PC-Compounds ::= {
  {
    id {
      id cid 122313
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        n,
        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,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        18,
        18,
        20,
        21,
        22,
        22,
        22
      },
      aid2 {
        16,
        17,
        19,
        23,
        40,
        23,
        11,
        17,
        32,
        13,
        16,
        33,
        18,
        21,
        19,
        22,
        36,
        20,
        21,
        12,
        16,
        24,
        14,
        25,
        26,
        15,
        19,
        27,
        17,
        28,
        29,
        18,
        30,
        31,
        20,
        34,
        35,
        37,
        23,
        38,
        39
      },
      order {
        double,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 11,
        above 6,
        top 12,
        bottom 16,
        below 24,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 13,
        above 7,
        top 15,
        bottom 19,
        below 27,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 18,
        above 8,
        top 15,
        bottom 20,
        below 34,
        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
        },
        conformers {
          {
            x {
              { -11625, 10, -4 },
              { -49467, 10, -4 },
              { -2331, 10, -4 },
              { -17431, 10, -4 },
              { -19589, 10, -4 },
              { -26505, 10, -4 },
              { 2112, 10, -4 },
              { 34746, 10, -4 },
              { 6231, 10, -4 },
              { 54705, 10, -4 },
              { -15958, 10, -4 },
              { -2329, 10, -3 },
              { 10791, 10, -4 },
              { -3684, 10, -3 },
              { 2477, 10, -3 },
              { -8404, 10, -4 },
              { -38874, 10, -4 },
              { 31838, 10, -4 },
              { 4261, 10, -4 },
              { 45625, 10, -4 },
              { 47692, 10, -4 },
              { 606, 10, -4 },
              { -13062, 10, -4 },
              { -9363, 10, -4 },
              { -24909, 10, -4 },
              { -18185, 10, -4 },
              { 11433, 10, -4 },
              { -44842, 10, -4 },
              { -36562, 10, -4 },
              { 24092, 10, -4 },
              { 30784, 10, -4 },
              { -25072, 10, -4 },
              { 3548, 10, -4 },
              { 26272, 10, -4 },
              { 4743, 10, -3 },
              { 11711, 10, -4 },
              { 53037, 10, -4 },
              { 7385, 10, -4 },
              { -158, 10, -4 },
              { -26336, 10, -4 }
            },
            y {
              { 7238, 10, -4 },
              { 22975, 10, -4 },
              { -15024, 10, -4 },
              { -30215, 10, -4 },
              { -51188, 10, -4 },
              { 27142, 10, -4 },
              { 8721, 10, -4 },
              { 10117, 10, -4 },
              { -25975, 10, -4 },
              { 12554, 10, -4 },
              { 24234, 10, -4 },
              { 20878, 10, -4 },
              { -2376, 10, -4 },
              { 15561, 10, -4 },
              { -493, 10, -4 },
              { 12594, 10, -4 },
              { 22318, 10, -4 },
              { 11828, 10, -4 },
              { -14959, 10, -4 },
              { 13238, 10, -4 },
              { 10709, 10, -4 },
              { -38966, 10, -4 },
              { -40909, 10, -4 },
              { 32908, 10, -4 },
              { 30079, 10, -4 },
              { 13758, 10, -4 },
              { -3283, 10, -4 },
              { 18159, 10, -4 },
              { 473, 10, -3 },
              { 319, 10, -4 },
              { -948, 10, -3 },
              { 31866, 10, -4 },
              { 13605, 10, -4 },
              { 21072, 10, -4 },
              { 14788, 10, -4 },
              { -24986, 10, -4 },
              { 9765, 10, -4 },
              { -46435, 10, -4 },
              { -40255, 10, -4 },
              { -31726, 10, -4 }
            },
            z {
              { -1387, 10, -3 },
              { -8925, 10, -4 },
              { 17861, 10, -4 },
              { -10944, 10, -4 },
              { -2562, 10, -4 },
              { -7024, 10, -4 },
              { 4873, 10, -4 },
              { -12047, 10, -4 },
              { -723, 10, -4 },
              { -1165, 10, -4 },
              { 227, 10, -3 },
              { 15119, 10, -4 },
              { 1874, 10, -4 },
              { 10457, 10, -4 },
              { 7812, 10, -4 },
              { -3297, 10, -4 },
              { -2883, 10, -4 },
              { 2332, 10, -4 },
              { 7483, 10, -4 },
              { 7901, 10, -4 },
              { -12798, 10, -4 },
              { 215, 10, -3 },
              { -3893, 10, -4 },
              { 3233, 10, -4 },
              { 20882, 10, -4 },
              { 21666, 10, -4 },
              { -9039, 10, -4 },
              { 17429, 10, -4 },
              { 891, 10, -3 },
              { 18746, 10, -4 },
              { 5871, 10, -4 },
              { -15897, 10, -4 },
              { 13668, 10, -4 },
              { 4156, 10, -4 },
              { 18623, 10, -4 },
              { -9217, 10, -4 },
              { -22367, 10, -4 },
              { -2073, 10, -4 },
              { 12988, 10, -4 },
              { -14771, 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 "0001DDC900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 419185, 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 { 66032, 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 {
                  "11045515 52 17691688204772028258",
                  "12788726 201 17975416034080022790",
