PC-Compounds ::= {
  {
    id {
      id cid 67866031
    },
    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
      },
      element {
        s,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26
      },
      aid2 {
        11,
        14,
        10,
        18,
        10,
        11,
        15,
        6,
        7,
        27,
        28,
        9,
        10,
        29,
        8,
        30,
        31,
        11,
        12,
        32,
        33,
        34,
        13,
        35,
        19,
        20,
        15,
        16,
        17,
        21,
        36,
        22,
        37,
        25,
        38,
        39,
        23,
        40,
        24,
        41,
        22,
        42,
        43,
        26,
        44,
        26,
        45,
        46,
        47,
        48,
        49
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 5,
        top 9,
        bottom 10,
        below 29,
        parity any,
        type tetrahedral
      },
      planar {
        left 8,
        ltop 7,
        lbottom 11,
        right 12,
        rtop 13,
        rbottom 35,
        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
        },
        conformers {
          {
            x {
              { 27386, 10, -4 },
              { -31107, 10, -4 },
              { -32828, 10, -4 },
              { 25052, 10, -4 },
              { -3164, 10, -4 },
              { -1143, 10, -3 },
              { -4506, 10, -4 },
              { 3817, 10, -4 },
              { -9076, 10, -4 },
              { -26298, 10, -4 },
              { 18368, 10, -4 },
              { -1084, 10, -4 },
              { -15182, 10, -4 },
              { 41678, 10, -4 },
              { 38437, 10, -4 },
              { 54811, 10, -4 },
              { 48724, 10, -4 },
              { -45048, 10, -4 },
              { -20029, 10, -4 },
              { -23746, 10, -4 },
              { 64802, 10, -4 },
              { 61821, 10, -4 },
              { -33444, 10, -4 },
              { -3716, 10, -3 },
              { -48784, 10, -4 },
              { -4201, 10, -3 },
              { -6242, 10, -4 },
              { 7334, 10, -4 },
              { -8267, 10, -4 },
              { -15069, 10, -4 },
              { -1459, 10, -4 },
              { -11575, 10, -4 },
              { -1525, 10, -3 },
              { 1412, 10, -4 },
              { 553, 10, -3 },
              { 57212, 10, -4 },
              { 46507, 10, -4 },
              { -4708, 10, -3 },
              { -50897, 10, -4 },
              { -13474, 10, -4 },
              { -2012, 10, -3 },
              { 75035, 10, -4 },
              { 69723, 10, -4 },
              { -3722, 10, -3 },
              { -43834, 10, -4 },
              { -594, 10, -2 },
              { -42877, 10, -4 },
              { -46637, 10, -4 },
              { -52456, 10, -4 }
            },
            y {
              { -2193, 10, -4 },
              { 22789, 10, -4 },
              { 24723, 10, -4 },
              { -496, 10, -3 },
              { 16646, 10, -4 },
              { 28195, 10, -4 },
              { 3731, 10, -4 },
              { -7539, 10, -4 },
              { 41141, 10, -4 },
              { 25107, 10, -4 },
              { -5098, 10, -4 },
              { -19311, 10, -4 },
              { -2328, 10, -3 },
              { -548, 10, -4 },
              { -2362, 10, -4 },
              { 2151, 10, -4 },
              { -1434, 10, -4 },
              { 19661, 10, -4 },
              { -30041, 10, -4 },
              { -20297, 10, -4 },
              { 3017, 10, -4 },
              { 125, 10, -3 },
              { -3382, 10, -3 },
              { -24074, 10, -4 },
              { 17382, 10, -4 },
              { -30835, 10, -4 },
              { 14685, 10, -4 },
              { 19803, 10, -4 },
              { 29857, 10, -4 },
              { 901, 10, -4 },
              { 56, 10, -2 },
              { 40012, 10, -4 },
              { 49258, 10, -4 },
              { 44215, 10, -4 },
              { -26854, 10, -4 },
              { 3541, 10, -4 },
              { -2797, 10, -4 },
              { 10595, 10, -4 },
              { 27984, 10, -4 },
              { -32435, 10, -4 },
              { -15015, 10, -4 },
              { 5099, 10, -4 },
              { 196, 10, -3 },
              { -39081, 10, -4 },
              { -21733, 10, -4 },
              { 14946, 10, -4 },
              { 9203, 10, -4 },
              { 26299, 10, -4 },
              { -33769, 10, -4 }
            },
            z {
              { 16072, 10, -4 },
              { -5564, 10, -4 },
              { 17341, 10, -4 },
              { -9465, 10, -4 },
              { 775, 10, -4 },
              { 6643, 10, -4 },
              { 8981, 10, -4 },
              { 3198, 10, -4 },
              { -1109, 10, -4 },
              { 6981, 10, -4 },
              { 1831, 10, -4 },
              { -1185, 10, -4 },
              { -555, 10, -4 },
              { 6568, 10, -4 },
              { -6912, 10, -4 },
              { 10739, 10, -4 },
              { -16536, 10, -4 },
              { -6348, 10, -4 },
              { 10641, 10, -4 },
              { -11151, 10, -4 },
              { 1012, 10, -4 },
              { -12454, 10, -4 },
              { 11242, 10, -4 },
              { -10552, 10, -4 },
              { -20839, 10, -4 },
              { 644, 10, -4 },
              { -9581, 10, -4 },
              { 385, 10, -4 },
              { 17023, 10, -4 },
              { 9512, 10, -4 },
              { 19353, 10, -4 },
              { -11715, 10, -4 },
              { 2892, 10, -4 },
