PC-Compounds ::= {
  {
    id {
      id cid 16759786
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        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,
        6,
        7,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        23,
        25,
        25,
        26,
        28,
        29,
        31,
        32,
        32,
        33,
        33,
        33,
        34,
        34,
        34,
        35,
        35,
        35,
        36,
        36,
        37,
        38,
        38,
        38
      },
      aid2 {
        31,
        37,
        24,
        33,
        24,
        27,
        34,
        28,
        35,
        26,
        27,
        30,
        38,
        30,
        14,
        19,
        23,
        16,
        18,
        26,
        16,
        21,
        14,
        15,
        16,
        17,
        20,
        39,
        18,
        40,
        41,
        19,
        22,
        24,
        42,
        25,
        21,
        27,
        30,
        28,
        43,
        44,
        45,
        46,
        29,
        47,
        31,
        29,
        48,
        32,
        36,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        37,
        59,
        60,
        61,
        62,
        63
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 14,
        top 15,
        bottom 16,
        below 17,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 14,
        above 10,
        top 20,
        bottom 13,
        below 39,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 11,
        top 15,
        bottom 24,
        below 42,
        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,
          63
        },
        conformers {
          {
            x {
              { -34488, 10, -4 },
              { -3045, 10, -3 },
              { -32962, 10, -4 },
              { 37325, 10, -4 },
              { -5461, 10, -4 },
              { -42117, 10, -4 },
              { 44388, 10, -4 },
              { 7437, 10, -4 },
              { 28881, 10, -4 },
              { 24846, 10, -4 },
              { -19309, 10, -4 },
              { -505, 10, -4 },
              { 2273, 10, -4 },
              { 16559, 10, -4 },
              { -7043, 10, -4 },
              { -5481, 10, -4 },
              { 5377, 10, -4 },
              { -21098, 10, -4 },
              { 18557, 10, -4 },
              { 21531, 10, -4 },
              { 13133, 10, -4 },
              { -2827, 10, -4 },
              { 37032, 10, -4 },
              { -28842, 10, -4 },
              { 23635, 10, -4 },
              { -30569, 10, -4 },
              { 35831, 10, -4 },
              { 2347, 10, -4 },
              { 15478, 10, -4 },
              { 17686, 10, -4 },
              { -27873, 10, -4 },
              { -20424, 10, -4 },
              { -37706, 10, -4 },
              { 50776, 10, -4 },
              { -18731, 10, -4 },
              { -20143, 10, -4 },
              { -27388, 10, -4 },
              { 10323, 10, -4 },
              { 16823, 10, -4 },
              { -608, 10, -3 },
              { -484, 10, -3 },
              { -26523, 10, -4 },
              { -12948, 10, -4 },
              { 39679, 10, -4 },
              { 35934, 10, -4 },
              { 45367, 10, -4 },
              { 33796, 10, -4 },
              { 19401, 10, -4 },
              { -15455, 10, -4 },
              { -32466, 10, -4 },
              { -47861, 10, -4 },
              { -38296, 10, -4 },
              { 50681, 10, -4 },
              { 5473, 10, -3 },
              { 57061, 10, -4 },
              { -24693, 10, -4 },
              { -18753, 10, -4 },
              { -23469, 10, -4 },
              { -14895, 10, -4 },
              { -28839, 10, -4 },
              { 18728, 10, -4 },
              { 12474, 10, -4 },
              { 1489, 10, -4 }
            },
            y {
              { 32447, 10, -4 },
              { -20754, 10, -4 },
              { 1612, 10, -4 },
              { 15222, 10, -4 },
              { -36814, 10, -4 },
              { 172, 10, -3 },
              { 6243, 10, -4 },
              { 3653, 10, -3 },
              { 29556, 10, -4 },
              { -18317, 10, -4 },
              { -1091, 10, -4 },
              { 13224, 10, -4 },
              { -10461, 10, -4 },
              { -7298, 10, -4 },
              { -17513, 10, -4 },
              { 1866, 10, -4 },
              { -19315, 10, -4 },
              { -13174, 10, -4 },
              { -23914, 10, -4 },
              { 6042, 10, -4 },
              { 14777, 10, -4 },
              { -23532, 10, -4 },
              { -23166, 10, -4 },
              { -9631, 10, -4 },
              { -32994, 10, -4 },
              { 5572, 10, -4 },
              { 9059, 10, -4 },
              { -32513, 10, -4 },
              { -37245, 10, -4 },
              { 27729, 10, -4 },
              { 17393, 10, -4 },
              { 1845, 10, -3 },
              { -18792, 10, -4 },
              { 18823, 10, -4 },
              { -31631, 10, -4 },
              { 31795, 10, -4 },
              { 40429, 10, -4 },
              { 49666, 10, -4 },
              { -6948, 10, -4 },
              { -28434, 10, -4 },
              { -14186, 10, -4 },
              { -20625, 10, -4 },
              { -19715, 10, -4 },
              { -17349, 10, -4 },
              { -33611, 10, -4 },
              { -22472, 10, -4 },
              { -36727, 10, -4 },
              { -44298, 10, -4 },
              { 10081, 10, -4 },
              { -11644, 10, -4 },
              { -15335, 10, -4 },
              { -28395, 10, -4 },
              { 23665, 10, -4 },
              { 25881, 10, -4 },
              { 9883, 10, -4 },
              { -34686, 10, -4 },
              { -20771, 10, -4 },
              { -36025, 10, -4 },
              { 34903, 10, -4 },
              { 51044, 10, -4 },
              { 54022, 10, -4 },
              { 49299, 10, -4 },
              { 55905, 10, -4 }
            },
            z {
              { -456, 10, -3 },
              { 32394, 10, -4 },
