PC-Compounds ::= {
  {
    id {
      id cid 3265254
    },
    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
      },
      element {
        o,
        o,
        o,
        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,
        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,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        15,
        15,
        16,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        27,
        27,
        28,
        28,
        29
      },
      aid2 {
        14,
        26,
        29,
        17,
        7,
        14,
        34,
        13,
        17,
        40,
        7,
        8,
        30,
        31,
        32,
        33,
        18,
        19,
        11,
        12,
        20,
        12,
        15,
        17,
        16,
        21,
        35,
        14,
        22,
        16,
        36,
        37,
        23,
        38,
        24,
        39,
        41,
        42,
        43,
        44,
        45,
        46,
        26,
        47,
        25,
        48,
        25,
        49,
        50,
        27,
        28,
        51,
        29,
        52,
        53
      },
      order {
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 13,
        ltop 5,
        lbottom 14,
        right 22,
        rtop 26,
        rbottom 47,
        parity any,
        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
        },
        conformers {
          {
            x {
              { 21443, 10, -4 },
              { 43764, 10, -4 },
              { -6057, 10, -4 },
              { 20875, 10, -4 },
              { 1963, 10, -4 },
              { 19131, 10, -4 },
              { 24935, 10, -4 },
              { 4044, 10, -4 },
              { -44992, 10, -4 },
              { -21904, 10, -4 },
              { -47793, 10, -4 },
              { -31898, 10, -4 },
              { 15325, 10, -4 },
              { 19453, 10, -4 },
              { -24406, 10, -4 },
              { -375, 10, -2 },
              { -7947, 10, -4 },
              { -2975, 10, -4 },
              { -2535, 10, -4 },
              { -55842, 10, -4 },
              { -61732, 10, -4 },
              { 25158, 10, -4 },
              { -16921, 10, -4 },
              { -16481, 10, -4 },
              { -23674, 10, -4 },
              { 39089, 10, -4 },
              { 49181, 10, -4 },
              { 61062, 10, -4 },
              { 57234, 10, -4 },
              { 22642, 10, -4 },
              { 23019, 10, -4 },
              { 22023, 10, -4 },
              { 35877, 10, -4 },
              { 19826, 10, -4 },
              { -29692, 10, -4 },
              { -16775, 10, -4 },
              { -39526, 10, -4 },
              { 2164, 10, -4 },
              { 2978, 10, -4 },
              { -413, 10, -4 },
              { -63385, 10, -4 },
              { -60611, 10, -4 },
              { -51983, 10, -4 },
              { -68305, 10, -4 },
              { -62196, 10, -4 },
              { -65628, 10, -4 },
              { 22495, 10, -4 },
              { -22522, 10, -4 },
              { -21741, 10, -4 },
              { -34533, 10, -4 },
              { 48286, 10, -4 },
              { 71152, 10, -4 },
              { 62588, 10, -4 }
            },
            y {
              { -97, 10, -3 },
              { -11497, 10, -4 },
              { 2561, 10, -4 },
              { 963, 10, -3 },
              { -16431, 10, -4 },
              { 34018, 10, -4 },
              { 22665, 10, -4 },
              { 34311, 10, -4 },
              { -12462, 10, -4 },
              { -12385, 10, -4 },
              { -20528, 10, -4 },
              { -8346, 10, -4 },
              { -13848, 10, -4 },
              { -124, 10, -3 },
              { -20357, 10, -4 },
              { -24476, 10, -4 },
              { -8018, 10, -4 },
              { 27192, 10, -4 },
              { 41697, 10, -4 },
              { -8123, 10, -4 },
              { -25065, 10, -4 },
              { -21823, 10, -4 },
              { 27466, 10, -4 },
              { 41968, 10, -4 },
              { 34852, 10, -4 },
              { -1898, 10, -3 },
              { -23146, 10, -4 },
              { -17834, 10, -4 },
              { -10831, 10, -4 },
              { 33161, 10, -4 },
              { 43606, 10, -4 },
              { 23764, 10, -4 },
              { 22946, 10, -4 },
              { 8268, 10, -4 },
              { -2107, 10, -4 },
              { -23337, 10, -4 },
              { -3069, 10, -3 },
              { 21425, 10, -4 },
              { 4725, 10, -3 },
              { -25226, 10, -4 },
              { -2257, 10, -4 },
              { -16799, 10, -4 },
              { -1812, 10, -4 },
              { -16479, 10, -4 },
              { -31331, 10, -4 },
              { -31037, 10, -4 },
              { -30828, 10, -4 },
              { 21912, 10, -4 },
              { 4771, 10, -3 },
              { 35049, 10, -4 },
              { -2923, 10, -3 },
              { -18965, 10, -4 },
              { -5119, 10, -4 }
            },
            z {
              { 19399, 10, -4 },
              { 7387, 10, -4 },
              { 9657, 10, -4 },
              { -1183, 10, -4 },
              { -1101, 10, -4 },
              { -4844, 10, -4 },
              { 3552, 10, -4 },
              { -4721, 10, -4 },
              { 7177, 10, -4 },
              { 1057, 10, -4 },
              { -3853, 10, -4 },
              { 9661, 10, -4 },
              { 273, 10, -4 },
              { 7272, 10, -4 },
              { -9917, 10, -4 },
              { -12399, 10, -4 },
              { 3704, 10, -4 },
              { -14324, 10, -4 },
              { 4992, 10, -4 },
              { 16478, 10, -4 },
              { -6715, 10, -4 },
              { -4284, 10, -4 },
              { -1421, 10, -3 },
              { 5107, 10, -4 },
              { -4495, 10, -4 },
              { -2841, 10, -4 },
              { -11054, 10, -4 },
              { -5491, 10, -4 },
              { 5712, 10, -4 },
              { -15214, 10, -4 },
              { -1187, 10, -4 },
              { 14061, 10, -4 },
              { 3113, 10, -4 },
              { -11198, 10, -4 },
              { 1828, 10, -3 },
              { -17027, 10, -4 },
              { -21083, 10, -4 },
              { -2196, 10, -3 },
              { 12525, 10, -4 },
              { -5585, 10, -4 },
              { 11135, 10, -4 },
              { 21152, 10, -4 },
              { 24561, 10, -4 },
              { -8429, 10, -4 },
              { -1569, 10, -3 },
              { 1593, 10, -4 },
              { -9777, 10, -4 },
              { -21676, 10, -4 },
              { 1268, 10, -3 },
              { -4397, 10, -4 },
              { -19946, 10, -4 },
              { -9184, 10, -4 },
              { 13154, 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 "0031D2E600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 778668, 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 { 40604, 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 {
