PC-Compounds ::= {
  {
    id {
      id cid 60206540
    },
    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
      },
      element {
        n,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        14,
        15
      },
      aid2 {
        2,
        7,
        8,
        11,
        12,
        9,
        10,
        24,
        12,
        13,
        11,
        15,
        14,
        15,
        9,
        16,
        17,
        10,
        18,
        19,
        20,
        21,
        22,
        23,
        13,
        25,
        14,
        26,
        27
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -13373, 10, -4 },
              { 82, 10, -4 },
              { -42188, 10, -4 },
              { 15846, 10, -4 },
              { 14054, 10, -4 },
              { 37753, 10, -4 },
              { -21217, 10, -4 },
              { -20816, 10, -4 },
              { -34697, 10, -4 },
              { -34298, 10, -4 },
              { 12036, 10, -4 },
              { 2892, 10, -4 },
              { 2168, 10, -3 },
              { 34968, 10, -4 },
              { 27277, 10, -4 },
              { -22896, 10, -4 },
              { -15768, 10, -4 },
              { -15072, 10, -4 },
              { -22437, 10, -4 },
              { -33198, 10, -4 },
              { -40609, 10, -4 },
              { -39918, 10, -4 },
              { -32774, 10, -4 },
              { -50862, 10, -4 },
              { -4818, 10, -4 },
              { 43399, 10, -4 },
              { 29874, 10, -4 }
            },
            y {
              { 1391, 10, -4 },
              { -465, 10, -3 },
              { 22, 10, -2 },
              { -20402, 10, -4 },
              { 15212, 10, -4 },
              { 9389, 10, -4 },
              { -2859, 10, -4 },
              { -983, 10, -4 },
              { 4401, 10, -4 },
              { 6268, 10, -4 },
              { 1957, 10, -4 },
              { -1805, 10, -3 },
              { -7986, 10, -4 },
              { -3864, 10, -4 },
              { 17977, 10, -4 },
              { -13709, 10, -4 },
              { -451, 10, -4 },
              { 2808, 10, -4 },
              { -11715, 10, -4 },
              { 1515, 10, -3 },
              { 68, 10, -3 },
              { 3913, 10, -4 },
              { 17135, 10, -4 },
              { 7549, 10, -4 },
              { -25634, 10, -4 },
              { -10644, 10, -4 },
              { 28505, 10, -4 }
            },
            z {
              { -224, 10, -4 },
              { 23, 10, -4 },
              { 192, 10, -4 },
              { 587, 10, -4 },
              { -518, 10, -4 },
              { -222, 10, -4 },
              { -11883, 10, -4 },
              { 12206, 10, -4 },
              { -12175, 10, -4 },
              { 11816, 10, -4 },
              { -12, 10, -3 },
              { 45, 10, -3 },
              { 233, 10, -4 },
              { 172, 10, -4 },
              { -537, 10, -4 },
              { -11819, 10, -4 },
              { -21093, 10, -4 },
              { 20746, 10, -4 },
              { 13866, 10, -4 },
              { -13795, 10, -4 },
              { -20614, 10, -4 },
              { 20919, 10, -4 },
              { 11703, 10, -4 },
              { -8, 10, -3 },
              { 668, 10, -4 },
              { 422, 10, -4 },
              { -847, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0396ADCC00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 210314, 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 { 41203, 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 18335421257581549516",
                  "10608611 8 18114457877572925285",
                  "10980938 120 18411699859462589282",
                  "11031198 65 18334861610252341774",
                  "11471102 20 18409728448125502428",
                  "11543360 7 15841551937512609544",
                  "11578080 2 12469478482456595967",
                  "11615757 297 18342176665665248401",
                  "12236239 1 17775002371469299077",
                  "124424 183 17531238435798821906",
                  "12932764 1 17749106681964795003",
                  "13581323 91 14779265310844661499",
                  "13705890 14 13973970913171846380",
                  "14144814 61 18343301435879667203",
                  "14251717 144 18412259523602589919",
                  "14289901 80 16443069417019191224",
                  "14897335 6 18342172310463097098",
                  "15219456 202 17967813825569261111",
                  "15279307 12 17988920068014499863",
                  "15309172 13 18408324397319997259",
                  "15342168 16 18190189064450319333",
                  "15653759 3 16950284009363531385",
                  "15775835 57 18202003243791548781",
                  "16945 1 18410011014171755146",
                  "17844478 74 17822013086052181741",
                  "1813 80 17626961772290698678",
                  "18175812 5 17748829634983088087",
                  "18186145 218 18341617027073629188",
                  "19049666 15 17460306651531464943",
                  "19422 9 17846498114965453847",
                  "200 152 18343577469644601207",
                  "20279233 1 17603588508746617011",
                  "204376 136 18335985384419358924",
                  "20645464 45 17458345239036479257",
                  "20645476 183 17775278370589658759",
                  "20645477 70 18264198128497848663",
                  "21499 59 18340485659467709870",
                  "21524375 3 18339641251865334918",
                  "21639500 275 18411691110508887773",
                  "21730867 7 18261112962962028239",
                  "22854114 111 18409450284267909540",
                  "22854114 59 18260551142880411417",
                  "231179 274 18113894961957961268",
                  "23402539 116 16487253253422264536",
                  "23402655 69 18343298141666456381",
                  "23557571 272 16660925478816308423",
                  "23559900 14 16443343109731809626",
                  "25 1 18409449193625817254",
                  "2748010 2 18194128640682682766",
                  "474 4 18341048626669961968",
                  "63268167 104 18341608213536974056",
                  "633830 44 18200890529450187820",
                  "77492 1 17775000159445175043",
                  "81228 2 16680330501626256130",
                  "8272917 22 18198629839481415663",
                  "9981440 41 17052712524517587784"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 27881, 10, -2 },
                  { 705, 10, -2 },
                  { 16, 10, -1 },
                  { 101, 10, -2 },
                  { 247, 10, -2 },
                  { 23, 10, -2 },
                  { 0, 10, 0 },
                  { -205, 10, -2 },
                  { -8, 10, -2 },
                  { -146, 10, -2 },
                  { 2, 10, -2 },
                  { 118, 10, -2 },
                  { -7, 10, -2 },
                  { -15, 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 { 599303, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1493, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              6,
              7,
              2,
              8,
              4,
              5,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "19",
          "1 -0.69",
          "10 0.27",
          "11 0.11",
          "12 0.04",
          "13 0.23",
          "14 0.16",
          "15 0.47",
          "2 0.45",
          "24 0.36",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "3 -0.9",
          "4 -0.57",
          "5 -0.57",
          "6 -0.62",
          "7 0.27",
          "8 0.27",
          "9 0.27"
        }
      },
      {
        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 { 22, 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 {
          "8",
          "1 3 cation",
          "1 3 donor",
          "3 2 4 12 cation",
          "3 2 5 11 cation",
          "3 5 6 15 cation",
          "5 2 4 11 12 13 rings",
          "6 1 3 7 8 9 10 rings",
          "6 5 6 11 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      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 1
    }
  }
}