, 10, -4 },
              { 47273, 10, -4 },
              { 56646, 10, -4 },
              { 32437, 10, -4 },
              { 54395, 10, -4 },
              { 23094, 10, -4 },
              { -76574, 10, -4 },
              { 8347, 10, -4 },
              { -251, 10, -3 },
              { -353, 10, -4 },
              { 7021, 10, -4 },
              { 8661, 10, -4 },
              { -16106, 10, -4 },
              { -18318, 10, -4 },
              { 24488, 10, -4 },
              { 23649, 10, -4 },
              { -27084, 10, -4 },
              { -25131, 10, -4 },
              { 32591, 10, -4 },
              { 33101, 10, -4 },
              { -4095, 10, -3 },
              { -43032, 10, -4 },
              { 4952, 10, -3 },
              { -49919, 10, -4 },
              { -51747, 10, -4 },
              { 4964, 10, -3 },
              { -67901, 10, -4 },
              { -65874, 10, -4 },
              { 49552, 10, -4 },
              { 49277, 10, -4 },
              { 67023, 10, -4 },
              { 55449, 10, -4 },
              { 30391, 10, -4 },
              { 30057, 10, -4 },
              { 55706, 10, -4 },
              { 25188, 10, -4 },
              { 25174, 10, -4 },
              { 6633, 10, -3 },
              { 5796, 10, -4 },
              { 5821, 10, -4 },
              { 2147, 10, -4 },
              { -95907, 10, -4 }
            },
            y {
              { 29993, 10, -4 },
              { 919, 10, -4 },
              { -15675, 10, -4 },
              { 10334, 10, -4 },
              { 20222, 10, -4 },
              { 15526, 10, -4 },
              { 15263, 10, -4 },
              { 5296, 10, -4 },
              { 25118, 10, -4 },
              { 10695, 10, -4 },
              { 19926, 10, -4 },
              { 373, 10, -4 },
              { 6687, 10, -4 },
              { 591, 10, -3 },
              { -28851, 10, -4 },
              { -17688, 10, -4 },
              { -25387, 10, -4 },
              { -474, 10, -3 },
              { -36509, 10, -4 },
              { -4309, 10, -4 },
              { -33101, 10, -4 },
              { 8002, 10, -4 },
              { 937, 10, -4 },
              { 29513, 10, -4 },
              { 22835, 10, -4 },
              { 17829, 10, -4 },
              { 24886, 10, -4 },
              { 5737, 10, -4 },
              { 13217, 10, -4 },
              { 2798, 10, -4 },
              { -3968, 10, -4 },
              { 34636, 10, -4 },
              { 27537, 10, -4 },
              { 13446, 10, -4 },
              { 19823, 10, -4 },
              { 18959, 10, -4 },
              { -8679, 10, -4 },
              { -2627, 10, -4 },
              { 6635, 10, -4 },
              { 14639, 10, -4 },
              { 8911, 10, -4 },
              { -37995, 10, -4 },
              { -31046, 10, -4 },
              { -20824, 10, -4 },
              { -16347, 10, -4 },
              { -23231, 10, -4 },
              { -16326, 10, -4 },
              { -484, 10, -3 },
              { -45695, 10, -4 },
              { -38681, 10, -4 },
              { 26695, 10, -4 },
              { -24204, 10, -4 },
              { -31168, 10, -4 },
              { -41397, 10, -4 },
              { -5516, 10, -4 }
            },
            z {
              { -1664, 10, -4 },
              { -4, 10, -1 },
              { 369, 10, -3 },
              { 3378, 10, -4 },
              { 532, 10, -4 },
              { -842, 10, -4 },
              { 3968, 10, -4 },
              { 2137, 10, -4 },
              { -54, 10, -4 },
              { -1752, 10, -4 },
              { 2765, 10, -4 },
              { 857, 10, -4 },
              { -3984, 10, -4 },
              { -2683, 10, -4 },
              { -433, 10, -4 },
              { -5183, 10, -4 },
              { -2159, 10, -4 },
              { 2087, 10, -4 },
              { 2677, 10, -4 },
              { -533, 10, -4 },
              { 1195, 10, -4 },
              { 14095, 10, -4 },
              { -189, 10, -3 },
              { 6047, 10, -4 },
              { -10124, 10, -4 },
              { -11564, 10, -4 },
              { 446, 10, -3 },
              { -1218, 10, -4 },
              { 14722, 10, -4 },
              { 12817, 10, -4 },
              { -3371, 10, -4 },
              { 5219, 10, -4 },
              { -10728, 10, -4 },
              { -12369, 10, -4 },
              { 3956, 10, -4 },
              { 13611, 10, -4 },
              { -5018, 10, -4 },