              { -425, 10, -4 },
              { -5398, 10, -4 },
              { 21236, 10, -4 },
              { -27083, 10, -4 },
              { -538, 10, -4 },
              { -2279, 10, -4 },
              { 1898, 10, -3 },
              { -19937, 10, -4 },
              { 4029, 10, -4 },
              { -19878, 10, -4 },
              { 1996, 10, -3 },
              { -18795, 10, -4 },
              { -21805, 10, -4 },
              { -25095, 10, -4 },
              { -2682, 10, -3 },
              { 1113, 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 "040B8DAF00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 592166, 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 { 35593, 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 {
                  "1100329 8 18410291432787334937",
                  "12788726 201 18333725849285736938",
                  "13052359 8 18335137570754755819",
                  "13583140 156 17095533863306390225",
                  "13782708 43 17703803513805003078",
                  "13911987 19 18189327979753645909",
                  "14251757 5 18335139838613831351",
                  "14415360 78 15046346791563989608",
                  "14931854 50 18268123420022336701",
                  "17357779 13 18059285577859931571",
                  "17492 54 18265315245787174365",
                  "1813 80 18057055819987428798",
                  "21049683 271 17614858730416972735",
                  "21236236 1 18413108372459916962",
                  "2132832 1 18116157843125212220",
                  "22182313 1 18129085904727956928",
                  "23175994 123 18194122047697452003",
                  "23557571 272 18342176700257134326",
                  "25147074 1 17968366867656013218",
                  "255183 451 17692816304003437103",
                  "266924 1 18040708165500280498",
                  "3052486 1 18336253600615677994",
                  "314173 85 18199192961022902578",
                  "4058900 60 17975409115025333309",
                  "4409770 3 18409165528643514707",
                  "469060 322 18338253646806053131",
                  "5171179 24 17914036853736721449",
                  "5486654 2 18339358553060770021",
                  "5969126 39 18200591514011617670",
                  "59755656 520 18262797342183375990",
                  "7237137 82 18408604789970087940"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 5222, 10, -1 },
                  { 1267, 10, -2 },
                  { 452, 10, -2 },
                  { 155, 10, -2 },
                  { 1713, 10, -2 },
                  { 141, 10, -2 },
                  { -2, 10, -1 },
                  { -32, 10, -2 },
                  { -373, 10, -2 },
                  { -942, 10, -2 },
                  { 7, 10, -1 },
                  { -9, 10, -2 },
                  { 16, 10, -2 },
                  { 6, 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 { 1095427, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2962, 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,
              20,
              11,
              68,
              55,
              61,
              85,
              13,
              88,
              16,
              70,
              57,
              50,
              36,
              47,
              90,
              69,
              51,
              22,
              65,
              10,
              87,
              75,
              64,
              31,
              84,
              26,
              46,
              79,
              18,
              91,
              83,
              49,
              59,
              30,
              48,
              76,
              21,
              63,
              40,
              66,
              81,
              28,
              19,
              41,
              89,
              32,
              12,
              86,
              62,
              73,
              44,
              34,
              39,
              42,
              82,
              52,
              74,
              56,
              35,
              43,
              17,
              58,
              25,
              14,
              23,
              9,
              80,
              71,
              5,
              45,
              29,
              8,
              78,
              53,
              33,
              77,
              37,
              7,
              54,
              2,
              67,
              38,
              60,
              72,
              3,
              24,
              27,
              4,
              15,
              6
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "33",
          "1 -0.08",
          "10 0.66",
          "11 0.33",
          "12 -0.18",
          "13 0.03",
          "14 0.04",
          "15 0.23",
          "16 -0.15",
          "17 -0.15",
          "18 0.28",
          "19 -0.15",
          "2 -0.43",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "26 -0.15",
          "3 -0.57",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "49 0.15",
          "6 0.06",
          "7 0.14",
          "8 -0.09"
        }
      },
      {
        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 {
          "7",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 9 hydrophobe",
          "4 5 6 7 8 hydrophobe",
          "5 1 4 11 14 15 rings",
          "6 13 19 20 23 24 26 rings",
          "6 14 15 16 17 21 22 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}