PC-Compound ::= {
  id {
    id cid 50917769
  },
  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
    },
    element {
      o,
      n,
      n,
      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,
      h,
      h
    }
  },
  bonds {
    aid1 {
      1,
      2,
      2,
      2,
      3,
      3,
      4,
      4,
      4,
      5,
      5,
      6,
      6,
      7,
      9,
      9,
      10,
      10,
      11,
      11,
      12,
      12,
      13,
      13,
      14,
      15,
      15,
      16,
      16,
      17,
      17,
      18,
      18,
      19,
      19,
      20,
      21,
      22,
      22,
      23,
      23,
      24,
      24,
      25
    },
    aid2 {
      8,
      7,
      8,
      26,
      21,
      24,
      5,
      6,
      11,
      7,
      10,
      8,
      9,
      12,
      15,
      16,
      13,
      27,
      17,
      28,
      14,
      29,
      14,
      30,
      31,
      18,
      32,
      19,
      33,
      21,
      34,
      20,
      35,
      20,
      36,
      37,
      22,
      23,
      38,
      25,
      39,
      25,
      40,
      41
    },
    order {
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      double,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      double,
      single,
      single,
      single,
      single,
      double,
      single,
      single,
      double,
      single,
      single,
      single,
      single
    }
  },
  stereo {
    planar {
      left 11,
      ltop 4,
      lbottom 28,
      right 17,
      rtop 34,
      rbottom 21,
      parity opposite,
      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,
        41
      },
      conformers {
        {
          x {
            { 297, 10, -2 },
            { 36216, 10, -4 },
            { -31291, 10, -4 },
            { 9371, 10, -4 },
            { 20058, 10, -4 },
            { 12639, 10, -4 },
            { 33229, 10, -4 },
            { 26823, 10, -4 },
            { 264, 10, -3 },
            { 17479, 10, -4 },
            { -4527, 10, -4 },
            { 43569, 10, -4 },
            { 27777, 10, -4 },
            { 4081, 10, -3 },
            { -3997, 10, -4 },
            { -243, 10, -4 },
            { -12995, 10, -4 },
            { -13518, 10, -4 },
            { -9763, 10, -4 },
            { -16401, 10, -4 },
            { -27058, 10, -4 },
            { -35068, 10, -4 },
            { -48272, 10, -4 },
            { -44184, 10, -4 },
            { -52995, 10, -4 },
            { 45868, 10, -4 },
            { 7458, 10, -4 },
            { -7318, 10, -4 },
            { 53773, 10, -4 },
            { 25592, 10, -4 },
            { 48798, 10, -4 },
            { -1853, 10, -4 },
            { 4849, 10, -4 },
            { -968, 10, -3 },
            { -18686, 10, -4 },
            { -12009, 10, -4 },
            { -23815, 10, -4 },
            { -31343, 10, -4 },
            { -54871, 10, -4 },
            { -47374, 10, -4 },
            { -63249, 10, -4 }
          },
          y {
            { -26699, 10, -4 },
            { -4843, 10, -4 },
            { 12881, 10, -4 },
            { 2232, 10, -4 },
            { 12538, 10, -4 },
            { -10763, 10, -4 },
            { 8677, 10, -4 },
            { -14869, 10, -4 },
            { -21465, 10, -4 },
            { 26199, 10, -4 },
            { 5895, 10, -4 },
            { 18077, 10, -4 },
            { 35627, 10, -4 },
            { 3157, 10, -3 },
            { -25171, 10, -4 },
            { -27948, 10, -4 },
            { 8919, 10, -4 },
            { -3536, 10, -3 },
            { -38137, 10, -4 },
            { -41843, 10, -4 },
            { 12764, 10, -4 },
            { 15981, 10, -4 },
            { 1955, 10, -3 },
            { 16399, 10, -4 },
            { 19788, 10, -4 },
            { -736, 10, -3 },
            { 29809, 10, -4 },
            { 6363, 10, -4 },
            { 14982, 10, -4 },
            { 46149, 10, -4 },
            { 38906, 10, -4 },
            { -20225, 10, -4 },
            { -25177, 10, -4 },
            { 8572, 10, -4 },
            { -38246, 10, -4 },
