PC-Compounds ::= {
  {
    id {
      id cid 61336
    },
    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 {
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        27,
        27,
        28,
        28,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35
      },
      aid2 {
        7,
        9,
        36,
        7,
        10,
        37,
        4,
        16,
        20,
        6,
        24,
        30,
        11,
        12,
        9,
        10,
        13,
        14,
        15,
        38,
        39,
        40,
        41,
        42,
        43,
        16,
        17,
        18,
        44,
        19,
        45,
        18,
        19,
        46,
        47,
        48,
        21,
        23,
        22,
        25,
        24,
        27,
        26,
        49,
        26,
        28,
        50,
        51,
        29,
        52,
        29,
        53,
        54,
        31,
        32,
        33,
        55,
        34,
        56,
        35,
        57,
        35,
        58,
        59
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    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 {
              { 66761, 10, -4 },
              { 70184, 10, -4 },
              { 11274, 10, -4 },
              { 6723, 10, -4 },
              { -4866, 10, -3 },
              { -5248, 10, -3 },
              { 76084, 10, -4 },
              { 47759, 10, -4 },
              { 53048, 10, -4 },
              { 56426, 10, -4 },
              { 82434, 10, -4 },
              { 86935, 10, -4 },
              { 33729, 10, -4 },
              { 443, 10, -2 },
              { 51024, 10, -4 },
              { 25233, 10, -4 },
              { 28626, 10, -4 },
              { 30501, 10, -4 },
              { 37235, 10, -4 },
              { -7258, 10, -4 },
              { -15722, 10, -4 },
              { -29734, 10, -4 },
              { -12496, 10, -4 },
              { -34851, 10, -4 },
              { -10605, 10, -4 },
              { -26276, 10, -4 },
              { -38218, 10, -4 },
              { -19181, 10, -4 },
              { -32961, 10, -4 },
              { -66307, 10, -4 },
              { -7096, 10, -3 },
              { -75239, 10, -4 },
              { -84682, 10, -4 },
              { -88961, 10, -4 },
              { -93682, 10, -4 },
              { 70283, 10, -4 },
              { 76181, 10, -4 },
              { 89866, 10, -4 },
              { 7486, 10, -3 },
              { 87403, 10, -4 },
              { 82613, 10, -4 },
              { 945, 10, -2 },
              { 92037, 10, -4 },
              { 48219, 10, -4 },
              { 57581, 10, -4 },
              { 17941, 10, -4 },
              { 23954, 10, -4 },
              { 33201, 10, -4 },
              { -5927, 10, -4 },
              { 86, 10, -4 },
              { -30247, 10, -4 },
              { -49036, 10, -4 },
              { -15098, 10, -4 },
              { -39629, 10, -4 },
              { -64017, 10, -4 },
              { -71652, 10, -4 },
              { -88359, 10, -4 },
              { -9597, 10, -3 },
              { -104366, 10, -4 }
            },
            y {
              { -10235, 10, -4 },
              { 13829, 10, -4 },
              { -2787, 10, -4 },
              { -4392, 10, -4 },
              { 3453, 10, -4 },
              { 6235, 10, -4 },
              { 498, 10, -4 },
              { 4736, 10, -4 },
              { -8134, 10, -4 },
              { 1562, 10, -3 },
              { -274, 10, -3 },
              { 816, 10, -4 },
              { 6745, 10, -4 },
              { -18862, 10, -4 },
              { 28419, 10, -4 },
              { -4204, 10, -4 },
              { 1965, 10, -3 },
              { -16928, 10, -4 },
              { 3042, 10, -3 },
              { -2972, 10, -4 },
              { -13955, 10, -4 },
              { -11971, 10, -4 },
              { 978, 10, -3 },
              { 936, 10, -4 },
              { -26861, 10, -4 },
              { 11731, 10, -4 },
              { -22951, 10, -4 },
              { -37656, 10, -4 },
              { -35705, 10, -4 },
              { 8755, 10, -4 },
              { 21696, 10, -4 },
              { -1709, 10, -4 },
              { 24199, 10, -4 },
              { 797, 10, -4 },
              { 1375, 10, -3 },
              { -19663, 10, -4 },
              { 218, 10, -2 },
              { 4801, 10, -4 },
              { -3025, 10, -4 },
              { -12509, 10, -4 },
              { 3116, 10, -4 },
              { 8458, 10, -4 },
              { -885, 10, -3 },
              { -28872, 10, -4 },
              { 36965, 10, -4 },
              { 21645, 10, -4 },
              { -25436, 10, -4 },
              { 40397, 10, -4 },
              { 18271, 10, -4 },
              { -28829, 10, -4 },
              { 21715, 10, -4 },
              { -2187, 10, -3 },
              { -47591, 10, -4 },
              { -44118, 10, -4 },
              { 29896, 10, -4 },
              { -11829, 10, -4 },
              { 34285, 10, -4 },
              { -7339, 10, -4 },
              { 15699, 10, -4 }
            },
            z {
              { -4156, 10, -4 },
              { -22, 10, -4 },
              { -4398, 10, -4 },
              { 7153, 10, -4 },
              { 6931, 10, -4 },
              { -466, 10, -3 },
              { -833, 10, -4 },
              { -2048, 10, -4 },
              { -4087, 10, -4 },
              { -8, 10, -4 },
              { 12758, 10, -4 },
              { -11672, 10, -4 },
              { -2127, 10, -4 },
              { -6276, 10, -4 },
              { 1847, 10, -4 },
              { -4242, 10, -4 },
              { -145, 10, -4 },
              { -6319, 10, -4 },
              { 1815, 10, -4 },
              { 7002, 10, -4 },
              { 4836, 10, -4 },
              { 4784, 10, -4 },
