PC-Compounds ::= {
  {
    id {
      id cid 4748
    },
    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
      },
      element {
        cl,
        s,
        o,
        n,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        27
      },
      aid2 {
        24,
        18,
        19,
        15,
        50,
        7,
        8,
        11,
        9,
        10,
        13,
        14,
        16,
        17,
        9,
        28,
        29,
        10,
        30,
        31,
        32,
        33,
        34,
        35,
        12,
        36,
        37,
        14,
        38,
        39,
        15,
        40,
        41,
        42,
        43,
        44,
        45,
        18,
        20,
        19,
        21,
        22,
        23,
        24,
        46,
        25,
        47,
        26,
        48,
        27,
        49,
        26,
        27,
        51,
        52,
        53
      },
      order {
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        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,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53
        },
        conformers {
          {
            x {
              { 22203, 10, -4 },
              { 50903, 10, -4 },
              { -88792, 10, -4 },
              { -26932, 10, -4 },
              { -53185, 10, -4 },
              { 22057, 10, -4 },
              { -38905, 10, -4 },
              { -28808, 10, -4 },
              { -51316, 10, -4 },
              { -41215, 10, -4 },
              { -15113, 10, -4 },
              { -2352, 10, -4 },
              { -65012, 10, -4 },
              { 10459, 10, -4 },
              { -77551, 10, -4 },
              { 2898, 10, -3 },
              { 25041, 10, -4 },
              { 42034, 10, -4 },
              { 37705, 10, -4 },
              { 23063, 10, -4 },
              { 15452, 10, -4 },
              { 48823, 10, -4 },
              { 40587, 10, -4 },
              { 29838, 10, -4 },
              { 18352, 10, -4 },
              { 42742, 10, -4 },
              { 30943, 10, -4 },
              { -40479, 10, -4 },
              { -37639, 10, -4 },
              { -20506, 10, -4 },
              { -29654, 10, -4 },
              { -5967, 10, -3 },
              { -50446, 10, -4 },
              { -39651, 10, -4 },
              { -42478, 10, -4 },
              { -16259, 10, -4 },
              { -13884, 10, -4 },
              { -1629, 10, -4 },
              { -3198, 10, -4 },
              { -64146, 10, -4 },
              { -6617, 10, -3 },
              { 11831, 10, -4 },
              { 9482, 10, -4 },
              { -79, 10, -1 },
              { -77585, 10, -4 },
              { 13043, 10, -4 },
              { 5497, 10, -4 },
              { 5895, 10, -3 },
              { 50405, 10, -4 },
              { -96675, 10, -4 },
              { 10763, 10, -4 },
              { 48188, 10, -4 },
              { 3326, 10, -3 }
            },
            y {
              { -48841, 10, -4 },
              { 7149, 10, -4 },
              { -1118, 10, -4 },
              { -4739, 10, -4 },
              { 3041, 10, -4 },
              { 2112, 10, -4 },
              { -7072, 10, -4 },
              { 7002, 10, -4 },
              { -8705, 10, -4 },
              { 5355, 10, -4 },
              { -3144, 10, -4 },
              { -1352, 10, -4 },
              { 1463, 10, -4 },
              { -114, 10, -4 },
              { 222, 10, -4 },
              { -9333, 10, -4 },
              { 15496, 10, -4 },
              { -8295, 10, -4 },
              { 18993, 10, -4 },
              { -22155, 10, -4 },
              { 25817, 10, -4 },
              { -19665, 10, -4 },
              { 32268, 10, -4 },
              { -33415, 10, -4 },
              { 38985, 10, -4 },
              { -32174, 10, -4 },
              { 42219, 10, -4 },
              { 1176, 10, -4 },
              { -16238, 10, -4 },
              { 8286, 10, -4 },
              { 16195, 10, -4 },
              { -10023, 10, -4 },
              { -17884, 10, -4 },
              { -2904, 10, -4 },
              { 14513, 10, -4 },
              { 5396, 10, -4 },
              { -12089, 10, -4 },
              { -9762, 10, -4 },
              { 739, 10, -3 },
              { -7224, 10, -4 },
              { 10192, 10, -4 },
              { -8985, 10, -4 },
              { 8016, 10, -4 },
              { 9095, 10, -4 },
              { -8674, 10, -4 },
              { -23793, 10, -4 },
              { 24223, 10, -4 },
              { -18889, 10, -4 },
              { 35, 10, -1 },
              { -1716, 10, -4 },
              { 46691, 10, -4 },
              { -4081, 10, -3 },
              { 5244, 10, -3 }
            },
            z {
              { -2752, 10, -4 },
              { -3992, 10, -4 },
              { -11046, 10, -4 },
              { 6765, 10, -4 },
              { -2514, 10, -4 },
              { 6447, 10, -4 },
              { 14933, 10, -4 },
              { -1846, 10, -4 },
              { 6091, 10, -4 },
              { -10691, 10, -4 },
              { 15215, 10, -4 },
              { 6933, 10, -4 },
              { -10955, 10, -4 },
              { 15175, 10, -4 },
              { -2448, 10, -4 },
              { 1742, 10, -4 },
              { 2838, 10, -4 },
              { -3457, 10, -4 },
              { -225, 10, -3 },
              { 1692, 10, -4 },
              { 3809, 10, -4 },
              { -8188, 10, -4 },
              { -5887, 10, -4 },
              { -3069, 10, -4 },
              { 133, 10, -4 },
              { -7986, 10, -4 },
              { -4692, 10, -4 },
              { 22018, 10, -4 },
              { 20824, 10, -4 },
              { -8845, 10, -4 },
              { 4102, 10, -4 },
              { 13025, 10, -4 },
              { 12, 10, -3 },
              { -17764, 10, -4 },
              { -16595, 10, -4 },
              { 22018, 10, -4 },
              { 21449, 10, -4 },
              { -54, 10, -4 },
              { 494, 10, -4 },
              { -17619, 10, -4 },
              { -17513, 10, -4 },
              { 21498, 10, -4 },
              { 22498, 10, -4 },
              { 3806, 10, -4 },
              { 3885, 10, -4 },
              { 5528, 10, -4 },
              { 7799, 10, -4 },
              { -12094, 10, -4 },
              { -9702, 10, -4 },
