PC-Compounds ::= {
  {
    id {
      id cid 442072
    },
    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,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        15,
        15,
        15,
        16,
        17,
        17,
        19,
        19,
        20
      },
      aid2 {
        18,
        5,
        8,
        15,
        14,
        16,
        33,
        18,
        36,
        37,
        6,
        7,
        21,
        11,
        13,
        10,
        22,
        23,
        9,
        24,
        25,
        13,
        18,
        26,
        12,
        16,
        12,
        17,
        14,
        27,
        19,
        28,
        29,
        30,
        31,
        20,
        32,
        20,
        34,
        35
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 2,
        top 6,
        bottom 7,
        below 21,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 8,
        top 13,
        bottom 18,
        below 26,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { -4141, 10, -3 },
              { -16985, 10, -4 },
              { 41359, 10, -4 },
              { -43353, 10, -4 },
              { -4241, 10, -4 },
              { -3889, 10, -4 },
              { 7888, 10, -4 },
              { -28568, 10, -4 },
              { -28275, 10, -4 },
              { 20572, 10, -4 },
              { 9114, 10, -4 },
              { 20189, 10, -4 },
              { -14936, 10, -4 },
              { 33167, 10, -4 },
              { -18504, 10, -4 },
              { 33811, 10, -4 },
              { 11657, 10, -4 },
              { -3829, 10, -3 },
              { 35877, 10, -4 },
              { 24817, 10, -4 },
              { -3345, 10, -4 },
              { 8976, 10, -4 },
              { 6164, 10, -4 },
              { -37906, 10, -4 },
              { -28768, 10, -4 },
              { -30721, 10, -4 },
              { -14456, 10, -4 },
              { -28113, 10, -4 },
              { -10872, 10, -4 },
              { -18026, 10, -4 },
              { 38611, 10, -4 },
              { 3496, 10, -4 },
              { 51456, 10, -4 },
              { 46013, 10, -4 },
              { 26513, 10, -4 },
              { -50178, 10, -4 },
              { -40524, 10, -4 }
            },
            y {
              { 10827, 10, -4 },
              { -19932, 10, -4 },
              { -5985, 10, -4 },
              { 2005, 10, -3 },
              { -13313, 10, -4 },
              { 1862, 10, -4 },
              { -21324, 10, -4 },
              { -11597, 10, -4 },
              { 1568, 10, -4 },
              { -13698, 10, -4 },
              { 8853, 10, -4 },
              { 311, 10, -4 },
              { 8346, 10, -4 },
              { 5058, 10, -4 },
              { -33182, 10, -4 },
              { -17413, 10, -4 },
              { 22533, 10, -4 },
              { 11084, 10, -4 },
              { 18662, 10, -4 },
              { 27289, 10, -4 },
              { -13728, 10, -4 },
              { -30997, 10, -4 },
              { -23258, 10, -4 },
              { -16797, 10, -4 },
              { -9958, 10, -4 },
              { -365, 10, -4 },
              { 18772, 10, -4 },
              { -37642, 10, -4 },
              { -4015, 10, -3 },
              { -32768, 10, -4 },
              { -27051, 10, -4 },
              { 29685, 10, -4 },
              { -5749, 10, -4 },
              { 22436, 10, -4 },
              { 37964, 10, -4 },
              { 2702, 10, -3 },
              { 20115, 10, -4 }
            },
            z {
              { -12119, 10, -4 },
              { 1306, 10, -4 },
              { 343, 10, -4 },
              { 8871, 10, -4 },
              { -2673, 10, -4 },
              { 856, 10, -4 },
              { 3363, 10, -4 },
              { -2231, 10, -4 },
              { 5572, 10, -4 },
              { 1916, 10, -4 },
              { -203, 10, -4 },
              { 359, 10, -4 },
              { 4942, 10, -4 },
              { -576, 10, -4 },
              { -4795, 10, -4 },
              { 1883, 10, -4 },
              { -1763, 10, -4 },
              { -239, 10, -4 },
              { -2121, 10, -4 },
              { -2691, 10, -4 },
              { -13647, 10, -4 },
              { -1669, 10, -4 },
              { 14031, 10, -4 },
              { 301, 10, -4 },
              { -13097, 10, -4 },
              { 16097, 10, -4 },
              { 7978, 10, -4 },
              { -197, 10, -3 },
              { -1212, 10, -4 },
              { -15735, 10, -4 },
              { 2835, 10, -4 },
              { -2389, 10, -4 },
              { -8, 10, -4 },
              { -2859, 10, -4 },
              { -392, 10, -3 },
              { 6078, 10, -4 },
              { 18618, 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 "0006BED800000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 508179, 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 { 45915, 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 17113540312596538411",
                  "10608611 8 18336827597087847112",
                  "10616163 171 18268433623159998806",
                  "10756046 5 18339920527628931711",
