PC-Compounds ::= {
  {
    id {
      id cid 6890120
    },
    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
      },
      element {
        o,
        n,
        n,
        n,
        n,
        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,
        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,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        16,
        18,
        20,
        22,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        30,
        30,
        31,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35
      },
      aid2 {
        17,
        14,
        17,
        18,
        7,
        19,
        21,
        18,
        19,
        20,
        23,
        21,
        24,
        27,
        9,
        11,
        15,
        10,
        36,
        37,
        12,
        38,
        39,
        14,
        40,
        41,
        13,
        42,
        43,
        15,
        44,
        45,
        46,
        47,
        48,
        17,
        19,
        20,
        22,
        21,
        49,
        50,
        51,
        24,
        25,
        26,
        28,
        52,
        29,
        53,
        30,
        54,
        29,
        55,
        56,
        31,
        32,
        33,
        57,
        34,
        58,
        35,
        59,
        35,
        60,
        61
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 7,
        ltop -1,
        lbottom 3,
        right 27,
        rtop 30,
        rbottom 54,
        parity same,
        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,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61
        },
        conformers {
          {
            x {
              { 2408, 10, -3 },
              { 2463, 10, -3 },
              { -15153, 10, -4 },
              { 4341, 10, -4 },
              { -6013, 10, -4 },
              { -30099, 10, -4 },
              { -24204, 10, -4 },
              { 61652, 10, -4 },
              { 67357, 10, -4 },
              { 82564, 10, -4 },
              { 46765, 10, -4 },
              { 89375, 10, -4 },
              { 8433, 10, -3 },
              { 39119, 10, -4 },
              { 69461, 10, -4 },
              { 4131, 10, -4 },
              { 18419, 10, -4 },
              { 17265, 10, -4 },
              { -1664, 10, -4 },
              { -6163, 10, -4 },
              { -18003, 10, -4 },
              { 24972, 10, -4 },
              { -17961, 10, -4 },
              { -29908, 10, -4 },
              { -18617, 10, -4 },
              { -41914, 10, -4 },
              { -36454, 10, -4 },
              { -3072, 10, -3 },
              { -42418, 10, -4 },
              { -46846, 10, -4 },
              { -59574, 10, -4 },
              { -43613, 10, -4 },
              { -69389, 10, -4 },
              { -5343, 10, -3 },
              { -66317, 10, -4 },
              { 62795, 10, -4 },
              { 64829, 10, -4 },
              { 85097, 10, -4 },
              { 86316, 10, -4 },
              { 43621, 10, -4 },
              { 44015, 10, -4 },
              { 87385, 10, -4 },
              { 100241, 10, -4 },
              { 87281, 10, -4 },
              { 89133, 10, -4 },
              { 42007, 10, -4 },
              { 41833, 10, -4 },
              { 65023, 10, -4 },
              { 33184, 10, -4 },
              { 1833, 10, -3 },
              { 28871, 10, -4 },
              { -9526, 10, -4 },
              { -51201, 10, -4 },
              { -39719, 10, -4 },
              { -30968, 10, -4 },
              { -51916, 10, -4 },
              { -62089, 10, -4 },
              { -33661, 10, -4 },
              { -79424, 10, -4 },
              { -51042, 10, -4 },
              { -7396, 10, -3 }
            },
            y {
              { -18052, 10, -4 },
              { 5541, 10, -4 },
              { 4624, 10, -4 },
              { 18336, 10, -4 },
              { -29275, 10, -4 },
              { -14345, 10, -4 },
              { 14559, 10, -4 },
              { 5834, 10, -4 },
              { -5561, 10, -4 },
              { -6895, 10, -4 },
              { 5826, 10, -4 },
              { 6715, 10, -4 },
              { 16038, 10, -4 },
              { 5842, 10, -4 },
              { 15451, 10, -4 },
              { -6214, 10, -4 },
              { -7203, 10, -4 },