              { -5384, 10, -4 },
              { 1137, 10, -4 },
              { -11702, 10, -4 },
              { -7524, 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 "0000128C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 794894, 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 { 45704, 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 {
                  "10411042 1 18194682554368278886",
                  "10693767 8 18059024891411443630",
                  "11135609 127 18269265923476984713",
                  "11135609 149 18122883366404517614",
                  "11719270 70 18339357569797875264",
                  "12107183 9 17983306924111590329",
                  "12730499 353 18263652916447759800",
                  "13533116 47 18342736326001151873",
                  "1361 2 18411980256297487855",
                  "13773456 30 18338232803282091090",
                  "13911987 19 18191333575278241110",
                  "14117953 113 18411707595658714116",
                  "15183329 4 18411420592621522897",
                  "15483637 11 18123190374783188527",
                  "15484559 13 18340777017955732790",
                  "15950262 2 15215867214139265006",
                  "16989378 47 17487365714606927806",
                  "17844677 252 18411706452712473657",
                  "17899979 129 18337398256687887356",
                  "19311894 1 17761207713820024153",
                  "20157964 124 18410574015601486989",
                  "20642791 105 17694500743574677656",
                  "20645477 70 18408890641845585930",
                  "21033648 29 17386568106152490569",
                  "21304303 282 16979532346514545488",
                  "221357 26 18335419041378866589",
                  "22289505 5 18333731329753546808",
                  "23522609 53 17774463650065303097",
                  "23559900 14 18410011048404938995",
                  "25147074 1 17774174417986836921",
                  "255183 451 18128543660949344742",
                  "3004659 81 18131064909899753115",
                  "34797466 226 18333445457320603537",
                  "3882209 13 17395555213450728354",
                  "44317340 157 18341050830647204065",
                  "46194498 28 18334853913729067085",
                  "5309563 4 18196376918591907358",
                  "59682541 52 18411411800823344637",
                  "6025842 7 18412263960541157502",
                  "9658208 31 16950288442218109931"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 54055, 10, -2 },
                  { 1696, 10, -2 },
                  { 506, 10, -2 },
                  { 116, 10, -2 },
                  { 4631, 10, -2 },
                  { 64, 10, -2 },
                  { 22, 10, -2 },
                  { 14, 10, -1 },
                  { -667, 10, -2 },
                  { -1138, 10, -2 },
                  { -113, 10, -2 },
                  { 1, 10, 0 },
                  { 12, 10, -2 },
                  { 82, 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 { 112315, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3089, 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 {
              1,
              3,
              61,
              105,
              65,
              25,
              42,
              9,
              100,
              38,
              97,
              21,
              108,
              112,
              35,
              72,
              66,
              45,
              98,
              24,
              49,
              30,
              91,
              103,
              80,
              54,
              67,
              85,
              19,
              37,
              59,
              39,
              87,
              22,
              17,
              50,
              88,
              14,
              83,
              71,
              111,
              7,
              51,
              93,
              41,
              110,
              20,
              104,
              76,
              107,
              47,
              84,
              99,
              69,
              90,
              32,
              102,
              52,
              8,
              96,
              56,
              13,
              57,
              63,
              73,
              62,
              101,
              33,
              68,
              64,
              74,
              60,
              31,
              53,
              29,
              40,
              27,
              5,
              16,
              78,
              86,
              6,
              43,
              46,
              81,
              44,
              106,
              94,
              2,
              4,
              48,
              28,
              109,
              79,
              82,
              26,
              23,
              36,
              92,
              55,
              15,
              10,
              11,
              58,
              70,
              95,
              12,
              75,
              77,
              18,
              34,
              89
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "34",
          "1 -0.18",
          "10 0.27",
          "11 0.27",
          "13 0.27",
          "14 0.37",
          "15 0.28",
          "16 0.1",
          "17 0.1",
          "18 0.1",
          "19 0.1",
          "2 -0.2",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.18",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "3 -0.68",
          "4 -0.81",
          "46 0.15",
          "47 0.15",
          "48 0.15",
          "49 0.15",
          "5 -0.81",
          "50 0.4",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "6 -0.57",
          "7 0.27",
          "8 0.27",
          "9 0.27"
        }
      },
      {
        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 { 76, 10, -1 }
      },
      {
        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 3 acceptor",
          "1 3 donor",
          "1 4 cation",
          "1 5 cation",
          "1 6 cation",
          "6 16 18 20 22 24 26 rings",
          "6 17 19 21 23 25 27 rings",
          "6 2 6 16 17 18 19 rings",
          "6 4 5 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}