PC-Compounds ::= {
  {
    id {
      id cid 217611
    },
    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
      },
      element {
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        16,
        16,
        16
      },
      aid2 {
        3,
        16,
        6,
        7,
        9,
        5,
        7,
        7,
        8,
        6,
        10,
        17,
        18,
        19,
        11,
        12,
        13,
        11,
        20,
        14,
        15,
        21,
        22,
        23,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 3,
        top 6,
        bottom 10,
        below 17,
        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
        },
        conformers {
          {
            x {
              { 13324, 10, -4 },
              { -3308, 10, -4 },
              { 9383, 10, -4 },
              { -13813, 10, -4 },
              { 19113, 10, -4 },
              { 9852, 10, -4 },
              { -3549, 10, -4 },
              { -26716, 10, -4 },
              { -14736, 10, -4 },
              { 272, 10, -2 },
              { -26194, 10, -4 },
              { -3105, 10, -3 },
              { -36833, 10, -4 },
              { 19478, 10, -4 },
              { 40595, 10, -4 },
              { 17255, 10, -4 },
              { 25462, 10, -4 },
              { 12844, 10, -4 },
              { 9575, 10, -4 },
              { -13843, 10, -4 },
              { -35244, 10, -4 },
              { -31773, 10, -4 },
              { -23789, 10, -4 },
              { -40814, 10, -4 },
              { -46827, 10, -4 },
              { -33776, 10, -4 },
              { -37647, 10, -4 },
              { 13585, 10, -4 },
              { 12814, 10, -4 },
              { 26196, 10, -4 },
              { 46383, 10, -4 },
              { 46087, 10, -4 },
              { 26239, 10, -4 },
              { 9131, 10, -4 },
              { 19602, 10, -4 }
            },
            y {
              { -18853, 10, -4 },
              { 10039, 10, -4 },
              { -7616, 10, -4 },
              { -9316, 10, -4 },
              { 2605, 10, -4 },
              { 14115, 10, -4 },
              { -3076, 10, -4 },
              { -1842, 10, -4 },
              { 17529, 10, -4 },
              { 6572, 10, -4 },
              { 12406, 10, -4 },
              { -1486, 10, -4 },
              { -9941, 10, -4 },
              { 11359, 10, -4 },
              { 5885, 10, -4 },
              { -28379, 10, -4 },
              { -686, 10, -4 },
              { 24024, 10, -4 },
              { 14397, 10, -4 },
              { 27568, 10, -4 },
              { 18405, 10, -4 },
              { -11607, 10, -4 },
              { 3998, 10, -4 },
              { 3343, 10, -4 },
              { -5451, 10, -4 },
              { -10583, 10, -4 },
              { -20209, 10, -4 },
              { 20291, 10, -4 },
              { 36, 10, -2 },
              { 14073, 10, -4 },
              { 8783, 10, -4 },
              { 2399, 10, -4 },
              { -25063, 10, -4 },
              { -30313, 10, -4 },
              { -37747, 10, -4 }
            },
            z {
              { 3189, 10, -4 },
              { -6916, 10, -4 },
              { -3714, 10, -4 },
              { 2579, 10, -4 },
              { -7167, 10, -4 },
              { -1189, 10, -3 },
              { -2196, 10, -4 },
              { 3085, 10, -4 },
              { -6957, 10, -4 },
              { 4758, 10, -4 },
              { -2306, 10, -4 },
              { 17796, 10, -4 },
              { -5124, 10, -4 },
              { 16693, 10, -4 },
              { 4787, 10, -4 },
              { -6615, 10, -4 },
              { -15472, 10, -4 },
              { -8308, 10, -4 },
              { -22851, 10, -4 },
              { -10894, 10, -4 },
              { -2349, 10, -4 },
              { 21946, 10, -4 },
              { 23917, 10, -4 },
              { 19018, 10, -4 },
              { -4792, 10, -4 },
              { -15636, 10, -4 },
              { -137, 10, -3 },
              { 14442, 10, -4 },
              { 20576, 10, -4 },
              { 24921, 10, -4 },
              { 13494, 10, -4 },
              { -3895, 10, -4 },
              { -11919, 10, -4 },
              { -13706, 10, -4 },
              { -148, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0003520B00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 470031, 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 { 20398, 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 {
                  "10219947 1 18260828245554053980",
                  "11132069 177 18336260244967118200",
                  "11680986 33 18191588540672172101",
                  "12382932 28 18260827059958775777",
                  "124424 183 16950833795468835951",
                  "12932764 1 18201167567867833575",
                  "13140716 1 18046919452349977731",
                  "14178342 30 18339094794897807395",
                  "14787075 74 16983478450432424587",
                  "15207287 21 18040989695989461387",
                  "15219456 202 18337952273161138526",
                  "15309172 13 18338517546707730152",
                  "15775835 57 18202566197902611979",
                  "16945 1 18334870445152991901",
                  "18186145 218 17989492939632148064",
                  "19049666 15 18194962933310391676",
                  "200 152 18342446080669217445",
                  "20511035 2 18120938308807086117",
                  "20525323 117 18334573542791033805",
                  "20715346 28 18262243205344499325",
                  "21501502 16 18265889168448054667",
                  "21524375 3 18059570368920588478",
                  "21730867 7 18272651238094744378",
                  "232386 152 16515409581229346114",
                  "2334 1 17614856535572509975",
                  "23388829 49 18263636415410131893",
                  "23402539 116 18188195607203935167",
                  "23559900 14 18337101251214085044",
                  "2748010 2 18116998784414509919",
                  "3286 77 17631728399745875344",
                  "4663303 62 18200030612789374926",
                  "53812653 166 18342172250291480416",
                  "568465 68 18266756833467415896",
                  "7364860 26 18200312104782541366",
                  "81228 2 17896039841360654061"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 30846, 10, -2 },
                  { 582, 10, -2 },
                  { 208, 10, -2 },
                  { 128, 10, -2 },
                  { 64, 10, -2 },
                  { 135, 10, -2 },
                  { 46, 10, -2 },
                  { -14, 10, -2 },
                  { 143, 10, -2 },
                  { -78, 10, -2 },
                  { -5, 10, -1 },
                  { 14, 10, -2 },
                  { -33, 10, -2 },
                  { 53, 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 { 637426, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1789, 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,
              4,
              3,
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "18",
          "1 -0.26",
          "10 -0.28",
          "11 -0.29",
          "14 0.14",
          "15 -0.3",
          "16 0.28",
          "2 -0.52",
          "20 0.15",
          "21 0.15",
          "3 -0.44",
          "31 0.15",
          "32 0.15",
          "4 -0.7",
          "5 0.51",
          "6 0.37",
          "7 0.55",
          "8 0.38",
          "9 -0.05"
        }
      },
      {
        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 { 28, 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 {
          "4",
          "3 8 12 13 hydrophobe",
          "4 2 3 4 7 cation",
          "5 2 3 5 6 7 rings",
          "6 2 4 7 8 9 11 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}