PC-Compounds ::= {
  {
    id {
      id cid 70292085
    },
    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,
        64,
        65,
        66,
        67,
        68,
        69
      },
      element {
        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,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        28,
        28,
        29,
        29,
        30,
        31,
        31,
        31,
        32,
        32,
        32
      },
      aid2 {
        25,
        31,
        27,
        32,
        11,
        14,
        15,
        15,
        26,
        20,
        26,
        7,
        8,
        33,
        34,
        9,
        35,
        36,
        10,
        37,
        38,
        11,
        39,
        40,
        12,
        41,
        42,
        43,
        44,
        13,
        45,
        46,
        16,
        47,
        48,
        18,
        49,
        50,
        17,
        19,
        51,
        52,
        20,
        21,
        22,
        23,
        53,
        54,
        55,
        24,
        25,
        56,
        28,
        57,
        29,
        58,
        27,
        59,
        27,
        60,
        30,
        61,
        30,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69
        },
        conformers {
          {
            x {
              { -4795, 10, -4 },
              { -179, 10, -4 },
              { -5561, 10, -4 },
              { -1829, 10, -4 },
              { 124, 10, -3 },
              { 28772, 10, -4 },
              { 17242, 10, -4 },
              { 39498, 10, -4 },
              { 9308, 10, -4 },
              { 50978, 10, -4 },
              { 3452, 10, -4 },
              { 46988, 10, -4 },
              { 40695, 10, -4 },
              { -17364, 10, -4 },
              { -3259, 10, -4 },
              { 37747, 10, -4 },
              { -2572, 10, -4 },
              { -29483, 10, -4 },
              { 31193, 10, -4 },
              { -234, 10, -4 },
              { -41, 10, -2 },
              { -37456, 10, -4 },
              { -32751, 10, -4 },
              { 518, 10, -4 },
              { -3301, 10, -4 },
              { 363, 10, -4 },
              { -991, 10, -4 },
              { -487, 10, -2 },
              { -43994, 10, -4 },
              { -51969, 10, -4 },
              { -7135, 10, -4 },
              { -12319, 10, -4 },
              { 33465, 10, -4 },
              { 24899, 10, -4 },
              { 21279, 10, -4 },
              { 10596, 10, -4 },
              { 43671, 10, -4 },
              { 35141, 10, -4 },
              { 15764, 10, -4 },
              { 1596, 10, -4 },
              { 58342, 10, -4 },
              { 56103, 10, -4 },
              { -199, 10, -3 },
              { 11565, 10, -4 },
              { 56056, 10, -4 },
              { 40252, 10, -4 },
              { 47476, 10, -4 },
              { 31388, 10, -4 },
              { -1913, 10, -3 },
              { -1619, 10, -3 },
              { 47009, 10, -4 },
              { 31076, 10, -4 },
              { 22196, 10, -4 },
              { 28422, 10, -4 },
              { 38044, 10, -4 },
              { -659, 10, -3 },
              { -35031, 10, -4 },
              { -26624, 10, -4 },
              { 233, 10, -3 },
              { 156, 10, -3 },
              { -54907, 10, -4 },
              { -46536, 10, -4 },
              { -6072, 10, -3 },
              { -7609, 10, -4 },
              { -16838, 10, -4 },
              { 1047, 10, -4 },
              { -19528, 10, -4 },
              { -16601, 10, -4 },
              { -10051, 10, -4 }
            },
            y {
              { -2867, 10, -3 },
              { -45536, 10, -4 },
              { 18034, 10, -4 },
              { 14307, 10, -4 },
              { -8072, 10, -4 },
              { 2748, 10, -3 },
              { 3706, 10, -3 },
              { 27107, 10, -4 },
              { 33038, 10, -4 },
              { 17441, 10, -4 },
              { 18974, 10, -4 },
              { 279, 10, -3 },
              { -3574, 10, -4 },
              { 26694, 10, -4 },
              { 9025, 10, -4 },
              { -18405, 10, -4 },
              { -4608, 10, -4 },
              { 19233, 10, -4 },
              { -24718, 10, -4 },
              { -13014, 10, -4 },
              { -9887, 10, -4 },
              { 12235, 10, -4 },
              { 1931, 10, -3 },
              { -26723, 10, -4 },
              { -23625, 10, -4 },
              { 5318, 10, -4 },
              { -3205, 10, -3 },
              { 5315, 10, -4 },
              { 1239, 10, -3 },
              { 5392, 10, -4 },
              { -19313, 10, -4 },
              { -52947, 10, -4 },
              { 30841, 10, -4 },
              { 17482, 10, -4 },
              { 47146, 10, -4 },
              { 37741, 10, -4 },
              { 37172, 10, -4 },
