PC-Compounds ::= {
  {
    id {
      id cid 69718031
    },
    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
      },
      element {
        s,
        s,
        f,
        f,
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        19,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        29
      },
      aid2 {
        13,
        15,
        14,
        20,
        28,
        30,
        9,
        11,
        23,
        51,
        23,
        18,
        20,
        10,
        23,
        31,
        21,
        32,
        33,
        12,
        17,
        16,
        22,
        16,
        19,
        15,
        18,
        34,
        35,
        36,
        19,
        37,
        25,
        38,
        24,
        39,
        40,
        41,
        42,
        43,
        44,
        26,
        27,
        45,
        46,
        47,
        28,
        48,
        29,
        49,
        30,
        30,
        50
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 5,
        top 10,
        bottom 23,
        below 31,
        parity any,
        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
        },
        conformers {
          {
            x {
              { -11951, 10, -4 },
              { 11083, 10, -4 },
              { 57543, 10, -4 },
              { 42444, 10, -4 },
              { -36513, 10, -4 },
              { -1819, 10, -3 },
              { -26964, 10, -4 },
              { 27737, 10, -4 },
              { -3021, 10, -3 },
              { -4003, 10, -3 },
              { -3083, 10, -3 },
              { -26174, 10, -4 },
              { -19303, 10, -4 },
              { 11341, 10, -4 },
              { 2094, 10, -4 },
              { -20409, 10, -4 },
              { -29724, 10, -4 },
              { 20784, 10, -4 },
              { -23962, 10, -4 },
              { 23454, 10, -4 },
              { -52475, 10, -4 },
              { -27275, 10, -4 },
              { -25231, 10, -4 },
              { 28372, 10, -4 },
              { 24017, 10, -4 },
              { 40828, 10, -4 },
              { 20668, 10, -4 },
              { 4558, 10, -3 },
              { 2542, 10, -3 },
              { 37876, 10, -4 },
              { -21284, 10, -4 },
              { -35032, 10, -4 },
              { -43303, 10, -4 },
              { 761, 10, -3 },
              { -1611, 10, -4 },
              { -16755, 10, -4 },
              { -33395, 10, -4 },
              { -23305, 10, -4 },
              { -59186, 10, -4 },
              { -49928, 10, -4 },
              { -57983, 10, -4 },
              { -37125, 10, -4 },
              { -19549, 10, -4 },
              { -26037, 10, -4 },
              { 15909, 10, -4 },
              { 33158, 10, -4 },
              { 25598, 10, -4 },
              { 47031, 10, -4 },
              { 10784, 10, -4 },
              { 19401, 10, -4 },
              { -14771, 10, -4 }
            },
            y {
              { 44956, 10, -4 },
              { 15199, 10, -4 },
              { -21438, 10, -4 },
              { -41446, 10, -4 },
              { -8968, 10, -4 },
              { -39542, 10, -4 },
              { -29545, 10, -4 },
              { 20511, 10, -4 },
              { -19453, 10, -4 },
              { -25212, 10, -4 },
              { 3482, 10, -4 },
              { 1007, 10, -3 },
              { 28786, 10, -4 },
              { 31184, 10, -4 },
              { 41643, 10, -4 },
              { 22721, 10, -4 },
              { 9547, 10, -4 },
              { 32106, 10, -4 },
              { 222, 10, -2 },
              { 10948, 10, -4 },
              { -31411, 10, -4 },
              { 3722, 10, -4 },
              { -29836, 10, -4 },
              { -2627, 10, -4 },
              { 44225, 10, -4 },
              { -5534, 10, -4 },
              { -12835, 10, -4 },
              { -18648, 10, -4 },
              { -25949, 10, -4 },
              { -28856, 10, -4 },
              { -1579, 10, -3 },
              { -3282, 10, -3 },
              { -1726, 10, -3 },
              { 51019, 10, -4 },
              { 38854, 10, -4 },
              { 27819, 10, -4 },
              { 463, 10, -3 },
              { 26774, 10, -4 },
              { -35053, 10, -4 },
              { -39907, 10, -4 },
              { -24092, 10, -4 },
              { -86, 10, -3 },
              { -3938, 10, -4 },
              { 11067, 10, -4 },
              { 46593, 10, -4 },
              { 42804, 10, -4 },
              { 52833, 10, -4 },
              { 2253, 10, -4 },
              { -11306, 10, -4 },
              { -33916, 10, -4 },
              { -46274, 10, -4 }
            },
            z {
              { -1902, 10, -4 },
              { -13533, 10, -4 },
              { 8482, 10, -4 },
              { -2434, 10, -4 },
              { 2747, 10, -4 },
              { -965, 10, -4 },
              { 17486, 10, -4 },
              { 5511, 10, -4 },
              { -444, 10, -3 },
              { -14657, 10, -4 },
              { 1815, 10, -4 },
              { 13195, 10, -4 },
              { -449, 10, -4 },
              { -7323, 10, -4 },
              { -12911, 10, -4 },
              { 12063, 10, -4 },
              { -10696, 10, -4 },
              { 2686, 10, -4 },
              { -11827, 10, -4 },
              { -2424, 10, -4 },
              { -8401, 10, -4 },
              { 26666, 10, -4 },
              { 5385, 10, -4 },
              { -2424, 10, -4 },
              { 10488, 10, -4 },
              { 314, 10, -3 },
              { -7991, 10, -4 },
              { 3139, 10, -4 },
              { -7995, 10, -4 },
              { -2429, 10, -4 },
              { -971, 10, -3 },
              { -20767, 10, -4 },
              { -21454, 10, -4 },
              { -14213, 10, -4 },
              { -22836, 10, -4 },
              { 20952, 10, -4 },
              { -19655, 10, -4 },
              { -21668, 10, -4 },
              { -16249, 10, -4 },
              { -1993, 10, -4 },
              { -2413, 10, -4 },
              { 28051, 10, -4 },
              { 27851, 10, -4 },
              { 34698, 10, -4 },
              { 17446, 10, -4 },
              { 16344, 10, -4 },
              { 3915, 10, -4 },
              { 7511, 10, -4 },
              { -1222, 10, -3 },
              { -12268, 10, -4 },
              { 5296, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0427D00F00000005"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 671551, 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 { 45736, 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 {
                  "10483366 6 18120635956823051229",
                  "107951 10 16667136452409018241",
                  "11014199 57 18411420604899925702",
                  "12156800 1 16043860749920678637",
                  "12633257 1 18271260325884107745",
                  "13122387 1 18049165466695320847",
                  "13560911 43 18336253652208903618",
