PC-Compounds ::= {
  {
    id {
      id cid 382514
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        29,
        30,
        31,
        31,
        31,
        32,
        32,
        32
      },
      aid2 {
        13,
        19,
        14,
        20,
        15,
        29,
        16,
        30,
        25,
        37,
        26,
        38,
        27,
        39,
        28,
        40,
        29,
        30,
        13,
        16,
        17,
        14,
        15,
        18,
        15,
        16,
        19,
        21,
        20,
        22,
        23,
        24,
        25,
        33,
        26,
        34,
        27,
        35,
        28,
        36,
        27,
        28,
        31,
        32,
        41,
        42,
        43,
        44,
        45,
        46
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        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,
          40,
          41,
          42,
          43,
          44,
          45,
          46
        },
        conformers {
          {
            x {
              { -18816, 10, -4 },
              { 18817, 10, -4 },
              { 9299, 10, -4 },
              { -9302, 10, -4 },
              { -62713, 10, -4 },
              { 62718, 10, -4 },
              { -66743, 10, -4 },
              { 66746, 10, -4 },
              { 9111, 10, -4 },
              { -9117, 10, -4 },
              { -13923, 10, -4 },
              { 13924, 10, -4 },
              { -8758, 10, -4 },
              { 8759, 10, -4 },
              { 4872, 10, -4 },
              { -487, 10, -3 },
              { -28096, 10, -4 },
              { 28099, 10, -4 },
              { -30545, 10, -4 },
              { 30547, 10, -4 },
              { -39106, 10, -4 },
              { 39107, 10, -4 },
              { -43282, 10, -4 },
              { 43284, 10, -4 },
              { -52035, 10, -4 },
              { 52037, 10, -4 },
              { -5406, 10, -3 },
              { 54061, 10, -4 },
              { 11104, 10, -4 },
              { -11108, 10, -4 },
              { 1592, 10, -3 },
              { -15929, 10, -4 },
              { -37671, 10, -4 },
              { 37673, 10, -4 },
              { -44655, 10, -4 },
              { 44657, 10, -4 },
              { -70858, 10, -4 },
              { 70861, 10, -4 },
              { -66286, 10, -4 },
              { 66291, 10, -4 },
              { 2547, 10, -3 },
              { 17388, 10, -4 },
              { 8453, 10, -4 },
              { -25484, 10, -4 },
              { -17388, 10, -4 },
              { -8468, 10, -4 }
            },
            y {
              { 19575, 10, -4 },
              { -19575, 10, -4 },
              { 26239, 10, -4 },
              { -26236, 10, -4 },
              { -12916, 10, -4 },
              { 12915, 10, -4 },
              { 14447, 10, -4 },
              { -14444, 10, -4 },
              { 25731, 10, -4 },
              { -25734, 10, -4 },
              { -2514, 10, -4 },
              { 2513, 10, -4 },
              { 10405, 10, -4 },
              { -10405, 10, -4 },
              { 13216, 10, -4 },
              { -13216, 10, -4 },
              { -1063, 10, -4 },
              { 1062, 10, -4 },
              { 1264, 10, -3 },
              { -12639, 10, -4 },
              { -9825, 10, -4 },
              { 9825, 10, -4 },
              { 18301, 10, -4 },
              { -18302, 10, -4 },
              { -4419, 10, -4 },
              { 4419, 10, -4 },
              { 9399, 10, -4 },
              { -94, 10, -2 },
              { 31539, 10, -4 },
              { -31539, 10, -4 },
              { 45704, 10, -4 },
              { -45702, 10, -4 },
              { -2059, 10, -3 },
              { 20591, 10, -4 },
              { 29054, 10, -4 },
              { -29055, 10, -4 },
              { -7593, 10, -4 },
              { 7589, 10, -4 },
              { 24163, 10, -4 },
              { -2416, 10, -3 },
              { 45966, 10, -4 },
              { 49804, 10, -4 },
              { 5176, 10, -3 },
              { -45959, 10, -4 },
              { -49807, 10, -4 },
              { -51757, 10, -4 }
            },
            z {
              { -2996, 10, -4 },
              { -3, 10, -1 },
              { -3004, 10, -4 },
              { -3002, 10, -4 },
              { -3005, 10, -4 },
              { -2986, 10, -4 },
              { -2997, 10, -4 },
              { -2989, 10, -4 },
              { 20401, 10, -4 },
              { 20403, 10, -4 },
              { -2994, 10, -4 },
              { -3, 10, -1 },
              { -2997, 10, -4 },
              { -2998, 10, -4 },
              { -3, 10, -1 },
              { -2995, 10, -4 },
              { -2992, 10, -4 },
              { -3002, 10, -4 },
              { -2998, 10, -4 },
              { -3001, 10, -4 },
              { -299, 10, -3 },
              { -3002, 10, -4 },
              { -2996, 10, -4 },
              { -2997, 10, -4 },
              { -299, 10, -3 },
              { -2995, 10, -4 },
              { -2992, 10, -4 },
              { -2993, 10, -4 },
              { 9814, 10, -4 },
              { 9815, 10, -4 },
              { 874, 10, -3 },
              { 8738, 10, -4 },
