PC-Compounds ::= {
  {
    id {
      id cid 28780
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        21,
        21,
        21
      },
      aid2 {
        14,
        20,
        21,
        20,
        10,
        13,
        14,
        9,
        14,
        28,
        12,
        13,
        13,
        20,
        36,
        9,
        11,
        22,
        23,
        24,
        25,
        12,
        15,
        17,
        26,
        27,
        16,
        18,
        29,
        19,
        30,
        31,
        32,
        33,
        19,
        34,
        35,
        37,
        38,
        39
      },
      order {
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        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,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39
        },
        conformers {
          {
            x {
              { 1415, 10, -4 },
              { -40409, 10, -4 },
              { -43435, 10, -4 },
              { -17, 10, -4 },
              { 18792, 10, -4 },
              { -18217, 10, -4 },
              { -2206, 10, -3 },
              { 36952, 10, -4 },
              { 27006, 10, -4 },
              { 4614, 10, -4 },
              { 46775, 10, -4 },
              { -6964, 10, -4 },
              { -13798, 10, -4 },
              { 6778, 10, -4 },
              { 17334, 10, -4 },
              { -5973, 10, -4 },
              { 56936, 10, -4 },
              { 1814, 10, -3 },
              { 6684, 10, -4 },
              { -3596, 10, -3 },
              { -54593, 10, -4 },
              { 31532, 10, -4 },
              { 42519, 10, -4 },
              { 32278, 10, -4 },
              { 20528, 10, -4 },
              { 41406, 10, -4 },
              { 52058, 10, -4 },
              { 21787, 10, -4 },
              { 26402, 10, -4 },
              { -1489, 10, -3 },
              { 51983, 10, -4 },
              { 6385, 10, -3 },
              { 62804, 10, -4 },
              { 27903, 10, -4 },
              { 7573, 10, -4 },
              { -17598, 10, -4 },
              { -56671, 10, -4 },
              { -59544, 10, -4 },
              { -58348, 10, -4 }
            },
            y {
              { 21466, 10, -4 },
              { 22186, 10, -4 },
              { -457, 10, -4 },
              { -871, 10, -4 },
              { 10386, 10, -4 },
              { -14078, 10, -4 },
              { 9218, 10, -4 },
              { 24779, 10, -4 },
              { 21967, 10, -4 },
              { -14005, 10, -4 },
              { 13247, 10, -4 },
              { -21848, 10, -4 },
              { -1747, 10, -4 },
              { 11395, 10, -4 },
              { -19893, 10, -4 },
              { -35877, 10, -4 },
              { 16573, 10, -4 },
              { -33863, 10, -4 },
              { -41755, 10, -4 },
              { 9238, 10, -4 },
              { 23938, 10, -4 },
              { 26732, 10, -4 },
              { 33904, 10, -4 },
              { 201, 10, -2 },
              { 30682, 10, -4 },
              { 4171, 10, -4 },
              { 11038, 10, -4 },
              { 1611, 10, -4 },
              { -1398, 10, -3 },
              { -42072, 10, -4 },
              { 18534, 10, -4 },
              { 8206, 10, -4 },
              { 25408, 10, -4 },
              { -3861, 10, -3 },
              { -52579, 10, -4 },
              { 18341, 10, -4 },
              { 34666, 10, -4 },
              { 1968, 10, -3 },
              { 19336, 10, -4 }
            },
            z {
              { 2219, 10, -4 },
              { 1793, 10, -4 },
              { 1562, 10, -4 },
              { -1263, 10, -4 },
              { -8832, 10, -4 },
              { -368, 10, -4 },
              { 326, 10, -4 },
              { -31, 10, -3 },
              { -11523, 10, -4 },
              { -611, 10, -4 },
              { 1865, 10, -4 },
              { -417, 10, -4 },
              { -431, 10, -4 },
              { -2194, 10, -4 },
              { 307, 10, -4 },
              { -32, 10, -4 },
              { 1268, 10, -3 },
              { 737, 10, -4 },
              { 471, 10, -4 },
              { 125, 10, -3 },
              { 277, 10, -3 },
              { 9025, 10, -4 },
              { -2763, 10, -4 },
              { -2094, 10, -3 },
              { -12975, 10, -4 },
              { 4803, 10, -4 },
              { -7481, 10, -4 },
              { -12927, 10, -4 },
              { 719, 10, -4 },
              { 34, 10, -4 },
              { 22244, 10, -4 },
              { 14086, 10, -4 },
              { 9969, 10, -4 },
              { 1334, 10, -4 },
              { 826, 10, -4 },
              { 191, 10, -4 },
              { 3114, 10, -4 },
              { -6008, 10, -4 },
              { 11959, 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 "0000706C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 407067, 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 { 35624, 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 17401206668968170447",
                  "10493431 412 18411133666982958952",
                  "1100329 8 18338518538972347726",
                  "11582403 64 17703495671396236540",