              { 1141, 10, -3 },
              { -14805, 10, -4 },
              { 356, 10, -3 },
              { -1322, 10, -3 },
              { -6043, 10, -4 },
              { 10132, 10, -4 },
              { -3542, 10, -4 },
              { -16004, 10, -4 },
              { -12717, 10, -4 },
              { 3507, 10, -4 },
              { 12877, 10, -4 },
              { -2934, 10, -4 },
              { 13222, 10, -4 },
              { -79, 10, -4 },
              { 7038, 10, -4 },
              { -9278, 10, -4 },
              { 4731, 10, -4 },
              { -2703, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "0364C5C000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 42427, 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 { 35578, 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 {
                  "10316853 100 18408604756011756858",
                  "12838863 1 18190736441649209466",
                  "13533116 47 18272931626598100000",
                  "1361 2 18408886248115017552",
                  "13989917 61 18413110541508845438",
                  "15110567 62 18337955593587797618",
                  "15119646 104 18343305838548297313",
                  "15328684 2 17274554126728186931",
                  "15483637 11 18122063375322312298",
                  "15510794 2 18259988189840116659",
                  "15876981 60 8394276489991469956",
                  "19427546 62 18193838365640489512",
                  "20281389 69 10303821981950302793",
                  "20609170 109 15727788485150736794",
                  "20645477 70 18334574617108228144",
                  "21197605 99 18413110584605919030",
                  "33532 11 18412824703371921125",
                  "59755656 215 17966968322766011465",
                  "6025842 7 18410577310496024636",
                  "6441014 3 17403174794903637534"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 41456, 10, -2 },
                  { 2257, 10, -2 },
                  { 423, 10, -2 },
                  { 67, 10, -2 },
                  { 513, 10, -1 },
                  { 282, 10, -2 },
                  { 0, 10, 0 },
                  { 296, 10, -2 },
                  { -202, 10, -2 },
                  { -846, 10, -2 },
                  { 18, 10, -2 },
                  { -9, 10, -2 },
                  { 2, 10, -2 },
                  { 41, 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 { 765803, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2605, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              61,
              40,
              16,
              32,
              60,
              37,
              33,
              3,
              46,
              45,
              25,
              4,
              48,
              5,
              58,
              52,
              12,
              51,
              7,
              20,
              38,
              49,
              10,
              34,
              15,
              14,
              11,
              35,
              2,
              56,
              39,
              23,
              26,
              36,
              59,
              54,
              30,
              19,
              9,
              28,
              44,
              50,
              47,
              31,
              18,
              13,
              24,
              8,
              57,
              22,
              43,
              42,
              29,
              55,
              17,
              62,
              6,
              63,
              27,
              41,
              21,
              53
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "13",
          "1 -0.68",
          "11 0.42",
          "13 -0.29",
          "14 0.06",
          "16 0.14",
          "18 -0.29",
          "2 -0.65",
          "20 0.66",
          "3 -0.57",
          "39 0.15",
          "48 0.15",
          "51 0.4",
          "55 0.5"
        }
      },
      {
        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 { 15, 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 {
          "7",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 21 hydrophobe",
          "1 3 acceptor",
          "3 2 3 20 anion",
          "5 15 16 17 18 19 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 21,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}