PC-Compounds ::= {
  {
    id {
      id cid 3835198
    },
    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
      },
      element {
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        20,
        20,
        20,
        21,
        21,
        21
      },
      aid2 {
        18,
        20,
        19,
        21,
        4,
        5,
        22,
        9,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        23,
        14,
        24,
        15,
        25,
        16,
        26,
        17,
        27,
        18,
        28,
        18,
        29,
        19,
        30,
        19,
        31,
        32,
        33,
        34,
        35,
        36,
        37
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { -41928, 10, -4 },
              { 41425, 10, -4 },
              { -10664, 10, -4 },
              { -714, 10, -4 },
              { -6357, 10, -4 },
              { 7342, 10, -4 },
              { -15531, 10, -4 },
              { 16108, 10, -4 },
              { 10274, 10, -4 },
              { -19972, 10, -4 },
              { -19955, 10, -4 },
              { 20362, 10, -4 },
              { 20361, 10, -4 },
              { -2884, 10, -3 },
              { -28824, 10, -4 },
              { 28871, 10, -4 },
              { 2887, 10, -3 },
              { -33266, 10, -4 },
              { 33125, 10, -4 },
              { -46072, 10, -4 },
              { 45383, 10, -4 },
              { -20201, 10, -4 },
              { 19931, 10, -4 },
              { -16604, 10, -4 },
              { -16582, 10, -4 },
              { 17128, 10, -4 },
              { 17134, 10, -4 },
              { -31885, 10, -4 },
              { -32236, 10, -4 },
              { 31786, 10, -4 },
              { 32148, 10, -4 },
              { -51657, 10, -4 },
              { -37628, 10, -4 },
              { -52937, 10, -4 },
              { 368, 10, -2 },
              { 51217, 10, -4 },
              { 51961, 10, -4 }
            },
            y {
              { 24039, 10, -4 },
              { 245, 10, -2 },
              { -31741, 10, -4 },
              { -40721, 10, -4 },
              { -18873, 10, -4 },
              { -19509, 10, -4 },
              { -7803, 10, -4 },
              { -8203, 10, -4 },
              { -33173, 10, -4 },
              { -1149, 10, -4 },
              { -376, 10, -3 },
              { -1407, 10, -4 },
              { -4007, 10, -4 },
              { 9553, 10, -4 },
              { 6944, 10, -4 },
              { 9581, 10, -4 },
              { 6982, 10, -4 },
              { 13601, 10, -4 },
              { 13776, 10, -4 },
              { 30386, 10, -4 },
              { 30986, 10, -4 },
              { -35127, 10, -4 },
              { -38002, 10, -4 },
              { -4185, 10, -4 },
              { -884, 10, -3 },
              { -455, 10, -3 },
              { -9187, 10, -4 },
              { 14276, 10, -4 },
              { 10051, 10, -4 },
              { 14399, 10, -4 },
              { 10206, 10, -4 },
              { 23512, 10, -4 },
              { 35025, 10, -4 },
              { 38453, 10, -4 },
              { 35334, 10, -4 },
              { 24308, 10, -4 },
              { 39281, 10, -4 }
            },
            z {
              { 3856, 10, -4 },
              { 3856, 10, -4 },
              { -2225, 10, -4 },
              { -3206, 10, -4 },
              { -831, 10, -4 },
              { -909, 10, -4 },
              { 376, 10, -4 },
              { 315, 10, -4 },
              { -2392, 10, -4 },
              { -11048, 10, -4 },
              { 12969, 10, -4 },
              { -11099, 10, -4 },
              { 1292, 10, -3 },
              { -9879, 10, -4 },
              { 14138, 10, -4 },
              { -9909, 10, -4 },
              { 14109, 10, -4 },
              { 2714, 10, -4 },
              { 2694, 10, -4 },
              { -8231, 10, -4 },
              { -8219, 10, -4 },
              { -2586, 10, -4 },
              { -292, 10, -3 },
              { -20934, 10, -4 },
              { 21974, 10, -4 },
              { -20996, 10, -4 },
              { 21921, 10, -4 },
              { -19156, 10, -4 },
              { 23976, 10, -4 },
              { -1918, 10, -3 },
              { 23955, 10, -4 },
              { -14676, 10, -4 },
              { -1344, 10, -3 },
              { -5457, 10, -4 },
              { -13452, 10, -4 },
              { -1465, 10, -3 },
              { -5426, 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 "003A853E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 740783, 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 { 35522, 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 {
                  "10165383 225 17979679780572991299",