              { 24331, 10, -4 },
              { 33483, 10, -4 },
              { 40575, 10, -4 },
              { 18053, 10, -4 },
              { 2089, 10, -3 },
              { 16956, 10, -4 },
              { 11649, 10, -4 },
              { -2816, 10, -4 },
              { 1779, 10, -4 },
              { -2461, 10, -4 },
              { 1574, 10, -4 },
              { 30514, 10, -4 },
              { 35681, 10, -4 },
              { -23781, 10, -4 },
              { -19539, 10, -4 },
              { -19258, 10, -4 },
              { -35093, 10, -4 },
              { -24692, 10, -4 },
              { -3276, 10, -4 },
              { 12098, 10, -4 },
              { 2472, 10, -3 },
              { -33474, 10, -4 },
              { 9236, 10, -4 },
              { -136, 10, -4 },
              { 12445, 10, -4 },
              { 1, 10, -4 },
              { -25029, 10, -4 },
              { -14361, 10, -4 },
              { -1213, 10, -3 },
              { -49632, 10, -4 },
              { -51884, 10, -4 },
              { -63502, 10, -4 }
            },
            z {
              { 18057, 10, -4 },
              { -3547, 10, -4 },
              { -1718, 10, -4 },
              { -24516, 10, -4 },
              { -32907, 10, -4 },
              { -5085, 10, -4 },
              { -1902, 10, -4 },
              { 5828, 10, -4 },
              { 1058, 10, -3 },
              { 2716, 10, -4 },
              { 9511, 10, -4 },
              { 701, 10, -4 },
              { 1311, 10, -3 },
              { -1974, 10, -4 },
              { -12215, 10, -4 },
              { 10832, 10, -4 },
              { -9485, 10, -4 },
              { 2877, 10, -4 },
              { 23012, 10, -4 },
              { -20491, 10, -4 },
              { 3453, 10, -4 },
              { -6179, 10, -4 },
              { 16436, 10, -4 },
              { -18153, 10, -4 },
              { 5501, 10, -4 },
              { -34246, 10, -4 },
              { -5316, 10, -4 },
              { -1677, 10, -4 },
              { 20941, 10, -4 },
              { 11884, 10, -4 },
              { 28572, 10, -4 },
              { -4601, 10, -4 },
              { -14421, 10, -4 },
              { -7159, 10, -4 },
              { -374, 10, -4 },
              { -10588, 10, -4 },
              { 7102, 10, -4 },
              { 15471, 10, -4 },
              { 19425, 10, -4 },
              { 1243, 10, -3 },
              { 10825, 10, -4 },
              { -6352, 10, -4 },
              { 1882, 10, -3 },
              { 9095, 10, -4 },
              { -1912, 10, -4 },
              { -7878, 10, -4 },
              { 21656, 10, -4 },
              { 15685, 10, -4 },
              { -12118, 10, -4 },
              { 4149, 10, -4 },
              { 8501, 10, -4 },
              { 2206, 10, -4 },
              { 25893, 10, -4 },
              { 20907, 10, -4 },
              { 31551, 10, -4 },
              { 11601, 10, -4 },
              { -16772, 10, -4 },
              { 23597, 10, -4 },
              { -26503, 10, -4 },
              { -44272, 10, -4 },
              { -8728, 10, -4 },
              { 31499, 10, -4 },
              { 15391, 10, -4 },
              { 379, 10, -2 },
              { 274, 10, -2 },
              { 29687, 10, -4 },
              { 2939, 10, -4 },
              { -14619, 10, -4 },
              { -2869, 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 "043092750000000B"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1074525, 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 { 40775, 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 {
                  "10764073 3 17824257103337536817",
                  "11112662 9 18341899579807569122",
                  "11115154 58 16622311944682889671",
                  "12156800 1 17390548342486843450",
                  "12788726 201 17700115892547215895",
                  "13947930 73 17530965757337231762",
                  "14251757 17 13542454375936736673",
                  "15264996 19 17977681014752817605",
                  "17974551 9 18118129301374584432",
                  "19319366 153 18113624487120431048",
                  "19930381 70 18122621661330633514",
                  "23419403 2 17605257507083494269",
                  "3383291 50 18342461388154725830",
                  "3493558 16 18268704086046576527",
                  "35225 105 18048021158927906193",
                  "392239 28 18120376454007002531",
                  "469060 322 17547521017743299863"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 63186, 10, -2 },
                  { 796, 10, -2 },
                  { 575, 10, -2 },
                  { 275, 10, -2 },
                  { 35, 10, -2 },
                  { 544, 10, -2 },
                  { 128, 10, -2 },
                  { -553, 10, -2 },
                  { -471, 10, -2 },
                  { 119, 10, -2 },