              { 17595, 10, -4 },
              { 6258, 10, -4 },
              { -15762, 10, -4 },
              { -8777, 10, -4 },
              { 3056, 10, -3 },
              { -35162, 10, -4 },
              { -27752, 10, -4 },
              { -49061, 10, -4 },
              { -34619, 10, -4 },
              { 12779, 10, -4 },
              { -55799, 10, -4 },
              { -48547, 10, -4 },
              { 23168, 10, -4 },
              { 20721, 10, -4 },
              { 35105, 10, -4 },
              { 30532, 10, -4 },
              { 44915, 10, -4 },
              { 42627, 10, -4 },
              { -15034, 10, -4 },
              { -4036, 10, -4 },
              { -1167, 10, -3 },
              { -13466, 10, -4 },
              { 14294, 10, -4 },
              { -311, 10, -3 },
              { 11202, 10, -4 },
              { 556, 10, -3 },
              { 26314, 10, -4 },
              { 13468, 10, -4 },
              { 1447, 10, -3 },
              { -2991, 10, -4 },
              { 23407, 10, -4 },
              { 30845, 10, -4 },
              { 38993, 10, -4 },
              { 31864, 10, -4 },
              { -54915, 10, -4 },
              { -29084, 10, -4 },
              { 3788, 10, -4 },
              { -66653, 10, -4 },
              { -53668, 10, -4 },
              { 1134, 10, -3 },
              { 37132, 10, -4 },
              { 28752, 10, -4 },
              { 54335, 10, -4 },
              { 50265, 10, -4 }
            },
            z {
              { -4976, 10, -4 },
              { -483, 10, -3 },
              { 398, 10, -4 },
              { -2028, 10, -4 },
              { -1155, 10, -4 },
              { 218, 10, -3 },
              { 1695, 10, -4 },
              { 4617, 10, -4 },
              { -3457, 10, -4 },
              { -2279, 10, -4 },
              { 6463, 10, -4 },
              { -3083, 10, -4 },
              { 7933, 10, -4 },
              { -6732, 10, -4 },
              { 9841, 10, -4 },
              { -2255, 10, -4 },
              { -4138, 10, -4 },
              { -3734, 10, -4 },
              { -1365, 10, -4 },
              { -998, 10, -4 },
              { 637, 10, -4 },
              { -4612, 10, -4 },
              { 36, 10, -3 },
              { 2015, 10, -4 },
              { 298, 10, -4 },
              { 3529, 10, -4 },
              { -2405, 10, -4 },
              { 182, 10, -3 },
              { 3443, 10, -4 },
              { -918, 10, -4 },
              { -5763, 10, -4 },
              { 5288, 10, -4 },
              { -4357, 10, -4 },
              { 6694, 10, -4 },
              { 1871, 10, -4 },
              { -343, 10, -4 },
              { -1402, 10, -3 },
              { 7274, 10, -4 },
              { -10206, 10, -4 },
              { 12669, 10, -4 },
              { 12227, 10, -4 },
              { -129, 10, -2 },
              { -2259, 10, -4 },
              { 5526, 10, -4 },
              { 1745, 10, -3 },
              { -12807, 10, -4 },
              { -12632, 10, -4 },
              { 15769, 10, -4 },
              { 2557, 10, -4 },
              { -2458, 10, -4 },
              { -14746, 10, -4 },
              { -964, 10, -4 },
              { 4813, 10, -4 },
              { -7878, 10, -4 },
              { 1736, 10, -4 },
              { 464, 10, -3 },
              { -10625, 10, -4 },
              { 9131, 10, -4 },
              { -8111, 10, -4 },
              { 11545, 10, -4 },
              { 2968, 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 "0069228800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 901376, 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 { 51042, 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 {
                  "10050765 1 18265616670623743812",
                  "10190206 1 18340475721957970439",
                  "10411042 1 17977947122833097211",
                  "10940486 97 18261116304542206316",
                  "11007060 377 18271531901351604321",
                  "11136131 41 17899696761320881459",
                  "11297750 10 17984696990191784697",
                  "11443803 9 18259981540502833385",
                  "11445158 3 14201699557834968934",
                  "12107183 9 18334007264480772312",
                  "12788726 201 18045217408814488851",
                  "12925494 130 18341607101757701122",
