PC-Compounds ::= {
  {
    id {
      id cid 51838246
    },
    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,
        70,
        71,
        72,
        73,
        74
      },
      element {
        o,
        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,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        29,
        29,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        34,
        34,
        36,
        36,
        36
      },
      aid2 {
        15,
        27,
        10,
        11,
        35,
        36,
        7,
        9,
        11,
        10,
        17,
        43,
        8,
        10,
        37,
        12,
        14,
        15,
        38,
        39,
        13,
        18,
        22,
        16,
        40,
        41,
        20,
        42,
        24,
        23,
        44,
        45,
        21,
        46,
        47,
        19,
        48,
        20,
        26,
        49,
        25,
        50,
        51,
        52,
        53,
        54,
        29,
        30,
        28,
        55,
        31,
        56,
        57,
        58,
        59,
        60,
        28,
        32,
        61,
        33,
        62,
        34,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        35,
        70,
        35,
        71,
        72,
        73,
        74
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 5,
        top 10,
        bottom 8,
        below 37,
        parity counterclockwise,
        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,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70,
          71,
          72,
          73,
          74
        },
        conformers {
          {
            x {
              { -1446, 10, -4 },
              { 16546, 10, -4 },
              { -7514, 10, -4 },
              { -83677, 10, -4 },
              { 2721, 10, -4 },
              { 34541, 10, -4 },
              { 16096, 10, -4 },
              { 24842, 10, -4 },
              { 2208, 10, -4 },
              { 221, 10, -2 },
              { -8372, 10, -4 },
              { 24882, 10, -4 },
              { -21977, 10, -4 },
              { 32956, 10, -4 },
              { 3454, 10, -4 },
              { -33502, 10, -4 },
              { 42569, 10, -4 },
              { 33036, 10, -4 },
              { 41147, 10, -4 },
              { 41108, 10, -4 },
              { 51957, 10, -4 },
              { 16287, 10, -4 },
              { -46869, 10, -4 },
              { 8669, 10, -4 },
              { 61963, 10, -4 },
              { 4986, 10, -3 },
              { 667, 10, -4 },
              { 6862, 10, -4 },
              { -52303, 10, -4 },
              { -53805, 10, -4 },
              { 71568, 10, -4 },
              { -3891, 10, -4 },
              { -64673, 10, -4 },
              { -66176, 10, -4 },
              { -7161, 10, -3 },
              { -90225, 10, -4 },
              { 15496, 10, -4 },
              { -7324, 10, -4 },
              { 9898, 10, -4 },
              { -23349, 10, -4 },
              { -22167, 10, -4 },
              { 33129, 10, -4 },
              { 38293, 10, -4 },
              { -33337, 10, -4 },
              { -32234, 10, -4 },
              { 48271, 10, -4 },
              { 35924, 10, -4 },
              { 3308, 10, -3 },
              { 47343, 10, -4 },
              { 57388, 10, -4 },
              { 46093, 10, -4 },
              { 5701, 10, -4 },
              { 18531, 10, -4 },
              { 1798, 10, -3 },
              { 13218, 10, -4 },
              { 67736, 10, -4 },
              { 56802, 10, -4 },
              { 58706, 10, -4 },
              { 53451, 10, -4 },
              { 44288, 10, -4 },
              { 9737, 10, -4 },
              { -46982, 10, -4 },
              { -49654, 10, -4 },
              { 77258, 10, -4 },
              { 7868, 10, -3 },
              { 66163, 10, -4 },
              { -1768, 10, -4 },
              { 1159, 10, -4 },
              { -1468, 10, -3 },
              { -68853, 10, -4 },
              { -7102, 10, -3 },
              { -84414, 10, -4 },
              { -92744, 10, -4 },
              { -99673, 10, -4 }
            },
            y {
              { -18275, 10, -4 },
              { 27889, 10, -4 },
              { 12686, 10, -4 },
              { -768, 10, -4 },
              { 8096, 10, -4 },
              { 25883, 10, -4 },
              { 1042, 10, -3 },
              { -1842, 10, -4 },
              { 4361, 10, -4 },
              { 22388, 10, -4 },
              { 9509, 10, -4 },
              { -11627, 10, -4 },
              { 6879, 10, -4 },
              { -3299, 10, -4 },
              { -10476, 10, -4 },
              { 8656, 10, -4 },
              { 36612, 10, -4 },
              { -22867, 10, -4 },
              { -24326, 10, -4 },
