PC-Compounds ::= {
  {
    id {
      id cid 66878733
    },
    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
      },
      element {
        s,
        n,
        n,
        n,
        n,
        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,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        10,
        10,
        10,
        10,
        11,
        11,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        21
      },
      aid2 {
        5,
        9,
        6,
        8,
        9,
        7,
        14,
        28,
        9,
        12,
        12,
        7,
        22,
        23,
        24,
        25,
        13,
        26,
        27,
        11,
        12,
        29,
        30,
        15,
        16,
        31,
        32,
        33,
        17,
        34,
        35,
        18,
        19,
        20,
        36,
        37,
        38,
        39,
        21,
        40,
        41,
        42,
        43,
        21,
        44,
        45
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -9276, 10, -4 },
              { -25477, 10, -4 },
              { -28141, 10, -4 },
              { -2603, 10, -4 },
              { 6733, 10, -4 },
              { -28963, 10, -4 },
              { -24701, 10, -4 },
              { -36539, 10, -4 },
              { -12978, 10, -4 },
              { 21595, 10, -4 },
              { 26779, 10, -4 },
              { 813, 10, -3 },
              { -4385, 10, -3 },
              { -2385, 10, -3 },
              { 34744, 10, -4 },
              { 23547, 10, -4 },
              { -27489, 10, -4 },
              { 39477, 10, -4 },
              { 38338, 10, -4 },
              { 2828, 10, -3 },
              { 36245, 10, -4 },
              { -39749, 10, -4 },
              { -24036, 10, -4 },
              { -29696, 10, -4 },
              { -13895, 10, -4 },
              { -43707, 10, -4 },
              { -33211, 10, -4 },
              { -2376, 10, -3 },
              { 28877, 10, -4 },
              { 20459, 10, -4 },
              { -52211, 10, -4 },
              { -47874, 10, -4 },
              { -3727, 10, -3 },
              { -12997, 10, -4 },
              { -2864, 10, -3 },
              { 17334, 10, -4 },
              { -38311, 10, -4 },
              { -22624, 10, -4 },
              { -24271, 10, -4 },
              { 45697, 10, -4 },
              { 44569, 10, -4 },
              { 29378, 10, -4 },
              { 44079, 10, -4 },
              { 25755, 10, -4 },
              { 39927, 10, -4 }
            },
            y {
              { 31258, 10, -4 },
              { 108, 10, -2 },
              { -26445, 10, -4 },
              { 10414, 10, -4 },
              { 30618, 10, -4 },
              { -227, 10, -3 },
              { -13471, 10, -4 },
              { 17856, 10, -4 },
              { 16003, 10, -4 },
              { 15232, 10, -4 },
              { 2099, 10, -4 },
              { 19034, 10, -4 },
              { 27112, 10, -4 },
              { -37259, 10, -4 },
              { 1314, 10, -4 },
              { -949, 10, -3 },
              { -50812, 10, -4 },
              { -1106, 10, -3 },
              { 13582, 10, -4 },
              { -21864, 10, -4 },
              { -22649, 10, -4 },
              { -2816, 10, -4 },
              { -3305, 10, -4 },
              { -12178, 10, -4 },
              { -12904, 10, -4 },
              { 10472, 10, -4 },
              { 23291, 10, -4 },
              { -27483, 10, -4 },
              { 23261, 10, -4 },
              { 1486, 10, -3 },
              { 31995, 10, -4 },
              { 21557, 10, -4 },
              { 34915, 10, -4 },
              { -36878, 10, -4 },
              { -36293, 10, -4 },
              { -9045, 10, -4 },
              { -51731, 10, -4 },
              { -52397, 10, -4 },
              { -58816, 10, -4 },
              { -11854, 10, -4 },
              { 20271, 10, -4 },
              { 18885, 10, -4 },
              { 11115, 10, -4 },
              { -30889, 10, -4 },
              { -32285, 10, -4 }
            },
            z {
              { 6464, 10, -4 },
              { 313, 10, -4 },
              { -1919, 10, -4 },
              { -6304, 10, -4 },
              { 1632, 10, -4 },
              { -5636, 10, -4 },
              { 3765, 10, -4 },
              { 7106, 10, -4 },
              { -471, 10, -4 },
              { -10614, 10, -4 },
              { -5749, 10, -4 },
              { -4815, 10, -4 },
              { -2471, 10, -4 },
              { 6839, 10, -4 },
              { 5675, 10, -4 },
              { -12807, 10, -4 },
              { 1016, 10, -4 },
              { 1004, 10, -3 },
              { 13396, 10, -4 },
              { -8442, 10, -4 },
              { 2982, 10, -4 },
              { -7587, 10, -4 },
              { -15391, 10, -4 },
              { 13447, 10, -4 },
              { 557, 10, -3 },
              { 10931, 10, -4 },
              { 16017, 10, -4 },
              { -11067, 10, -4 },
              { -8964, 10, -4 },
              { -2154, 10, -3 },
              { 2631, 10, -4 },
              { -11008, 10, -4 },
              { -641, 10, -3 },
              { 8357, 10, -4 },
              { 16653, 10, -4 },
              { -21714, 10, -4 },
              { -394, 10, -4 },
              { -8668, 10, -4 },
              { 7757, 10, -4 },
              { 18916, 10, -4 },
              { 7375, 10, -4 },
              { 16754, 10, -4 },
              { 22399, 10, -4 },
              { -13932, 10, -4 },
              { 638, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "03FC7D0D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 352362, 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 { 30686, 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 {
                  "10366900 7 17845927434187236456",
                  "10483366 6 8569994468153647744",
                  "10616163 171 18339085998461516854",
                  "114674 6 17837778828590602022",
                  "12156800 1 14361091231850085554",