              { 9088, 10, -4 },
              { 6901, 10, -4 },
              { 272, 10, -3 },
              { 9038, 10, -4 },
              { 2617, 10, -4 },
              { 583, 10, -4 },
              { 531, 10, -4 },
              { -4634, 10, -4 },
              { -2516, 10, -4 },
              { -6721, 10, -4 },
              { -2483, 10, -4 },
              { -6688, 10, -4 },
              { -4569, 10, -4 },
              { -5352, 10, -4 },
              { 1768, 10, -4 },
              { 15593, 10, -4 },
              { 20684, 10, -4 },
              { 12621, 10, -4 },
              { -21486, 10, -4 },
              { -9542, 10, -4 },
              { -12515, 10, -4 },
              { -7946, 10, -4 },
              { 3367, 10, -4 },
              { -182, 10, -4 },
              { -8027, 10, -4 },
              { 329, 10, -3 },
              { 1079, 10, -3 },
              { 2744, 10, -4 },
              { 10688, 10, -4 },
              { 2555, 10, -4 },
              { -1026, 10, -4 },
              { -1118, 10, -4 },
              { -889, 10, -4 },
              { -8394, 10, -4 },
              { -835, 10, -4 },
              { -8316, 10, -4 },
              { -4545, 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 "0000EF9800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1292461, 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 { 55976, 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 {
                  "10165383 225 18335699417676996637",
                  "10369192 42 18334289835238250125",
                  "10625338 86 16370721522348108541",
                  "10835480 77 18342739662716000464",
                  "11135609 187 18340486652496887307",
                  "12013929 2 18341895178890390866",
                  "12013929 29 17545591264186431629",
                  "12838862 33 18410564072409227627",
                  "13150687 139 18410295787678334455",
                  "13811026 1 18412544335768850497",
                  "14117953 113 18410860953771635828",
                  "15064981 194 18264507228846274377",
                  "15064986 266 18262804102536265927",
                  "15131766 46 14059294183286509302",
                  "15183329 4 18413110545602696688",
                  "15347591 1 18190745438987580072",
                  "15361156 5 17968387856902589084",
                  "15392192 104 14129063612766240497",
                  "16758388 162 18187917353447285698",
                  "18335252 98 9655578512866886469",
                  "19053607 189 17978221987697202624",
                  "20105231 36 10953736682331571448",
                  "20505436 4 17967245395480995691",
                  "20715895 44 18411139138433644811",
                  "21781055 127 17988642931160233723",
                  "21792934 111 18342452648581970504",
                  "21859007 373 18040991791828221637",
                  "23559900 14 18272088331507779834",
                  "23576562 1 18189895495589319853",
                  "24893992 56 18187645829989031585",
                  "249057 3 18410576201359870132",
                  "2851757 15 18410856586016482223",
                  "335352 9 18410577292440020492",
                  "354706 109 18198608003825790506",
                  "3633792 109 18342460301052947593",
                  "4073 2 18115312314530961762",
                  "4098825 35 18341889714979970535",
                  "4874694 18 18272367573386819990",
                  "6009941 240 17894355496830938843",
                  "6081469 158 18186237312417752820",
                  "99344 41 18411417306623661023"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 6904, 10, -1 },
                  { 2869, 10, -2 },
                  { 337, 10, -2 },
                  { 9, 10, -1 },
                  { 1571, 10, -2 },
                  { 153, 10, -2 },
                  { 5, 10, -2 },
                  { -1487, 10, -2 },
                  { -608, 10, -2 },
                  { 2, 10, 0 },
                  { 9, 10, -2 },
                  { -33, 10, -2 },
                  { 1, 10, -2 },
                  { 98, 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 { 1559159, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3592, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              12,
              6,
              14,
              15,
              11,
              5,
              2,
              13,
              4,
              3,
              10,
              8,
              9,
              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 {
          "47",
          "1 -0.87",
          "10 0.1",
          "14 -0.15",
          "15 -0.15",
          "16 0.18",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.87",
          "20 0.18",
          "23 -0.15",
          "24 0.18",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.18",
          "30 0.18",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 0.4",
          "37 0.4",
          "4 -0.18",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.18",
          "50 0.15",
          "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 -0.18",
          "7 0.74",
          "9 0.1"
        }
      },
      {
        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 { 46, 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 cation",
          "1 1 donor",
          "1 2 cation",
          "1 2 donor",
          "3 7 11 12 hydrophobe",
          "6 1 2 7 8 9 10 rings",
          "6 20 21 22 23 24 26 rings",
          "6 21 22 25 27 28 29 rings",
          "6 30 31 32 33 34 35 rings",
          "6 8 10 13 15 17 19 rings",
          "6 8 9 13 14 16 18 rings"
        }
      }
    },
    count {
      heavy-atom 35,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}