              { -1454, 10, -3 },
              { 31859, 10, -4 },
              { -10279, 10, -4 },
              { 6142, 10, -4 },
              { -18247, 10, -4 },
              { 2137, 10, -3 },
              { -36348, 10, -4 },
              { -31166, 10, -4 },
              { -31684, 10, -4 },
              { -6705, 10, -4 },
              { 16667, 10, -4 },
              { 17266, 10, -4 },
              { -41499, 10, -4 },
              { -9026, 10, -4 },
              { 14347, 10, -4 },
              { 15, 10, -2 },
              { 10444, 10, -4 },
              { 13602, 10, -4 },
              { 7486, 10, -4 },
              { 9126, 10, -4 },
              { 13948, 10, -4 },
              { -3279, 10, -4 },
              { 3961, 10, -4 },
              { 20791, 10, -4 },
              { 18775, 10, -4 },
              { 1869, 10, -4 },
              { 40913, 10, -4 },
              { 4439, 10, -3 },
              { -30541, 10, -4 },
              { -15585, 10, -4 },
              { 40522, 10, -4 },
              { 2768, 10, -3 },
              { -106, 10, -2 },
              { -1078, 10, -4 },
              { -18536, 10, -4 },
              { -14692, 10, -4 },
              { 2544, 10, -3 },
              { 12474, 10, -4 },
              { -34152, 10, -4 },
              { -3977, 10, -3 },
              { -44482, 10, -4 },
              { -40612, 10, -4 },
              { -14988, 10, -4 },
              { 26712, 10, -4 },
              { 25871, 10, -4 },
              { 9829, 10, -4 },
              { 12863, 10, -4 },
              { -51535, 10, -4 },
              { -40397, 10, -4 },
              { -40702, 10, -4 },
              { -19056, 10, -4 },
              { 22968, 10, -4 },
              { 1457, 10, -3 },
              { 18041, 10, -4 },
              { 6828, 10, -4 }
            },
            z {
              { 3526, 10, -4 },
              { 8925, 10, -4 },
              { -22833, 10, -4 },
              { 9861, 10, -4 },
              { -2533, 10, -4 },
              { -5626, 10, -4 },
              { -7843, 10, -4 },
              { -6646, 10, -4 },
              { 11584, 10, -4 },
              { -564, 10, -4 },
              { -10942, 10, -4 },
              { -16586, 10, -4 },
              { -4614, 10, -4 },
              { 4608, 10, -4 },
              { 13519, 10, -4 },
              { -14525, 10, -4 },
              { -216, 10, -4 },
              { -15276, 10, -4 },
              { -4022, 10, -4 },
              { 5919, 10, -4 },
              { 10824, 10, -4 },
              { -28727, 10, -4 },
              { -8034, 10, -4 },
              { 23599, 10, -4 },
              { 5921, 10, -4 },
              { -2617, 10, -4 },
              { 7267, 10, -4 },
              { 19539, 10, -4 },
              { -7995, 10, -4 },
              { -2061, 10, -4 },
              { 16976, 10, -4 },
              { -2141, 10, -4 },
              { -1984, 10, -4 },
              { 395, 10, -3 },
              { 3988, 10, -4 },
              { 15778, 10, -4 },
              { -18309, 10, -4 },
              { 15929, 10, -4 },
              { 17669, 10, -4 },
              { 365, 10, -3 },
              { -547, 10, -4 },
              { 12681, 10, -4 },
              { -13575, 10, -4 },
              { -18782, 10, -4 },
              { -23062, 10, -4 },
              { -8518, 10, -4 },
              { 37, 10, -2 },
              { -2298, 10, -3 },
              { 14759, 10, -4 },
              { 14788, 10, -4 },
              { 19101, 10, -4 },
              { -26022, 10, -4 },
              { -34205, 10, -4 },
              { -35736, 10, -4 },
              { 32733, 10, -4 },
              { -2465, 10, -4 },
              { 2217, 10, -4 },
              { 3458, 10, -4 },
              { -12382, 10, -4 },
              { 2135, 10, -4 },
              { 24905, 10, -4 },
              { -12596, 10, -4 },
              { -2017, 10, -4 },
              { 20637, 10, -4 },
              { 13246, 10, -4 },
              { 25416, 10, -4 },
              { 1673, 10, -4 },
              { -11788, 10, -4 },
              { -3792, 10, -4 },
              { -1978, 10, -4 },
              { 8407, 10, -4 },
              { 24095, 10, -4 },
              { 8301, 10, -4 },
              { 19967, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.04.04"
                },
                value sval "0316FD2600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 884119, 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 { 45672, 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 {
                  "10906281 52 18190180268789352476",
                  "11578080 2 18043263520748667374",
                  "12522641 33 18337670918406901004",
                  "12597179 24 18337103596566804956",
