PC-Compounds ::= {
  {
    id {
      id cid 4824193
    },
    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
      },
      element {
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        7,
        5,
        7,
        28,
        20,
        24,
        6,
        7,
        25,
        26,
        9,
        10,
        12,
        13,
        9,
        11,
        15,
        27,
        14,
        29,
        14,
        30,
        16,
        31,
        17,
        32,
        33,
        19,
        34,
        18,
        35,
        18,
        36,
        37,
        20,
        38,
        21,
        22,
        39,
        23,
        40,
        24,
        41,
        42
      },
      order {
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 15,
        ltop 8,
        lbottom 34,
        right 19,
        rtop 20,
        rbottom 38,
        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
        },
        conformers {
          {
            x {
              { 34998, 10, -4 },
              { 1834, 10, -3 },
              { -54277, 10, -4 },
              { 4134, 10, -3 },
              { 6595, 10, -4 },
              { 51831, 10, -4 },
              { 31464, 10, -4 },
              { -17375, 10, -4 },
              { -5642, 10, -4 },
              { 7099, 10, -4 },
              { -1687, 10, -3 },
              { 49443, 10, -4 },
              { 63735, 10, -4 },
              { -4634, 10, -4 },
              { -3014, 10, -3 },
              { 59161, 10, -4 },
              { 73454, 10, -4 },
              { 71166, 10, -4 },
              { -41347, 10, -4 },
              { -53781, 10, -4 },
              { -64723, 10, -4 },
              { -76577, 10, -4 },
              { -77294, 10, -4 },
              { -65968, 10, -4 },
              { 36246, 10, -4 },
              { 46103, 10, -4 },
              { -5985, 10, -4 },
              { 17043, 10, -4 },
              { 16166, 10, -4 },
              { -25741, 10, -4 },
              { 40116, 10, -4 },
              { 65611, 10, -4 },
              { -4253, 10, -4 },
              { -30225, 10, -4 },
              { 57378, 10, -4 },
              { 82799, 10, -4 },
              { 78732, 10, -4 },
              { -41279, 10, -4 },
              { -64172, 10, -4 },
              { -85241, 10, -4 },
              { -86429, 10, -4 },
              { -66006, 10, -4 }
            },
            y {
              { 18716, 10, -4 },
              { 3392, 10, -4 },
              { -11694, 10, -4 },
              { -1114, 10, -4 },
              { 9132, 10, -4 },
              { -6471, 10, -4 },
              { 8304, 10, -4 },
              { 8471, 10, -4 },
              { 2725, 10, -4 },
              { 21286, 10, -4 },
              { 20626, 10, -4 },
              { -18275, 10, -4 },
              { 473, 10, -4 },
              { 27034, 10, -4 },
              { 1801, 10, -4 },
              { -23239, 10, -4 },
              { -4489, 10, -4 },
              { -16345, 10, -4 },
              { 4123, 10, -4 },
              { -273, 10, -3 },
              { -18, 10, -3 },
              { -7072, 10, -4 },
              { -16273, 10, -4 },
              { -18203, 10, -4 },
              { -9496, 10, -4 },
              { 4479, 10, -4 },
              { -6765, 10, -4 },
              { -5473, 10, -4 },
              { 26859, 10, -4 },
              { 25616, 10, -4 },
              { -23704, 10, -4 },
              { 9724, 10, -4 },
              { 36527, 10, -4 },
              { -5639, 10, -4 },
              { -32468, 10, -4 },
              { 881, 10, -4 },
              { -20207, 10, -4 },
              { 11299, 10, -4 },
              { 7003, 10, -4 },
              { -5279, 10, -4 },
              { -2176, 10, -3 },
              { -25267, 10, -4 }
            },
            z {
              { 2191, 10, -4 },
              { 8606, 10, -4 },
              { 7767, 10, -4 },
              { 14342, 10, -4 },
              { 3726, 10, -4 },
              { 4956, 10, -4 },
              { 7634, 10, -4 },
              { 775, 10, -4 },
              { 5663, 10, -4 },
              { -3099, 10, -4 },
              { -605, 10, -3 },
              { -1935, 10, -4 },
              { 3342, 10, -4 },
              { -7987, 10, -4 },
              { 2806, 10, -4 },
              { -10624, 10, -4 },
              { -5347, 10, -4 },
              { -12329, 10, -4 },
              { -4447, 10, -4 },
              { -2462, 10, -4 },
              { -10746, 10, -4 },
              { -8442, 10, -4 },
              { 1959, 10, -4 },
              { 9703, 10, -4 },
              { 19248, 10, -4 },
              { 22502, 10, -4 },
              { 10983, 10, -4 },
              { 13429, 10, -4 },
              { -4985, 10, -4 },
              { -9834, 10, -4 },
              { -688, 10, -4 },
              { 872, 10, -3 },
              { -13254, 10, -4 },
              { 10741, 10, -4 },
              { -16066, 10, -4 },
              { -6679, 10, -4 },
              { -19097, 10, -4 },
              { -12597, 10, -4 },
              { -18872, 10, -4 },
              { -14737, 10, -4 },
              { 394, 10, -3 },
              { 17937, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00499C8100000004"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 726887, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 30446, 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 {
                  "10 15 13254791369375767147",
                  "10299344 5 17418094325418999046",
                  "10669705 251 18271250516327491039",
                  "10740516 88 18271823297250153894",
                  "10883706 142 10881400928593620489",
                  "10883706 89 14978855181231664567",
                  "11408170 108 17846501422845016655",
                  "11408170 132 17312811681082599821",
                  "117089 54 17984428438899385430",
                  "11963148 33 18261383464403988571",
                  "125118 31 9367345955141320474",
                  "12778500 126 11095884831604997446",
                  "13533116 47 17988639731283029608",