                  "12553582 1 18122920973164430823",
                  "12633257 1 18197764515208623898",
                  "13122387 1 16535105888985487810",
                  "13140716 1 18411697656313411910",
                  "14178342 30 18338512049170852768",
                  "14251705 54 18267025153065105118",
                  "14863182 85 17037826305186973309",
                  "15003188 3 17699023785480026815",
                  "19026451 147 17478309285878766638",
                  "19930381 70 17544758928633565115",
                  "21421861 104 18047209702050343259",
                  "23184049 29 18337676437439596807",
                  "23557571 272 18343864433183477394",
                  "23558518 356 18116716420575117817",
                  "23559900 14 18342461387927950660",
                  "3084891 72 18194684765949174293",
                  "43471831 8 17617667557540202957",
                  "463206 1 17399798692609932227",
                  "5309563 4 17545889681911753739",
                  "5385378 56 17690004432302119169",
                  "58807428 26 17766012605503260865",
                  "9709674 26 18342738498695109900",
                  "9795274 37 18118401980152894339"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 4161, 10, -1 },
                  { 832, 10, -2 },
                  { 556, 10, -2 },
                  { 108, 10, -2 },
                  { 71, 10, -2 },
                  { 668, 10, -2 },
                  { -1, 10, -2 },
                  { 123, 10, -2 },
                  { -133, 10, -2 },
                  { -629, 10, -2 },
                  { -77, 10, -2 },
                  { 81, 10, -2 },
                  { -9, 10, -2 },
                  { 42, 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 { 836123, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2474, 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 {
              1,
              63,
              100,
              41,
              167,
              77,
              149,
              43,
              133,
              101,
              152,
              92,
              165,
              44,
              69,
              175,
              87,
              173,
              95,
              86,
              84,
              125,
              81,
              19,
              16,
              15,
              150,
              40,
              123,
              108,
              164,
              147,
              168,
              23,
              136,
              111,
              163,
              80,
              156,
              48,
              59,
              10,
              131,
              91,
              116,
              139,
              60,
              17,
              124,
              112,
              141,
              47,
              85,
              45,
              55,
              146,
              148,
              104,
              103,
              8,
              144,
              94,
              12,
              88,
              61,
              6,
              35,
              36,
              135,
              106,
              57,
              105,
              24,
              117,
              54,
              58,
              21,
              113,
              126,
              155,
              109,
              79,
              169,
              27,
              46,
              82,
              99,
              142,
              3,
              49,
              66,
              129,
              138,
              172,
              161,
              62,
              122,
              68,
              71,
              72,
              130,
              174,
              120,
              39,
              145,
              64,
              9,
              98,
              76,
              38,
              137,
              11,
              33,
              25,
              42,
              51,
              28,
              153,
              67,
              56,
              119,
              78,
              30,
              170,
              7,
              171,
              4,
              176,
              13,
              128,
              115,
              107,
              157,
              140,
              14,
              74,
              31,
              2,
              18,
              132,
              5,
              50,
              162,
              89,
              22,
              97,
              20,
              52,
              70,
              73,
              110,
              143,
              53,
              114,
              34,
              134,
              160,
              151,
              158,
              37,
              166,
              32,
              29,
              118,
              75,
              96,
              121,
              65,
              127,
              83,
              90,
              26,
              102,
              159,
              93,
              154
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "24",
          "1 0.18",
          "10 0.32",
          "11 -0.14",
          "12 0.34",
          "14 0.27",
          "15 -0.14",
          "16 -0.15",
          "18 -0.15",
          "19 0.14",
          "2 -0.82",
          "20 -0.15",
          "21 -0.15",
          "28 0.36",
          "3 -0.9",
          "36 0.15",
          "4 -0.57",
          "40 0.15",
          "44 0.15",
          "45 0.15",
          "5 -0.51",
          "6 0.37",
          "7 0.27",
          "8 0.37",
          "9 0.46"
        }
      },
      {
        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 {
          "6",
          "1 3 cation",
          "1 3 donor",
          "3 2 4 9 cation",
          "3 4 5 12 cation",
          "5 1 4 5 9 12 rings",
          "6 11 15 16 18 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}