                  "13004483 165 17765431337630112970",
                  "13052359 8 18411416249755244274",
                  "13134695 92 17186155912484087126",
                  "13590594 115 17759246580492579907",
                  "13681431 1 17328865400834480098",
                  "14004458 79 18049737500826118998",
                  "14178000 15 17259907845276441587",
                  "14251757 5 18194113243114521071",
                  "15842332 3 17340687405955290113",
                  "17138139 8 17770461436028829119",
                  "17539 30 18124874809553351902",
                  "17980427 23 17168157740693404525",
                  "17980427 26 17052507671440634002",
                  "1813 80 17479192194100440214",
                  "18915476 22 17901652783616443869",
                  "204376 136 18335424530199475384",
                  "20600515 1 16889450466682966512",
                  "20645477 70 17974842866431306045",
                  "20671657 53 17476647945615842354",
                  "21202864 24 18267882724858085947",
                  "21344244 181 18058745614587491799",
                  "21524375 3 18261112924787617712",
                  "2255824 54 17908139880423387490",
                  "22620623 9 18197796581429200238",
                  "23419403 2 17266997165492354375",
                  "23557571 272 18056475286901991616",
                  "23558518 356 18045499978823717352",
                  "23559900 14 17689705369017080257",
                  "25147074 1 17968645112959261290",
                  "266924 78 17903891402027246215",
                  "3729539 64 17835830520515616438",
                  "458136 41 18196104243554553065",
                  "58779409 8 18410862083347527518",
                  "5969126 39 17839176656441766508",
                  "59755656 520 18408599254353452812",
                  "6442390 28 18340498793446046185",
                  "6669772 16 18270968917123237446",
                  "7097593 13 17119451303917585961",
                  "7164475 11 18120941869915196972",
                  "81228 2 18045216304817957064",
                  "84936 31 18048315544143629764",
                  "9925002 15 17972894827457113357"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 41908, 10, -2 },
                  { 849, 10, -2 },
                  { 558, 10, -2 },
                  { 127, 10, -2 },
                  { 636, 10, -2 },
                  { 1055, 10, -2 },
                  { -9, 10, -2 },
                  { -992, 10, -2 },
                  { 154, 10, -2 },
                  { -545, 10, -2 },
                  { 73, 10, -2 },
                  { -1, 10, -1 },
                  { -28, 10, -2 },
                  { -45, 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 { 872604, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2382, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              18,
              86,
              79,
              20,
              55,
              61,
              34,
              62,
              69,
              42,
              32,
              87,
              89,
              41,
              81,
              70,
              83,
              37,
              67,
              85,
              74,
              16,
              43,
              5,
              46,
              68,
              64,
              15,
              48,
              45,
              77,
              50,
              38,
              75,
              66,
              22,
              54,
              60,
              59,
              33,
              57,
              7,
              88,
              8,
              91,
              84,
              51,
              23,
              35,
              12,
              29,
              56,
              14,
              80,
              52,
              58,
              28,
              39,
              92,
              36,
              63,
              76,
              78,
              26,
              71,
              65,
              10,
              30,
              31,
              53,
              49,
              82,
              3,
              27,
              40,
              11,
              72,
              9,
              6,
              19,
              24,
              21,
              4,
              90,
              25,
              44,
              17,
              73,
              47,
              13,
              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 {
          "27",
          "1 -0.57",
          "10 -0.66",
          "11 0.36",
          "13 0.36",
          "14 0.06",
          "16 0.57",
          "17 0.57",
          "18 0.31",
          "19 0.57",
          "2 -0.57",
          "20 0.33",
          "21 0.6",
          "22 0.36",
          "23 0.66",
          "3 -0.57",
          "32 0.37",
          "33 0.37",
          "35 0.06",
          "36 0.37",
          "37 0.06",
          "4 -0.65",
          "40 0.5",
          "5 -0.57",
          "6 -0.73",
          "7 -0.73",
          "8 -0.7",
          "9 -0.73"
        }
      },
      {
        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 { 1, 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 {
          "13",
          "1 1 acceptor",
          "1 10 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "1 7 donor",
          "1 9 donor",
          "3 4 5 23 anion",
          "3 8 10 21 cation",
          "5 6 11 12 14 17 rings",
          "5 8 10 18 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 3,
      atom-chiral-def 2,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 12
    }
  }
}