              { 27191, 10, -4 },
              { 2038, 10, -3 },
              { -35158, 10, -4 },
              { 652, 10, -4 },
              { 244, 10, -4 },
              { -4002, 10, -4 },
              { -924, 10, -3 },
              { 6982, 10, -4 },
              { 4311, 10, -4 },
              { -312, 10, -4 },
              { 6775, 10, -4 },
              { 12086, 10, -4 },
              { 16609, 10, -4 },
              { 3218, 10, -4 },
              { -5155, 10, -4 },
              { 12322, 10, -4 },
              { -3974, 10, -4 },
              { 6508, 10, -4 },
              { 525, 10, -4 },
              { -1552, 10, -3 },
              { 12902, 10, -4 },
              { 24675, 10, -4 },
              { -13139, 10, -4 },
              { -1243, 10, -4 },
              { 8413, 10, -4 },
              { -24857, 10, -4 },
              { -23653, 10, -4 },
              { -4878, 10, -4 },
              { -9339, 10, -4 },
              { -20879, 10, -4 },
              { 44572, 10, -4 },
              { 23694, 10, -4 },
              { -35836, 10, -4 },
              { -25862, 10, -4 },
              { -17943, 10, -4 },
              { -8901, 10, -4 },
              { 23044, 10, -4 },
              { 16554, 10, -4 },
              { 26842, 10, -4 },
              { 6416, 10, -4 },
              { -1583, 10, -3 },
              { 21792, 10, -4 },
              { 16001, 10, -4 },
              { 5838, 10, -4 },
              { -12361, 10, -4 },
              { -30938, 10, -4 },
              { -25628, 10, -4 },
              { 50988, 10, -4 },
              { 42414, 10, -4 },
              { 49764, 10, -4 },
              { 33495, 10, -4 },
              { 16326, 10, -4 },
              { 2425, 10, -3 },
              { -27171, 10, -4 },
              { -37269, 10, -4 },
              { -44676, 10, -4 },
              { -348, 10, -2 },
              { -19371, 10, -4 },
              { -3412, 10, -4 },
              { -19622, 10, -4 },
              { -7303, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00FFBBEA00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1445904, 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 { 56233, 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 {
                  "10906281 52 17906733605652757848",
                  "11445158 3 17771940196847059630",
                  "11578080 2 17680458583559176374",
                  "11582403 64 17831255516296806851",
                  "11763715 3 16517117191781053001",
                  "12156800 1 12193991626258583985",
                  "12160290 23 17410222024270516914",
                  "13140716 1 17751076023433945009",
                  "13149001 5 17831876650314494853",
                  "133893 2 17559405647401860007",
                  "14068700 675 17048758685304591514",
                  "14747281 78 17910966733593470836",
                  "15219462 58 17967808315063833338",
                  "15324884 4 18411699868559062592",
                  "17980427 26 16813156058816050363",
                  "20600515 1 17678748821371078158",
                  "21716022 299 15756070281652610367",
                  "22182313 1 18410016498981993002",
                  "23419403 2 18124339119535838103",
                  "3380486 145 18268975644307655200",
                  "3380486 77 11086793939842533756",
                  "3493558 16 17534378615644538574",
                  "376196 1 17976507577884582032",
                  "46194498 28 17910935969185516605",
                  "469060 322 17976802496351470139",
                  "57527452 28 16985992780027230645",
                  "9862522 239 18338784732486587312"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 72397, 10, -2 },
                  { 695, 10, -2 },
                  { 609, 10, -2 },
                  { 377, 10, -2 },
                  { 9, 10, -2 },
                  { 356, 10, -2 },
                  { 126, 10, -2 },
                  { 307, 10, -2 },
                  { 204, 10, -2 },
                  { 85, 10, -2 },
                  { -269, 10, -2 },
                  { -245, 10, -2 },
                  { -503, 10, -2 },
                  { 559, 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 { 1588556, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3974, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              13,
              8,
              12,
              4,
              3,
              9,
              11,
              7,
              6,
              10,
              2,
              5
            }
          }
        }
      }
    },
    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 -0.08",
          "10 -0.84",
          "11 -0.42",
          "12 -0.62",
          "13 0.2",
          "14 0.51",
          "16 0.45",
          "17 -0.14",
          "18 0.36",
          "19 0.1",
          "2 -0.43",
          "20 -0.12",
          "21 0.19",
          "22 -0.15",
          "23 0.37",
          "24 0.66",
          "25 -0.15",
          "26 0.71",
          "27 0.71",
          "28 0.08",
          "29 -0.15",
          "3 -0.57",
          "30 0.71",
          "31 -0.05",
          "32 -0.15",
          "33 0.28",
          "34 0.28",
          "35 0.28",
          "36 -0.15",
          "37 -0.11",
          "38 0.28",
          "4 -0.43",
          "43 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.36",
          "59 0.15",
          "6 -0.57",
          "60 0.15",
          "7 -0.57",
          "8 -0.43",
          "9 -0.57"
        }
      },
      {
        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 { 98, 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 10 cation",
          "1 3 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 9 acceptor",
          "5 1 31 32 36 37 rings",
          "5 10 13 14 17 19 rings",
          "5 11 13 15 16 18 rings",
          "6 12 13 14 16 20 21 rings",
          "6 17 19 22 25 28 29 rings"
        }
      }
    },
    count {
      heavy-atom 38,
      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 1
    }
  }
}