                  "12778500 126 17489310716554062083",
                  "13692114 37 18053084405457229730",
                  "15664445 248 18126564510012241478",
                  "1577012 14 17704072907133642133",
                  "15849732 13 14273725270932045088",
                  "16114785 44 17334764775077145740",
                  "21521721 280 18411699889522261339",
                  "22149856 69 17676786288528613441",
                  "22956985 138 15938354963919354811",
                  "3178227 256 18260829276319851139",
                  "3411729 13 18342739654062879452",
                  "4093350 32 18060139833933072906",
                  "4340502 62 18334853956879394844",
                  "57527306 92 13829831527772952898",
                  "57527452 28 16950843584427876218",
                  "6669772 16 18335695070548016450"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 70742, 10, -2 },
                  { 1847, 10, -2 },
                  { 445, 10, -2 },
                  { 193, 10, -2 },
                  { 3961, 10, -2 },
                  { 159, 10, -2 },
                  { -3, 10, -1 },
                  { -1023, 10, -2 },
                  { 691, 10, -2 },
                  { -795, 10, -2 },
                  { 88, 10, -2 },
                  { -58, 10, -2 },
                  { 59, 10, -2 },
                  { 141, 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 { 1487081, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3998, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              36,
              101,
              67,
              70,
              56,
              90,
              75,
              66,
              10,
              5,
              37,
              61,
              95,
              97,
              31,
              96,
              64,
              94,
              78,
              82,
              74,
              33,
              54,
              77,
              6,
              39,
              26,
              51,
              60,
              52,
              88,
              92,
              104,
              34,
              22,
              100,
              59,
              46,
              42,
              79,
              7,
              32,
              99,
              106,
              98,
              73,
              107,
              13,
              45,
              85,
              87,
              50,
              80,
              102,
              27,
              89,
              69,
              14,
              18,
              65,
              91,
              11,
              93,
              35,
              40,
              84,
              4,
              76,
              30,
              86,
              81,
              49,
              47,
              72,
              105,
              15,
              16,
              63,
              83,
              108,
              57,
              48,
              20,
              68,
              8,
              62,
              19,
              58,
              71,
              25,
              44,
              109,
              24,
              53,
              3,
              55,
              9,
              29,
              17,
              12,
              103,
              21,
              28,
              41,
              2,
              38,
              43,
              23
            }
          }
        }
      }
    },
    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 -0.28",
          "10 0.57",
          "11 0.57",
          "12 -0.14",
          "13 0.06",
          "14 -0.15",
          "15 -0.04",
          "16 0.14",
          "17 0.3",
          "18 -0.15",
          "19 -0.14",
          "2 -0.57",
          "20 -0.15",
          "22 0.14",
          "23 -0.14",
          "24 -0.15",
          "26 0.14",
          "27 -0.04",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "32 0.18",
          "33 -0.15",
          "34 -0.15",
          "35 0.08",
          "36 0.28",
          "4 -0.36",
          "42 0.15",
          "43 0.37",
          "48 0.15",
          "49 0.15",
          "5 -0.66",
          "55 0.15",
          "6 -0.73",
          "61 0.15",
          "62 0.15",
          "63 0.15",
          "7 0.5",
          "70 0.15",
          "71 0.15",
          "8 -0.14",
          "9 0.48"
        }
      },
      {
        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 {
          "9",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 31 hydrophobe",
          "1 4 acceptor",
          "1 6 donor",
          "5 1 15 24 27 28 rings",
          "6 23 29 30 33 34 35 rings",
          "6 8 12 14 18 19 20 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}