PC-Compounds ::= {
  {
    id {
      id cid 16241391
    },
    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 {
        s,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        8,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        23
      },
      aid2 {
        9,
        14,
        22,
        5,
        8,
        9,
        6,
        9,
        25,
        13,
        7,
        8,
        10,
        11,
        24,
        15,
        26,
        16,
        27,
        13,
        17,
        18,
        28,
        19,
        20,
        21,
        31,
        21,
        32,
        19,
        29,
        20,
        30,
        33,
        34,
        35,
        23,
        36,
        37,
        38,
        39,
        40
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 5,
        ltop -1,
        lbottom 3,
        right 13,
        rtop 12,
        rbottom 28,
        parity same,
        type planar
      }
    },
    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 {
              { 12078, 10, -4 },
              { -64381, 10, -4 },
              { 10613, 10, -4 },
              { 30907, 10, -4 },
              { -245, 10, -3 },
              { 31579, 10, -4 },
              { 44007, 10, -4 },
              { 19255, 10, -4 },
              { 17573, 10, -4 },
              { 43571, 10, -4 },
              { 56264, 10, -4 },
              { -23525, 10, -4 },
              { -9016, 10, -4 },
              { -50986, 10, -4 },
              { 55392, 10, -4 },
              { 68084, 10, -4 },
              { -30186, 10, -4 },
              { -30595, 10, -4 },
              { -43917, 10, -4 },
              { -44325, 10, -4 },
              { 67647, 10, -4 },
              { -71706, 10, -4 },
              { -85882, 10, -4 },
              { 1597, 10, -3 },
              { 38736, 10, -4 },
              { 34168, 10, -4 },
              { 56899, 10, -4 },
              { -4123, 10, -4 },
              { -24792, 10, -4 },
              { -25666, 10, -4 },
              { 55057, 10, -4 },
              { 77628, 10, -4 },
              { -48665, 10, -4 },
              { -49784, 10, -4 },
              { 76852, 10, -4 },
              { -67391, 10, -4 },
              { -71805, 10, -4 },
              { -90699, 10, -4 },
              { -85939, 10, -4 },
              { -91831, 10, -4 }
            },
            y {
              { -36782, 10, -4 },
              { 582, 10, -3 },
              { -1075, 10, -3 },
              { -1709, 10, -3 },
              { -10515, 10, -4 },
              { -4015, 10, -4 },
              { 3769, 10, -4 },
              { -269, 10, -4 },
              { -21731, 10, -4 },
              { 17635, 10, -4 },
              { -2693, 10, -4 },
              { 453, 10, -4 },
              { -144, 10, -3 },
              { 4051, 10, -4 },
              { 25039, 10, -4 },
              { 4711, 10, -4 },
              { 10372, 10, -4 },
              { -7665, 10, -4 },
              { 12171, 10, -4 },
              { -5867, 10, -4 },
              { 18577, 10, -4 },
              { 10744, 10, -4 },
              { 5475, 10, -4 },
              { 9125, 10, -4 },
              { -22387, 10, -4 },
              { 22922, 10, -4 },
              { -13471, 10, -4 },
              { 5276, 10, -4 },
              { 16813, 10, -4 },
              { -15467, 10, -4 },
              { 35834, 10, -4 },
              { -315, 10, -4 },
              { 20185, 10, -4 },
              { -12218, 10, -4 },
              { 24341, 10, -4 },
              { 7359, 10, -4 },
              { 21695, 10, -4 },
              { 8554, 10, -4 },
              { -5475, 10, -4 },
              { 9147, 10, -4 }
            },
            z {
              { 7632, 10, -4 },
              { -5176, 10, -4 },
              { -2006, 10, -4 },
              { 4587, 10, -4 },
              { -4894, 10, -4 },
              { 68, 10, -4 },
              { -99, 10, -4 },
              { -3903, 10, -4 },
              { 3404, 10, -4 },
              { 1353, 10, -4 },
              { -1704, 10, -4 },
              { -191, 10, -4 },
              { 157, 10, -3 },
              { -353, 10, -3 },
              { 1199, 10, -4 },
              { -1857, 10, -4 },
              { 7009, 10, -4 },
              { -906, 10, -3 },
              { 5339, 10, -4 },
              { -1073, 10, -3 },
              { -406, 10, -4 },
              { 6034, 10, -4 },
              { 536, 10, -3 },
              { -8068, 10, -4 },
              { 8221, 10, -4 },
              { 2699, 10, -4 },
              { -2958, 10, -4 },
              { 8881, 10, -4 },
              { 13906, 10, -4 },
              { -14797, 10, -4 },
              { 2346, 10, -4 },
              { -3128, 10, -4 },
              { 10921, 10, -4 },
              { -17654, 10, -4 },
              { -526, 10, -4 },
              { 15538, 10, -4 },
              { 5741, 10, -4 },
              { -398, 10, -3 },
              { 5505, 10, -4 },
              { 1377, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00F7D2EF00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 920185, 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 { 35522, 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 {