                  "12107183 9 18335409206652864960",
                  "12422481 6 17968926501414633576",
                  "12788726 201 17541954521200156062",
                  "13052359 8 18193556889877054786",
                  "13140716 1 18336547122886554595",
                  "138480 1 17905610999453126678",
                  "13955234 65 18193286195774575339",
                  "14178342 30 17761198218127198960",
                  "14466204 15 18411134753394290696",
                  "14790565 3 18410577305320030688",
                  "14866123 147 18266174127171360994",
                  "15042514 8 17831867119640322355",
                  "15420108 30 18338785762962421862",
                  "15664445 248 17625272913434116991",
                  "15927050 60 18413109480725575086",
                  "17913733 40 18269293338674585881",
                  "18785283 64 18189065213337302413",
                  "19591789 44 18337963397036991727",
                  "20554085 129 18058993051916752728",
                  "212916 134 18270669974340356456",
                  "21304253 13 17547572582819644081",
                  "21524375 3 18115306799212431661",
                  "23419403 2 17534610530428994398",
                  "23558518 356 17757269658416792800",
                  "23559900 14 18122062005543749435",
                  "23728640 28 18193273229199977114",
                  "2748010 2 18264513786786900207",
                  "3071541 12 18265903462442263167",
                  "3084891 72 18341334474039528304",
                  "3091708 16 8974266115541056058",
                  "5104073 3 18262813844028379305",
                  "532947 4 18340493266256003670",
                  "5385378 56 18339367344737414985",
                  "58807428 26 18408318900262745698",
                  "7064713 232 18267564953904106120",
                  "7226269 152 18059860601367888352",
                  "7364860 26 18265901254575735495",
                  "77188 2 17545322977702929975",
                  "79837 15 18264211476939511843",
                  "81228 2 17262159636922133539",
                  "84936 182 18272091543832470593",
                  "9862522 239 17969198136484177892",
                  "9981440 41 18409169935068418907"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 39464, 10, -2 },
                  { 902, 10, -2 },
                  { 504, 10, -2 },
                  { 78, 10, -2 },
                  { 39, 10, -2 },
                  { 526, 10, -2 },
                  { -1, 10, -2 },
                  { -1221, 10, -2 },
                  { 248, 10, -2 },
                  { -64, 10, -2 },
                  { 6, 10, -2 },
                  { -7, 10, -1 },
                  { -32, 10, -2 },
                  { -19, 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 { 825796, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2243, 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 "2012.02.08"
            },
            value ivec {
              1,
              57,
              47,
              16,
              26,
              64,
              46,
              56,
              20,
              48,
              51,
              44,
              11,
              59,
              39,
              65,
              63,
              31,
              22,
              3,
              34,
              32,
              38,
              21,
              58,
              53,
              17,
              35,
              66,
              19,
              43,
              50,
              4,
              62,
              52,
              28,
              8,
              54,
              61,
              14,
              37,
              42,
              30,
              40,
              60,
              45,
              41,
              36,
              55,
              49,
              23,
              6,
              12,
              18,
              2,
              13,
              7,
              9,
              15,
              24,
              5,
              29,
              33,
              27,
              10,
              25
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "24",
          "1 -0.57",
          "10 -0.15",
          "12 0.23",
          "13 0.25",
          "14 0.64",
          "15 -0.15",
          "16 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.43",
          "20 0.78",
          "21 0.28",
          "28 0.37",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.37",
          "4 0.29",
          "5 -0.73",
          "6 -0.57",
          "7 -0.49",
          "9 0.3"
        }
      },
      {
        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 { 8, 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 {
          "7",
          "1 1 acceptor",
          "1 17 hydrophobe",
          "1 3 acceptor",
          "1 5 donor",
          "1 7 donor",
          "5 4 6 10 12 13 rings",
          "6 10 12 15 16 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      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 6
    }
  }
}