                  { -41, 10, -2 },
                  { -42, 10, -2 },
                  { 107, 10, -2 },
                  { -126, 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 { 1314145, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3584, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              11,
              86,
              170,
              147,
              89,
              127,
              173,
              135,
              176,
              12,
              68,
              75,
              118,
              96,
              88,
              104,
              134,
              164,
              62,
              126,
              46,
              31,
              141,
              162,
              66,
              106,
              91,
              61,
              165,
              19,
              108,
              117,
              145,
              37,
              129,
              95,
              84,
              55,
              143,
              98,
              136,
              64,
              180,
              154,
              121,
              90,
              56,
              177,
              156,
              166,
              130,
              101,
              111,
              184,
              183,
              153,
              27,
              71,
              103,
              160,
              10,
              48,
              155,
              171,
              119,
              167,
              142,
              114,
              102,
              172,
              189,
              3,
              73,
              122,
              115,
              4,
              97,
              105,
              120,
              149,
              58,
              137,
              23,
              45,
              128,
              123,
              125,
              5,
              152,
              79,
              78,
              148,
              1,
              39,
              131,
              178,
              25,
              57,
              74,
              113,
              190,
              179,
              182,
              99,
              146,
              81,
              133,
              44,
              181,
              158,
              30,
              38,
              77,
              2,
              174,
              175,
              35,
              161,
              59,
              40,
              116,
              70,
              186,
              76,
              9,
              24,
              185,
              54,
              51,
              151,
              94,
              28,
              65,
              53,
              109,
              41,
              17,
              36,
              47,
              43,
              93,
              124,
              29,
              150,
              168,
              13,
              14,
              82,
              67,
              144,
              42,
              7,
              83,
              92,
              50,
              87,
              157,
              15,
              26,
              107,
              85,
              169,
              110,
              140,
              72,
              18,
              100,
              8,
              6,
              60,
              32,
              80,
              138,
              33,
              188,
              159,
              132,
              49,
              22,
              20,
              34,
              52,
              139,
              63,
              69,
              112,
              16,
              21,
              187,
              163
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "30",
          "1 -0.36",
          "11 0.37",
          "14 0.51",
          "15 0.41",
          "18 -0.14",
          "2 -0.36",
          "20 0.31",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 0.08",
          "26 0.47",
          "27 0.08",
          "28 -0.15",
          "29 -0.15",
          "3 -0.84",
          "30 -0.15",
          "31 0.28",
          "32 0.28",
          "4 -0.62",
          "5 -0.62",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "60 0.15",
          "61 0.15",
          "62 0.15",
          "63 0.15"
        }
      },
      {
        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 { 14, 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 19 hydrophobe",
          "1 2 acceptor",
          "3 3 4 15 cation",
          "3 4 5 26 cation",
          "6 17 20 21 24 25 27 rings",
          "6 18 22 23 28 29 30 rings",
          "6 4 5 15 17 20 26 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      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 1
    }
  }
}