                  "12977781 61 17987821643013593294",
                  "13008946 267 17764595317798726441",
                  "13248334 5 17690279305734513691",
                  "13540713 4 18201173078448804462",
                  "13540713 5 17896612871628660828",
                  "138480 1 17184753494831257727",
                  "14394314 77 18260263050124404488",
                  "14415360 78 18264475214202852949",
                  "14790565 3 18266182730217474181",
                  "14937079 2 17977667511708532750",
                  "15439362 3 18196935461634316471",
                  "15530121 191 17985544701601476528",
                  "15890870 6 18338796698582809757",
                  "15927050 60 18338795620013184079",
                  "19301679 30 18049164667873991714",
                  "19319366 153 18054503618051599981",
                  "21424621 283 18269553853773586993",
                  "21639891 77 18130227185028712129",
                  "23522609 53 17749688375983925188",
                  "23929065 36 18269260439003564979",
                  "335352 9 18410011018535801452",
                  "3504750 166 17984425402046257319",
                  "3534868 343 17396988332256964605",
                  "4073 2 18411418419505038966",
                  "4144715 1 18265899236711369832",
                  "4403749 210 18335702707363956793",
                  "4409770 3 18336826494357782211",
                  "563151 97 18053948346993860881",
                  "6009941 240 18343301466582962680",
                  "6376802 90 18341621403572204526",
                  "6669772 16 18268995276460649663",
                  "6691757 9 18413393116070562825",
                  "6698420 124 18199756846946787929",
                  "9831232 110 18271257063007039862",
                  "9896288 288 18334860549554481187",
                  "9961470 85 18268993098917803402"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 68453, 10, -2 },
                  { 2157, 10, -2 },
                  { 725, 10, -2 },
                  { 77, 10, -2 },
                  { 4372, 10, -2 },
                  { 72, 10, -1 },
                  { -4, 10, -2 },
                  { -189, 10, -1 },
                  { -189, 10, -2 },
                  { -2009, 10, -2 },
                  { -97, 10, -2 },
                  { 37, 10, -2 },
                  { -21, 10, -2 },
                  { 78, 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 { 1526312, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3579, 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,
              8,
              4,
              9,
              6,
              12,
              10,
              3,
              7,
              15,
              2,
              5,
              14,
              11,
              16,
              13
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "44",
          "1 -0.57",
          "11 0.14",
          "13 0.14",
          "14 0.3",
          "15 -0.29",
          "16 -0.09",
          "17 0.72",
          "18 0.45",
          "19 -0.03",
          "2 -0.42",
          "20 0.26",
          "21 0.11",
          "22 0.06",
          "23 0.31",
          "24 0.31",
          "25 -0.15",
          "26 -0.15",
          "27 0.3",
          "28 -0.15",
          "29 -0.15",
          "3 0.51",
          "30 0.09",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "4 -0.58",
          "48 0.15",
          "5 -0.57",
          "52 0.15",
          "53 0.15",
          "54 0.06",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.57",
          "60 0.15",
          "61 0.15",
          "7 -0.65",
          "8 -0.28",
          "9 0.14"
        }
      },
      {
        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 { 58, 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 {
          "10",
          "1 1 acceptor",
          "1 5 acceptor",
          "1 7 acceptor",
          "3 3 6 21 cation",
          "5 3 16 19 20 21 rings",
          "6 2 4 16 17 18 19 rings",
          "6 23 24 25 26 28 29 rings",
          "6 30 31 32 33 34 35 rings",
          "6 5 6 20 21 23 24 rings",
          "6 8 9 10 12 13 15 rings"
        }
      }
    },
    count {
      heavy-atom 35,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}