                  "10411042 1 18410854373644244070",
                  "11421498 54 18041280963502709098",
                  "12156800 1 17907051428610719333",
                  "12166972 35 18200593721915159619",
                  "12293681 4 18187097147490070154",
                  "12422481 6 18202287991612258987",
                  "12788726 201 18187922824703364587",
                  "13009979 54 18059024972498616947",
                  "13590594 115 18410299094375475315",
                  "14114206 34 17240766133953254193",
                  "14117953 113 18342459193542073117",
                  "14713325 29 18194686955833719686",
                  "15021287 119 18340781403001466283",
                  "15081414 286 18263925616901574189",
                  "15420108 30 17116047744384020600",
                  "1813 80 18410290332642626547",
                  "20101258 96 18336560338664110579",
                  "20775530 9 18334010588479569281",
                  "21033650 10 18047499758752292662",
                  "21641784 216 18041860428026604012",
                  "23559900 14 18266735977602760907",
                  "244849 19 17487589989330203976",
                  "24771293 8 18200870794739899786",
                  "283562 15 18262518087536484986",
                  "4015057 19 18192150610833226355",
                  "4144715 1 18115873082989227707",
                  "469060 322 16806462304940205285",
                  "474 4 17977664539600960035",
                  "513532 50 17986124125993338356",
                  "5969126 39 18410571756712576510",
                  "6700243 42 17843714113196280998",
                  "70251023 43 18408884053033717290",
                  "7237137 82 18263090933468498676"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 56924, 10, -2 },
                  { 1187, 10, -2 },
                  { 566, 10, -2 },
                  { 129, 10, -2 },
                  { 141, 10, -2 },
                  { 793, 10, -2 },
                  { 9, 10, -2 },
                  { -1486, 10, -2 },
                  { 34, 10, -2 },
                  { -146, 10, -2 },
                  { -138, 10, -2 },
                  { -62, 10, -2 },
                  { 1, 10, -2 },
                  { 1, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 123007, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3115, 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 "2012.02.08"
            },
            value ivec {
              1,
              166,
              110,
              16,
              120,
              81,
              109,
              156,
              101,
              97,
              114,
              155,
              145,
              27,
              167,
              85,
              64,
              112,
              21,
              94,
              142,
              137,
              153,
              38,
              80,
              29,
              60,
              118,
              115,
              65,
              90,
              71,
              75,
              12,
              44,
              3,
              140,
              78,
              157,
              26,
              72,
              46,
              62,
              152,
              165,
              150,
              147,
              96,
              103,
              42,
              40,
              141,
              108,
              56,
              54,
              146,
              161,
              31,
              9,
              143,
              4,
              24,
              95,
              127,
              23,
              84,
              86,
              57,
              144,
              89,
              100,
              116,
              154,
              117,
              41,
              124,
              121,
              45,
              68,
              5,
              87,
              69,
              33,
              82,
              47,
              88,
              15,
              70,
              113,
              107,
              7,
              19,
              123,
              130,
              160,
              163,
              104,
              35,
              102,
              8,
              92,
              93,
              168,
              30,
              111,
              83,
              122,
              6,
              131,
              20,
              126,
              14,
              105,
              139,
              37,
              59,
              53,
              39,
              133,
              66,
              61,
              79,
              77,
              32,
              149,
              25,
              49,
              159,
              11,
              63,
              67,
              98,
              119,
              99,
              129,
              58,
              135,
              36,
              73,
              51,
              106,
              148,
              43,
              138,
              134,
              52,
              18,
              128,
              151,
              132,
              28,
              22,
              158,
              91,
              136,
              13,
              17,
              74,
              164,
              162,
              34,
              55,
              10,
              50,
              125,
              48,
              76,
              2
            }
          }
        }
      }
    },
    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 -0.57",
          "10 0.09",
          "11 -0.14",
          "12 -0.15",
          "13 0.12",
          "14 0.62",
          "15 -0.15",
          "16 -0.15",
          "17 0.54",
          "18 -0.15",
          "19 -0.15",
          "2 -0.28",
          "20 0.14",
          "21 0.14",
          "22 -0.11",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 0.09",
          "27 -0.15",
          "28 -0.15",
          "29 -0.01",
          "3 -0.57",
          "34 0.37",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.73",
          "40 0.37",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.54",
          "50 0.15",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "6 0.14",
          "7 0.3",
          "8 -0.14",
          "9 -0.14"
        }
      },
      {
        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 { 9, 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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 donor",
          "5 2 26 27 28 29 rings",
          "6 8 18 19 23 24 25 rings",
          "6 9 10 11 12 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}