                  "1361 2 17763176239107107301",
                  "14251757 5 18049747130322554246",
                  "14659021 117 18263067830644526752",
                  "14844126 61 18046624499871699360",
                  "19311894 1 18051411764556257715",
                  "19315092 285 17487609951984858323",
                  "20764821 26 18335991903968854278",
                  "20775438 99 17835755938244660045",
                  "20775530 9 18337116755834968369",
                  "21133410 52 17982436398939097862",
                  "22440779 20 15478207098044819172",
                  "23559900 14 18339349877004701301",
                  "3383291 50 17979068289485155785",
                  "392239 28 17053589938617162601",
                  "463206 1 18263086668207361753",
                  "5265222 85 17614862712210917908",
                  "56633871 153 18340495474021810787"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 58795, 10, -2 },
                  { 942, 10, -2 },
                  { 722, 10, -2 },
                  { 153, 10, -2 },
                  { 194, 10, -2 },
                  { 144, 10, -2 },
                  { 6, 10, -1 },
                  { -1126, 10, -2 },
                  { 49, 10, -2 },
                  { 203, 10, -2 },
                  { -58, 10, -2 },
                  { -132, 10, -2 },
                  { 34, 10, -2 },
                  { -34, 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 { 1232452, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3382, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              5,
              190,
              174,
              90,
              21,
              150,
              41,
              185,
              43,
              165,
              60,
              29,
              171,
              39,
              224,
              184,
              97,
              123,
              116,
              76,
              87,
              206,
              131,
              95,
              63,
              78,
              199,
              44,
              113,
              161,
              34,
              197,
              191,
              14,
              142,
              138,
              84,
              130,
              85,
              89,
              209,
              192,
              121,
              75,
              140,
              178,
              204,
              132,
              120,
              135,
              203,
              149,
              111,
              58,
              94,
              40,
              156,
              73,
              45,
              27,
              19,
              24,
              157,
              188,
              23,
              115,
              7,
              69,
              145,
              108,
              2,
              215,
              67,
              100,
              57,
              51,
              1,
              146,
              127,
              86,
              122,
              152,
              129,
              193,
              110,
              151,
              172,
              53,
              202,
              46,
              148,
              38,
              134,
              168,
              143,
              71,
              189,
              36,
              47,
              211,
              66,
              31,
              133,
              81,
              30,
              8,
              17,
              114,
              125,
              6,
              65,
              128,
              225,
              35,
              15,
              50,
              194,
              175,
              49,
              56,
              159,
              205,
              42,
              112,
              37,
              198,
              26,
              137,
              13,
              107,
              18,
              170,
              12,
              79,
              186,
              141,
              144,
              124,
              139,
              103,
              32,
              3,
              104,
              33,
              64,
              183,
              181,
              91,
              207,
              158,
              92,
              62,
              98,
              166,
              74,
              154,
              102,
              176,
              117,
              96,
              106,
              136,
              54,
              99,
              61,
              77,
              173,
              68,
              10,
              80,
              196,
              195,
              222,
              126,
              82,
              28,
              93,
              25,
              59,
              83,
              55,
              147,
              155,
              11,
              214,
              16,
              169,
              180,
              4,
              160,
              221,
              105,
              119,
              164,
              48,
              219,
              167,
              9,
              210,
              70,
              163,
              153,
              200,
              213,
              20,
              101,
              212,
              217,
              72,
              220,
              162,
              223,
              52,
              187,
              109,
              179,
              201,
              118,
              216,
              182,
              22,
              88,
              177,
              208,
              218
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "35",
          "1 -0.33",
          "11 0.08",
          "12 -0.14",
          "13 0.1",
          "14 -0.14",
          "15 0.41",
          "16 -0.15",
          "17 -0.15",
          "18 0.05",
          "19 -0.15",
          "2 -0.08",
          "20 0.33",
          "22 0.14",
          "23 0.66",
          "24 0.05",
          "25 0.18",
          "26 -0.15",
          "27 -0.15",
          "28 0.19",
          "29 -0.15",
          "3 -0.19",
          "30 0.19",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "4 -0.19",
          "48 0.15",
          "49 0.15",
          "5 -0.36",
          "50 0.15",
          "51 0.5",
          "6 -0.65",
          "7 -0.57",
          "8 -0.57",
          "9 0.34"
        }
      },
      {
        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 { 8, 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 {
          "9",
          "1 21 hydrophobe",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "3 6 7 23 anion",
          "5 2 8 14 18 20 rings",
          "6 11 12 13 16 17 19 rings",
          "6 24 26 27 28 29 30 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}