PC-Compounds ::= {
  {
    id {
      id cid 54585502
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        13,
        5,
        17,
        12,
        13,
        14,
        17,
        18,
        18,
        19,
        22,
        8,
        9,
        13,
        24,
        10,
        25,
        26,
        10,
        27,
        28,
        29,
        30,
        12,
        15,
        17,
        31,
        32,
        33,
        16,
        34,
        35,
        16,
        36,
        37,
        38,
        39,
        19,
        20,
        21,
        40,
        23,
        41,
        23,
        42,
        43
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 12,
        top 17,
        bottom 15,
        below 31,
        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
        },
        conformers {
          {
            x {
              { 52761, 10, -4 },
              { -8627, 10, -4 },
              { 29771, 10, -4 },
              { -15493, 10, -4 },
              { -22065, 10, -4 },
              { -4742, 10, -3 },
              { 39701, 10, -4 },
              { 52426, 10, -4 },
              { 34705, 10, -4 },
              { 43881, 10, -4 },
              { 8641, 10, -4 },
              { 16133, 10, -4 },
              { 41441, 10, -4 },
              { 30605, 10, -4 },
              { 908, 10, -3 },
              { 23485, 10, -4 },
              { -5556, 10, -4 },
              { -25405, 10, -4 },
              { -38542, 10, -4 },
              { -41491, 10, -4 },
              { -54383, 10, -4 },
              { -59851, 10, -4 },
              { -63797, 10, -4 },
              { 33926, 10, -4 },
              { 60504, 10, -4 },
              { 56568, 10, -4 },
              { 24094, 10, -4 },
              { 37584, 10, -4 },
              { 39024, 10, -4 },
              { 48883, 10, -4 },
              { 1396, 10, -3 },
              { 11125, 10, -4 },
              { 1591, 10, -3 },
              { 41031, 10, -4 },
              { 25925, 10, -4 },
              { 3215, 10, -4 },
              { 4471, 10, -4 },
              { 28897, 10, -4 },
              { 23554, 10, -4 },
              { -34197, 10, -4 },
              { -57093, 10, -4 },
              { -66817, 10, -4 },
              { -73905, 10, -4 }
            },
            y {
              { -7141, 10, -4 },
              { 445, 10, -3 },
              { -9796, 10, -4 },
              { -5889, 10, -4 },
              { 8012, 10, -4 },
              { 994, 10, -3 },
              { 13162, 10, -4 },
              { 21829, 10, -4 },
              { 20407, 10, -4 },
              { 32142, 10, -4 },
              { -9054, 10, -4 },
              { -4371, 10, -4 },
              { -2086, 10, -4 },
              { -24388, 10, -4 },
              { -24409, 10, -4 },
              { -29514, 10, -4 },
              { -3739, 10, -4 },
              { 1525, 10, -4 },
              { 2252, 10, -4 },
              { -4658, 10, -4 },
              { -3607, 10, -4 },
              { 10721, 10, -4 },
              { 421, 10, -3 },
              { 1594, 10, -3 },
              { 17536, 10, -4 },
              { 25309, 10, -4 },
              { 22972, 10, -4 },
              { 15567, 10, -4 },
              { 39537, 10, -4 },
              { 37313, 10, -4 },
              { -495, 10, -3 },
              { -8159, 10, -4 },
              { 6485, 10, -4 },
              { -27711, 10, -4 },
              { -28464, 10, -4 },
              { -28981, 10, -4 },
              { -276, 10, -2 },
              { -26147, 10, -4 },
              { -40468, 10, -4 },
              { -10777, 10, -4 },
              { -8869, 10, -4 },
              { 16939, 10, -4 },
              { 5175, 10, -4 }
            },
            z {
              { -694, 10, -3 },
              { 18086, 10, -4 },
              { -5548, 10, -4 },
              { -558, 10, -4 },
              { 16382, 10, -4 },
              { 6166, 10, -4 },
              { -7444, 10, -4 },
              { -6454, 10, -4 },
              { 523, 10, -3 },
              { 1206, 10, -4 },
              { 7235, 10, -4 },
              { -5368, 10, -4 },
              { -6639, 10, -4 },
              { -471, 10, -3 },
              { 8432, 10, -4 },
              { 7776, 10, -4 },
              { 7688, 10, -4 },
              { 5186, 10, -4 },
              { -528, 10, -4 },
              { -1217, 10, -3 },
              { -17271, 10, -4 },
              { 909, 10, -4 },
              { -10667, 10, -4 },
              { -16398, 10, -4 },
              { -414, 10, -4 },
              { -15955, 10, -4 },
              { 5685, 10, -4 },
              { 14639, 10, -4 },
              { -5264, 10, -4 },
              { 943, 10, -3 },
              { 15943, 10, -4 },
              { -14378, 10, -4 },
              { -6201, 10, -4 },
              { -4637, 10, -4 },
              { -13748, 10, -4 },
              { 356, 10, -4 },
              { 17859, 10, -4 },
              { 16706, 10, -4 },
              { 7875, 10, -4 },
              { -17376, 10, -4 },
              { -26375, 10, -4 },
              { 6434, 10, -4 },
              { -14461, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0340E89E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 40874, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 35523, 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 {
                  "10595046 47 18343018891867647597",
                  "10692045 39 14852148599244677016",
                  "10693767 8 17986400988682277142",
                  "11089746 13 18409731742444604830",
                  "11128504 68 18202001036357563893",
                  "11211813 74 18187917341233063589",
                  "11408170 132 18129081378856371917",
                  "12166972 35 18269547240003811258",
                  "12236239 1 18131350761110372375",
                  "12403259 327 14996569555112018204",
                  "12403259 415 18115324383061690810",
                  "12670546 177 18131351903803528485",
                  "12730499 353 18260836998481366035",
                  "12769317 202 18410852196359699096",
                  "12788726 201 17488748865974891715",
                  "13955234 65 18114458946756454130",
                  "14251732 14 16773515572706353695",
                  "14251757 5 17559386066846736655",
                  "14251758 9 8358274643702364203",
                  "14366163 111 18410572864565926577",