                  "10863032 1 18340487871560451028",
                  "10967382 1 18337954472268835538",
                  "1100329 8 18409729534815856914",
                  "11132069 177 18411131437968837394",
                  "11471102 20 18336543833178625252",
                  "11578080 2 17129853078984688923",
                  "116883 192 18126854794146003414",
                  "12500047 106 18412258471451783313",
                  "12507560 14 18195804068453720082",
                  "12553582 1 18192142703687534298",
                  "13140716 1 18409444804348608666",
                  "13583140 156 17676487220716453475",
                  "14178342 30 18267287919480474128",
                  "14223421 5 18121784090788757514",
                  "14790565 3 18194416506492245268",
                  "15099037 51 18338237059557796886",
                  "15196674 1 18410293631340669786",
                  "15420108 30 15899275906812386832",
                  "15442244 35 18410855469034704986",
                  "15475509 8 17554919597137169316",
                  "15536298 74 18342460387163088456",
                  "1601671 61 18337394846852222996",
                  "16945 1 18340495473668558122",
                  "17492 89 18339080513831445514",
                  "18186145 218 18412268319706304549",
                  "19591789 44 17762906463653251742",
                  "20510252 161 17765721612446174257",
                  "20645477 70 18411139108379455902",
                  "20739085 24 17834982779184552529",
                  "21267235 1 18411146856537900698",
                  "21501502 16 18337670948571684110",
                  "22094290 62 18409446968563674072",
                  "221490 88 18264215871181704690",
                  "22393880 68 18269002058298295396",
                  "23184049 59 18336271132709350009",
                  "23227448 37 18410854403914613831",
                  "2334 1 18194403514014967706",
                  "23402539 116 18128527185222161998",
                  "23558518 356 18044095884946785042",
                  "23559900 14 18272933826253831888",
                  "238 59 17611703922440551717",
                  "2748010 2 18338241586600954814",
                  "335352 9 18338518534692691870",
                  "34934 24 18408880724950702522",
                  "350125 39 18337960111708685779",
                  "352729 6 18272094893949068163",
                  "474 4 18269277851117513393",
                  "5104073 3 18408886251982704640",
                  "543358 83 18410015412202480996",
                  "5939293 188 18411417293907245704",
                  "633830 44 18058174934125252605",
                  "69090 78 18410007719863137443",
                  "7164475 11 18198053892482515015",
                  "7364860 26 18341334495888417400",
                  "74978 22 18411419539710794503",
                  "7832392 63 18411418427625559610",
                  "8272917 22 18126008161634427005",
                  "84936 182 18127690637537046384",
                  "9709674 26 18340773735830805742",
                  "9981440 41 17832137604349370776"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 39078, 10, -2 },
                  { 75, 10, -1 },
                  { 321, 10, -2 },
                  { 75, 10, -2 },
                  { 233, 10, -2 },
                  { 78, 10, -2 },
                  { -3, 10, -2 },
                  { -283, 10, -2 },
                  { -18, 10, -2 },
                  { 2, 10, -1 },
                  { -22, 10, -2 },
                  { 41, 10, -2 },
                  { -1, 10, -1 },
                  { -64, 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 { 874197, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2073, 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 "2010.05.05"
            },
            value ivec {
              2,
              5,
              1,
              6,
              3,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "27",
          "1 -0.57",
          "10 -0.18",
          "11 0.03",
          "13 -0.29",
          "14 -0.15",
          "15 0.27",
          "16 -0.3",
          "17 -0.15",
          "18 0.57",
          "19 -0.15",
          "2 -0.81",
          "20 -0.15",
          "27 0.15",
          "3 0.03",
          "31 0.15",
          "32 0.15",
          "33 0.27",
          "34 0.15",
          "35 0.15",
          "36 0.37",
          "37 0.37",
          "4 -0.8",
          "5 0.41",
          "6 -0.17",
          "7 0.18",
          "8 0.27",
          "9 0.2"
        }
      },
      {
        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 { 18, 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 1 acceptor",
          "1 2 cation",
          "1 3 cation",
          "1 3 donor",
          "1 4 donor",
          "5 3 10 12 14 16 rings",
          "6 11 12 14 17 19 20 rings",
          "6 2 5 6 8 9 13 rings",
          "6 5 6 7 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 20,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}