              { -3008, 10, -4 },
              { -3019, 10, -4 },
              { -2998, 10, -4 },
              { -2995, 10, -4 },
              { -3008, 10, -4 },
              { -2981, 10, -4 },
              { -2999, 10, -4 },
              { -2989, 10, -4 },
              { 3435, 10, -4 },
              { 18772, 10, -4 },
              { 3547, 10, -4 },
              { 3441, 10, -4 },
              { 18769, 10, -4 },
              { 3534, 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 "0005D63200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 764153, 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 { 66384, 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 {
                  "10675989 125 17109307205756558189",
                  "10906281 52 18269857379132870916",
                  "10930396 42 18192123016021375272",
                  "1100329 8 18410856589704560669",
                  "11112241 14 16484416672785221552",
                  "11578080 2 16986577917555239210",
                  "11607047 403 15618016993570703751",
                  "12166972 35 18260271824362808588",
                  "12516196 113 18272367551368300812",
                  "12788726 201 18268147548895397378",
                  "13140716 1 18122626329516965993",
                  "13402501 40 18410573980856484020",
                  "140371 6 18271257062031066860",
                  "14787075 74 18410572859885889527",
                  "14790565 3 18336550408641940101",
                  "14849402 71 18341620355953729065",
                  "15196674 1 18410855430063391062",
                  "15927050 60 17696748132030357340",
                  "18608769 82 18261961834149013787",
                  "18681886 176 18201708553669927691",
                  "20028762 73 18343860044154903167",
                  "20642791 105 17976809897123505200",
                  "20642791 239 18191609616779106268",
                  "20832881 197 18343018874392684529",
                  "21033648 29 18187909690946691365",
                  "21133410 127 17827062220148582341",
                  "21267235 1 18340493279240976558",
                  "21279426 13 18338798914062254661",
                  "21703447 108 17835793475905736298",
                  "23559900 14 18341042012842546521",
                  "24771293 8 17844508085320055592",
                  "283562 15 18123755244902651408",
                  "3004659 81 18334014957025292014",
                  "3178227 256 18336560339302271233",
                  "335352 9 18410573980856484461",
                  "3383291 50 18408321103070253370",
                  "350125 39 18411419518811542757",
                  "4073 2 18113907073465380643",
                  "4093350 32 16415203420833878256",
                  "4258327 124 17241915214346622502",
                  "4340502 62 16298392326925134818",
                  "484989 97 18262524813882564259",
                  "5171179 24 18054226806602186650",
                  "5486654 2 18336270050662311382",
                  "59755656 520 18113615677193785687",
                  "6138700 20 18337391530705239686",
                  "9709674 26 18195523924858738463"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 59985, 10, -2 },
                  { 128, 10, -1 },
                  { 442, 10, -2 },
                  { 98, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 51, 10, -2 },
                  { 0, 10, 0 },
                  { -305, 10, -2 },
                  { 0, 10, 0 },
                  { 222, 10, -2 },
                  { 0, 10, 0 },
                  { 0, 10, 0 },
                  { 117, 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 { 1374079, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3121, 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,
              2,
              3,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "36",
          "1 -0.28",
          "10 -0.57",
          "13 0.14",
          "14 0.14",
          "15 0.08",
          "16 0.08",
          "19 0.14",
          "2 -0.28",
          "20 0.14",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 0.08",
          "26 0.08",
          "27 0.08",
          "28 0.08",
          "29 0.66",
          "3 -0.23",
          "30 0.66",
          "31 0.06",
          "32 0.06",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.45",
          "38 0.45",
          "39 0.45",
          "4 -0.23",
          "40 0.45",
          "5 -0.53",
          "6 -0.53",
          "7 -0.53",
          "8 -0.53",
          "9 -0.57"
        }
      },
      {
        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 { 4, 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 {
          "13",
          "1 1 acceptor",
          "1 10 acceptor",
          "1 2 acceptor",
          "1 5 donor",
          "1 6 donor",
          "1 7 donor",
          "1 8 donor",
          "1 9 acceptor",
          "5 1 11 13 17 19 rings",
          "5 2 12 14 18 20 rings",
          "6 11 12 13 14 15 16 rings",
          "6 17 19 21 23 25 27 rings",
          "6 18 20 22 24 26 28 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      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 15
    }
  }
}