                  "14461889 52 17676777564948440683",
                  "14528608 73 18413387652755734325",
                  "14681490 219 18413670201512043033",
                  "14848178 96 18337115669667509632",
                  "14931854 50 18059027171844144948",
                  "15003188 100 18335423508239631404",
                  "15183329 4 17632581552545769041",
                  "16993427 108 17245810569370562178",
                  "17959699 21 18412265021419464497",
                  "1813 80 11312065361191144386",
                  "18222031 100 15554156026556964195",
                  "18681886 176 17632291251421652254",
                  "193927 3 13183024042344693555",
                  "20157964 124 18409449189114650196",
                  "20511986 3 18059563694314862717",
                  "20554085 129 17987221396238977816",
                  "20567600 254 18334575793665074768",
                  "20612939 158 18412545392399409681",
                  "21033648 29 17240206538152506292",
                  "21049683 118 17896303878664142010",
                  "212916 134 15936407857696635025",
                  "21403212 168 18335689565090559280",
                  "23016692 55 16056880234772181181",
                  "23424782 7 18261396711000136899",
                  "23522609 53 17774741800673925593",
                  "23559900 14 16298672663857221090",
                  "23569914 2 17172881212782682509",
                  "25147074 1 17917158186811657881",
                  "2838139 119 18333445443581582013",
                  "29717793 49 17775011154619371692",
                  "3004659 81 17917427579739656063",
                  "3117164 225 8357997583809764999",
                  "341906 21 15502377807337702655",
                  "34797466 226 18343024372298632567",
                  "43658 37 18336266825115621522",
                  "44317340 157 18410013217706047991",
                  "465052 167 9223234061320925600",
                  "474 4 18410859897446609224",
                  "495365 180 17312820438019782042",
                  "543368 44 18412543245675644357",
                  "56633871 153 11458963421608137632",
                  "57091435 61 18340199786582307504",
                  "6327066 14 18119249704372530748",
                  "67856867 119 18341041956780761354",
                  "7471813 234 18197776601199232218",
                  "960060 61 17988638593031935817"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 44167, 10, -2 },
                  { 1483, 10, -2 },
                  { 28, 10, -1 },
                  { 132, 10, -2 },
                  { 1387, 10, -2 },
                  { 26, 10, -2 },
                  { 8, 10, -2 },
                  { -793, 10, -2 },
                  { -578, 10, -2 },
                  { -571, 10, -2 },
                  { 42, 10, -2 },
                  { 105, 10, -2 },
                  { 2, 10, -2 },
                  { -46, 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 { 946211, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2421, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              116,
              106,
              13,
              37,
              39,
              134,
              101,
              36,
              5,
              35,
              114,
              133,
              28,
              9,
              42,
              80,
              60,
              40,
              107,
              72,
              90,
              41,
              38,
              14,
              122,
              51,
              2,
              131,
              43,
              12,
              73,
              8,
              136,
              97,
              30,
              92,
              27,
              33,
              64,
              66,
              100,
              70,
              123,
              4,
              119,
              104,
              52,
              48,
              129,
              112,
              46,
              22,
              86,
              118,
              109,
              82,
              89,
              125,
              79,
              31,
              56,
              67,
              32,
              11,
              55,
              77,
              120,
              121,
              99,
              3,
              7,
              29,
              128,
              19,
              53,
              96,
              78,
              15,
              18,
              95,
              68,
              76,
              88,
              83,
              126,
              58,
              75,
              23,
              103,
              132,
              26,
              98,
              54,
              105,
              17,
              24,
              45,
              85,
              108,
              16,
              71,
              50,
              115,
              117,
              6,
              91,
              62,
              135,
              113,
              74,
              93,
              34,
              47,
              25,
              61,
              111,
              127,
              21,
              59,
              102,
              20,
              63,
              110,
              124,
              130,
              49,
              87,
              10,
              81,
              69,
              57,
              84,
              65,
              44,
              94
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "22",
          "1 -0.57",
          "11 0.18",
          "12 0.3",
          "13 0.58",
          "14 0.3",
          "17 0.3",
          "18 0.46",
          "19 0.36",
          "2 -0.02",
          "20 -0.15",
          "21 -0.15",
          "22 0.16",
          "23 -0.15",
          "3 -0.66",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "5 -0.41",
          "6 -0.62",
          "7 0.05"
        }
      },
      {
        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 { 6, 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 1 acceptor",
          "1 6 acceptor",
          "3 4 5 18 cation",
          "4 7 8 9 10 rings",
          "5 2 4 5 17 18 rings",
          "6 3 11 12 14 15 16 rings",
          "6 6 19 20 21 22 23 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      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 1
    }
  }
}