                  "13540713 5 13396907688394388112",
                  "13668630 136 18408884044744196403",
                  "13673619 4 18201998815859822888",
                  "13685833 64 18343021090463576634",
                  "13782708 43 18201433657939412961",
                  "13885169 127 18272651204394753009",
                  "14123256 34 18410858758684144147",
                  "14216079 64 18413386523237552487",
                  "14251764 18 16773797017074967576",
                  "14556957 393 15792019921996671703",
                  "14598715 104 10663827334765657099",
                  "14767858 380 16950282897019619682",
                  "15183329 4 15863788391858069639",
                  "15289351 153 9006796254213468926",
                  "15352257 5 18202282510997249270",
                  "15419008 145 13038917590343770218",
                  "15419008 91 18263619871223514149",
                  "15979999 66 17385723625066232645",
                  "16728433 281 15866009329076107735",
                  "16994733 274 13407065982118291263",
                  "17134984 74 18334294250175220266",
                  "1768 124 17846778515926365694",
                  "1818759 1 18408889564442232411",
                  "18335252 98 18343301466725133968",
                  "2026 5 18412543202663369607",
                  "20281389 69 9871753498525564499",
                  "20715895 44 8574423236734345134",
                  "21150785 3 16515404070812795599",
                  "21267235 1 18334576863164763561",
                  "21585481 104 15285908097145229607",
                  "21585482 310 18335432287337725255",
                  "21682296 61 18410857677143656835",
                  "23522609 53 18124346889691645000",
                  "246663 6 18060139838613149182",
                  "2838139 119 8142083139351357523",
                  "3004659 81 17676483973304614705",
                  "312425 54 16343407497187550102",
                  "33532 11 18060135435839505078",
                  "335352 9 18040988541640161141",
                  "3627633 1 18336827481467972981",
                  "397638 26 11312054348715473975",
                  "4340502 62 15051735300061359740",
                  "437815 12 18409167727418597361",
                  "46194498 28 18408039611868065668",
                  "465052 167 18202284693473060164",
                  "5104073 3 12894813401488559767",
                  "5385378 56 11527957737875651708",
                  "543368 44 10953733401318986911",
                  "563151 248 16558743529445930335",
                  "5718773 13 18265893562996872202",
                  "5758199 1 9727638323899223517",
                  "58902169 19 14779268631013364778",
                  "59755656 215 18259982656461535915",
                  "6058803 2 13540169659990015928",
                  "636775 8 18333740125619787134",
                  "999808 66 18411987966349314219"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 47808, 10, -2 },
                  { 2464, 10, -2 },
                  { 236, 10, -2 },
                  { 111, 10, -2 },
                  { 927, 10, -2 },
                  { 49, 10, -2 },
                  { 1, 10, -2 },
                  { -1947, 10, -2 },
                  { 414, 10, -2 },
                  { -65, 10, -2 },
                  { 54, 10, -2 },
                  { -39, 10, -2 },
                  { -2, 10, -1 },
                  { 213, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 1033357, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2595, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              4,
              85,
              12,
              71,
              25,
              51,
              18,
              55,
              23,
              59,
              68,
              84,
              37,
              3,
              28,
              60,
              43,
              17,
              26,
              35,
              72,
              40,
              78,
              66,
              54,
              27,
              2,
              81,
              29,
              86,
              22,
              69,
              31,
              80,
              33,
              1,
              53,
              38,
              62,
              74,
              19,
              75,
              56,
              46,
              21,
              61,
              24,
              49,
              58,
              48,
              45,
              11,
              50,
              41,
              87,
              20,
              30,
              10,
              47,
              57,
              77,
              5,
              15,
              36,
              6,
              16,
              65,
              42,
              32,
              76,
              52,
              70,
              7,
              9,
              82,
              79,
              67,
              34,
              14,
              44,
              8,
              39,
              73,
              83,
              63,
              13,
              64
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "40",
          "1 -0.57",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.18",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.18",
          "2 -0.55",
          "20 0.34",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.16",
          "27 0.15",
          "28 0.37",
          "29 0.15",
          "3 -0.62",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 0.2",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "5 0.12",
          "6 -0.14",
          "7 0.57",
          "8 0.03",
          "9 -0.15"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        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 {
          "6",
          "1 1 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "6 3 20 21 22 23 24 rings",
          "6 5 8 9 10 11 14 rings",
          "6 6 12 13 16 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}