PC-Compounds ::= {
  {
    id {
      id cid 6018
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        22,
        22,
        22,
        23,
        23,
        23
      },
      aid2 {
        11,
        20,
        22,
        21,
        23,
        5,
        7,
        9,
        8,
        10,
        24,
        7,
        11,
        12,
        25,
        26,
        27,
        11,
        28,
        29,
        13,
        30,
        31,
        14,
        16,
        15,
        32,
        33,
        14,
        34,
        35,
        17,
        18,
        19,
        36,
        20,
        37,
        21,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        21,
        45,
        46,
        47,
        48,
        49,
        50
      },
      order {
        double,
        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,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 4,
        top 8,
        bottom 10,
        below 24,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 7,
        top 11,
        bottom 12,
        below 25,
        parity any,
        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,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50
        },
        conformers {
          {
            x {
              { 21525, 10, -4 },
              { -34368, 10, -4 },
              { -47281, 10, -4 },
              { 12149, 10, -4 },
              { 4822, 10, -4 },
              { 27194, 10, -4 },
              { 17447, 10, -4 },
              { 14269, 10, -4 },
              { 3675, 10, -4 },
              { -8914, 10, -4 },
              { 20757, 10, -4 },
              { 406, 10, -2 },
              { -9195, 10, -4 },
              { -15702, 10, -4 },
              { 50926, 10, -4 },
              { -15533, 10, -4 },
              { -28528, 10, -4 },
              { 53656, 10, -4 },
              { 46099, 10, -4 },
              { -28323, 10, -4 },
              { -34803, 10, -4 },
              { -32163, 10, -4 },
              { -5831, 10, -3 },
              { 2649, 10, -4 },
              { 28612, 10, -4 },
              { 9341, 10, -4 },
              { 22625, 10, -4 },
              { 22229, 10, -4 },
              { 9319, 10, -4 },
              { 1098, 10, -4 },
              { 9303, 10, -4 },
              { 39341, 10, -4 },
              { 44767, 10, -4 },
              { -16244, 10, -4 },
              { -7012, 10, -4 },
              { 6028, 10, -3 },
              { -10918, 10, -4 },
              { -33615, 10, -4 },
              { 56301, 10, -4 },
              { 62088, 10, -4 },
              { 45124, 10, -4 },
              { 4195, 10, -3 },
              { 55111, 10, -4 },
              { 40135, 10, -4 },
              { -21516, 10, -4 },
              { -37649, 10, -4 },
              { -35867, 10, -4 },
              { -58164, 10, -4 },
              { -67542, 10, -4 },
              { -58116, 10, -4 }
            },
            y {
              { -20472, 10, -4 },
              { -22015, 10, -4 },
              { -2002, 10, -4 },
              { 18266, 10, -4 },
              { 7351, 10, -4 },
              { 2454, 10, -4 },
              { 14253, 10, -4 },
              { -4663, 10, -4 },
              { 30215, 10, -4 },
              { 4454, 10, -4 },
              { -8704, 10, -4 },
              { 6276, 10, -4 },
              { 28016, 10, -4 },
              { 14655, 10, -4 },
              { -511, 10, -3 },
              { -7763, 10, -4 },
              { 12304, 10, -4 },
              { -10212, 10, -4 },
              { -16652, 10, -4 },
              { -9973, 10, -4 },
              { 32, 10, -4 },
              { -32148, 10, -4 },
              { 1436, 10, -4 },
              { 10889, 10, -4 },
              { -1137, 10, -4 },
              { 11472, 10, -4 },
              { 22759, 10, -4 },
              { -1875, 10, -4 },
              { -13358, 10, -4 },
              { 33376, 10, -4 },
              { 38607, 10, -4 },
              { 975, 10, -3 },
              { 14785, 10, -4 },
              { 36063, 10, -4 },
              { 28692, 10, -4 },
              { -1156, 10, -4 },
              { -15742, 10, -4 },
              { 20128, 10, -4 },
              { -1942, 10, -4 },
              { -1721, 10, -3 },
              { -15525, 10, -4 },
              { -25116, 10, -4 },
              { -21056, 10, -4 },
              { -13662, 10, -4 },
              { -34612, 10, -4 },
              { -41103, 10, -4 },
              { -28928, 10, -4 },
              { 1213, 10, -3 },
              { -843, 10, -4 },
              { -4432, 10, -4 }
            },
            z {
              { 2632, 10, -4 },
              { -4921, 10, -4 },
              { 9361, 10, -4 },
              { -5154, 10, -4 },
              { -1205, 10, -3 },
              { 7137, 10, -4 },
              { 7992, 10, -4 },
              { -13891, 10, -4 },
              { -4315, 10, -4 },
              { -5995, 10, -4 },
              { -854, 10, -4 },
              { 937, 10, -4 },
              { 3665, 10, -4 },
              { 1031, 10, -4 },
              { 1182, 10, -4 },
              { -8013, 10, -4 },
              { 6233, 10, -4 },
              { 15338, 10, -4 },
              { -7635, 10, -4 },
              { -2844, 10, -4 },
              { 4306, 10, -4 },
              { 4867, 10, -4 },
              { 992, 10, -4 },
              { -2224, 10, -3 },