                  "10498660 4 18343022185670304793",
                  "10937287 8 18411418418724798013",
                  "11477941 20 17118610706062297732",
                  "11640471 11 18339061757513227626",
                  "11725454 13 16953061303242966335",
                  "12107183 9 18335687348776911712",
                  "12173636 292 18339922735321100215",
                  "12363563 72 9151175341769379464",
                  "12403259 327 16660649496944792977",
                  "12553582 1 8718548358394271472",
                  "12633257 1 15285645433872197312",
                  "12788726 201 18052239980537991967",
                  "13134695 92 17688870835111969839",
                  "13140716 1 18335420127741887474",
                  "13590594 115 17042332636292556201",
                  "13878862 14 17686889532977267293",
                  "13965767 371 18113611253545866788",
                  "14123255 52 18410859862517470276",
                  "14142880 1 18115864273172007309",
                  "14251764 75 18340782467726711185",
                  "14468879 13 18260835873706486345",
                  "14957384 54 18261383464682751096",
                  "15342168 16 18410008806606310813",
                  "16988056 13 17688302396132276900",
                  "17134986 127 18411704244624438958",
                  "1741750 31 18339922731310949834",
                  "17974551 9 15216921365721342316",
                  "1813 80 16979560452242870239",
                  "18785283 64 18265055725855229171",
                  "19765921 60 18059562577739241291",
                  "20291156 8 9151175363212482976",
                  "20510252 161 18125441070805492394",
                  "20600515 1 17333392579659031255",
                  "21304303 282 17698682035006487934",
                  "21475661 188 17754165385025933229",
                  "21524375 3 18408037424769693914",
                  "21864079 5 18409731767914137388",
                  "2255824 54 18054788386513995727",
                  "22907989 373 17979623864562550814",
                  "23557571 272 17693947697236033606",
                  "23558518 356 18337095826486787203",
                  "23559900 14 17976823086930790699",
                  "238 59 18127980706668930123",
                  "27216 239 18188495803584471001",
                  "350125 39 18411709789280181090",
                  "474 4 18267576923503205761",
                  "49207404 50 18189349995728884227",
                  "495365 180 18194957453280073721",
                  "5048184 11 18411981377225923365",
                  "633830 44 17702122295521115129",
                  "6442390 28 18269858534680202699",
                  "7471813 234 17339262425878821099",
                  "7808743 9 18266181823631455416",
                  "81228 2 17835812163118705754",
                  "84936 182 18129092338546599321",
                  "9981440 41 18410283727119640731"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 41047, 10, -2 },
                  { 793, 10, -2 },
                  { 431, 10, -2 },
                  { 128, 10, -2 },
                  { 98, 10, -2 },
                  { 22, 10, -1 },
                  { 24, 10, -2 },
                  { -1139, 10, -2 },
                  { -31, 10, -2 },
                  { -5, 10, -1 },
                  { -105, 10, -2 },
                  { 1, 10, -2 },
                  { -32, 10, -2 },
                  { 3, 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 { 901101, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2248, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              14,
              11,
              2,
              12,
              13,
              3,
              8,
              6,
              10,
              5,
              9,
              4,
              7
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "31",
          "1 -0.36",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 0.08",
          "19 0.08",
          "2 -0.36",
          "20 0.28",
          "21 0.28",
          "22 0.27",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 0.3",
          "30 0.15",
          "31 0.15",
          "4 -0.71",
          "5 -0.2",
          "6 -0.05",
          "7 0.05",
          "8 0.05",
          "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 { 4, 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 2 acceptor",
          "1 3 donor",
          "1 4 acceptor",
          "5 3 4 5 6 9 rings",
          "6 7 10 11 14 15 18 rings",
          "6 8 12 13 16 17 19 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      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 2
    }
  }
}