                  "10 15 17821730545844382337",
                  "10162869 55 18041276665036394047",
                  "10165383 225 18260269660089129060",
                  "10411042 1 17833267524831658490",
                  "10595046 47 18341609287980463467",
                  "10670039 82 15913055278968967553",
                  "10835480 77 18188204300682212917",
                  "11638347 137 16805601447570700528",
                  "11724838 91 18260831522999274831",
                  "12236239 1 18272647956628999790",
                  "12516196 113 9583522014689119350",
                  "12730499 353 18260551091177715490",
                  "12788726 201 17417533502101858283",
                  "13073987 5 16588577600992673589",
                  "13533116 47 17458898241787770882",
                  "13631057 29 18267860769677189935",
                  "13668630 136 11095880471675491629",
                  "13685833 64 9583520919003051356",
                  "13885169 127 9295299331035065027",
                  "13955234 65 18116145580661720970",
                  "14251764 18 18060697295994365445",
                  "14461889 52 17894640274896041139",
                  "14528608 73 18342735243426456012",
                  "14933364 13 18413390942626901413",
                  "15183329 4 16415485956250123648",
                  "15188451 53 12324238373672854895",
                  "15475509 35 15792279381741266802",
                  "15690457 1 11891334270618938489",
                  "1577012 14 18343577464922359766",
                  "17980427 23 17023471978775527414",
                  "18335252 98 18408046226223086083",
                  "20157964 124 18412546492422779270",
                  "20281389 69 18333729104749361140",
                  "20505436 4 18272365373894313463",
                  "20642791 35 17489295417569395905",
                  "21033648 29 18265044911734122600",
                  "21049683 118 18191001582516471778",
                  "22224240 67 18040435503506089555",
                  "22956985 138 12614684184667973552",
                  "23559900 14 15697702788612089811",
                  "23845131 108 18186802500033727226",
                  "28498 318 9583523105711078401",
                  "335352 9 18410578380243068182",
                  "3472631 163 18273217529812407740",
                  "34797466 226 17988931045887176125",
                  "3545911 37 18334858307638729791",
                  "4073 2 18261115209230509106",
                  "4325135 7 18131351903640342317",
                  "4340502 62 17530965773942431395",
                  "445580 126 18411692193336583912",
                  "445580 37 16200159755688824113",
                  "474 4 18408041823121666298",
                  "5104073 3 17604702240916391953",
                  "5385378 56 18260263023874552954",
                  "54076057 127 18271254832922363531",
                  "543368 44 18342737429754882565",
                  "5758199 1 18409449197667602898",
                  "59682541 35 18041006163606010241",
                  "59682541 52 17346052099702270684",
                  "59755656 520 18334850658655981894",
                  "6438161 24 11527951119257000820"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 45637, 10, -2 },
                  { 2153, 10, -2 },
                  { 257, 10, -2 },
                  { 84, 10, -2 },
                  { 1901, 10, -2 },
                  { 206, 10, -2 },
                  { -4, 10, -2 },
                  { -1459, 10, -2 },
                  { 104, 10, -2 },
                  { -358, 10, -2 },
                  { 72, 10, -2 },
                  { 68, 10, -2 },
                  { 12, 10, -2 },
                  { -83, 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 { 972279, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2557, 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,
              11,
              4,
              7,
              5,
              10,
              8,
              3,
              9,
              2,
              6
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "34",
          "1 -0.38",
          "10 -0.15",
          "11 -0.15",
          "12 0.09",
          "13 0.3",
          "14 0.08",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.36",
          "20 -0.15",
          "21 -0.15",
          "22 0.28",
          "24 0.15",
          "25 0.37",
          "26 0.15",
          "27 0.15",
          "28 0.06",
          "29 0.15",
          "3 -0.11",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "4 -0.54",
          "5 -0.51",
          "6 0.08",
          "7 0.03",
          "8 -0.04",
          "9 0.5"
        }
      },
      {
        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 { 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 {
          "7",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "5 3 4 6 8 9 rings",
          "6 12 14 17 18 19 20 rings",
          "6 7 10 11 15 16 21 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}