              { 17392, 10, -4 },
              { 14843, 10, -4 },
              { 12605, 10, -4 },
              { -20893, 10, -4 },
              { -18286, 10, -4 },
              { -14515, 10, -4 },
              { -42, 10, -4 },
              { -9393, 10, -4 },
              { 6487, 10, -4 },
              { 1239, 10, -4 },
              { 14397, 10, -4 },
              { -2977, 10, -4 },
              { -1375, 10, -3 },
              { 11824, 10, -4 },
              { 22008, 10, -4 },
              { 15237, 10, -4 },
              { 19662, 10, -4 },
              { -2162, 10, -4 },
              { -12168, 10, -4 },
              { -16254, 10, -4 },
              { 5503, 10, -4 },
              { 1825, 10, -4 },
              { 14651, 10, -4 },
              { -134, 10, -3 },
              { 6388, 10, -4 },
              { -8246, 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 "0000178200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 907739, 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 { 40696, 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 {
                  "10366900 7 17846208947549172739",
                  "1100329 8 18337113461948649251",
                  "11370993 144 17346042147656487450",
                  "11552529 35 17632007641223917879",
                  "11796584 16 17385728002111926099",
                  "12011746 2 18342174427797558829",
                  "12236239 1 17822295669030162821",
                  "12251169 10 18272090495923396245",
                  "12553582 1 18336255778064149243",
                  "12633257 1 18131072636197356737",
                  "12670546 177 12179848311663353465",
                  "12714826 92 17822003186342488261",
                  "12788726 201 18261110708115157241",
                  "12916748 109 9655576326738958869",
                  "13140716 1 18269842067890997505",
                  "13544653 18 18187362155646140964",
                  "13583140 156 13758064212587174382",
                  "13675066 3 17775276128827596232",
                  "13911987 19 14708082894283369566",
                  "14081887 123 18341043009131872026",
                  "14341114 176 18343026588095516626",
                  "14341114 328 18411421713417842520",
                  "14787075 74 18187929547086350316",
                  "14790565 3 17545886387550901780",
                  "15196674 1 18339642359739920563",
                  "15209289 33 18260831483985964146",
                  "15375462 189 18187361026027518258",
                  "15527383 91 18342454854923678832",
                  "16945 1 18269260301644109180",
                  "17349148 13 17458350698050883706",
                  "17492 89 18049725414931222147",
                  "1813 80 17822298950823072860",
                  "19141452 34 18343302578620737655",
                  "200 152 16226047760827032596",
                  "20600515 1 18271819998899308317",
                  "21267235 1 18411146813534941031",
                  "22122407 14 15698000755672770523",
                  "22950370 63 18408889555355860350",
                  "23366157 5 17972605664731711253",
                  "23402539 116 18341323448641915958",
                  "23557571 272 18129391418821155052",
                  "23559900 14 18339637953356968433",
                  "23622692 118 18127966628162078583",
                  "23622692 88 18341896286089847309",
                  "335352 9 18411139143551610285",
                  "4340502 62 13973969813771287965",
                  "5104073 3 18270680994814572483",
                  "5486654 36 18187933944906411331",
                  "9709674 26 18119812662609567507"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 45074, 10, -2 },
                  { 1053, 10, -2 },
                  { 288, 10, -2 },
                  { 109, 10, -2 },
                  { 126, 10, -2 },
                  { 1, 10, -1 },
                  { -2, 10, -2 },
                  { -551, 10, -2 },
                  { 29, 10, -1 },
                  { -134, 10, -2 },
                  { 11, 10, -2 },
                  { 61, 10, -2 },
                  { -1, 10, -1 },
                  { -11, 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 { 9506, 10, -1 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2533, 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 "2010.05.05"
            },
            value ivec {
              1,
              5,
              7,
              3,
              4,
              6,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "21",
          "1 -0.57",
          "10 -0.14",
          "11 0.45",
          "13 0.14",
          "14 -0.14",
          "16 -0.15",
          "17 -0.15",
          "2 -0.36",
          "20 0.08",
          "21 0.08",
          "22 0.28",
          "23 0.28",
          "3 -0.36",
          "37 0.15",
          "38 0.15",
          "4 -0.81",
          "5 0.41",
          "6 0.06",
          "7 0.27",
          "8 0.06",
          "9 0.27"
        }
      },
      {
        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 { 5, 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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "3 15 18 19 hydrophobe",
          "6 10 14 16 17 20 21 rings",
          "6 4 5 6 7 8 11 rings",
          "6 4 5 9 10 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}