            { -43185, 10, -4 },
            { -49776, 10, -4 },
            { 15781, 10, -4 },
            { 2214, 10, -3 },
            { 16428, 10, -4 },
            { 22539, 10, -4 }
          },
          z {
            { -4458, 10, -4 },
            { -312, 10, -3 },
            { 10075, 10, -4 },
            { 2292, 10, -4 },
            { 1631, 10, -4 },
            { 251, 10, -4 },
            { -1075, 10, -4 },
            { -2635, 10, -4 },
            { 582, 10, -4 },
            { 3646, 10, -4 },
            { 4888, 10, -4 },
            { -1783, 10, -4 },
            { 2948, 10, -4 },
            { 232, 10, -4 },
            { -11113, 10, -4 },
            { 12591, 10, -4 },
            { -489, 10, -3 },
            { -10799, 10, -4 },
            { 12905, 10, -4 },
            { 121, 10, -3 },
            { -2763, 10, -4 },
            { -13602, 10, -4 },
            { -11102, 10, -4 },
            { 12115, 10, -4 },
            { 1974, 10, -4 },
            { -5061, 10, -4 },
            { 5825, 10, -4 },
            { 1538, 10, -3 },
            { -3893, 10, -4 },
            { 4539, 10, -4 },
            { -305, 10, -4 },
            { -20556, 10, -4 },
            { 21791, 10, -4 },
            { -15247, 10, -4 },
            { -19905, 10, -4 },
            { 22255, 10, -4 },
            { 1455, 10, -4 },
            { -23792, 10, -4 },
            { -19327, 10, -4 },
            { 22485, 10, -4 },
            { 4157, 10, -4 }
          },
          data {
            {
              urn {
                label "Conformer",
                name "ID",
                datatype uint64,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2010.09.21"
              },
              value sval "0308F18900000001"
            },
            {
              urn {
                label "Energy",
                name "MMFF94 NoEstat",
                datatype double,
                version "1.7.2",
                software "Szybki",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 8531, 10, -2 }
            },
            {
              urn {
                label "Feature",
                name "Self Overlap",
                datatype double,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.11.26"
              },
              value fval { 35548, 10, -3 }
            },
            {
              urn {
                label "Fingerprint",
                name "Shape",
                datatype stringlist,
                version "2.1",
                software "PubChem",
                source "ncbi.nlm.nih.gov",
                release "2012.01.18"
              },
              value slist {
                "10411042 1 17617376620603372350",
                "104564 63 17977947886835368938",
                "10670039 82 17549810094027274828",
                "10688039 33 17549822187894784123",
                "10930396 42 17979943793447930890",
                "1100329 8 18411423951217551922",
                "11421498 54 17315071301962652371",
                "11582403 64 15835703622363788789",
                "12156800 1 17909232855501245647",
                "12553582 1 17689154938903629323",
                "12730499 353 18271522117653786185",
                "12741549 16 16834342454093493119",
                "12788726 201 17836100969498413882",
                "13140716 1 18412543249511415955",
                "13149001 5 18263339508843001150",
                "13540713 4 18116984491554866652",
                "13583140 156 16773257114074883712",
                "1361 2 18342471322451141717",
                "13692114 37 18117297877426546991",
                "138480 1 17762339523574862195",
                "13911987 19 18053358171194764366",
                "14028597 1 17342402695211975699",
                "14955137 171 17912096245789446506",
                "15439362 3 18409449202490922540",
                "15664445 248 17756981573094627647",
                "16728300 4 16982961680278958050",
                "17138139 8 17681872573135341415",
                "18681886 176 18120385499182195458",
                "19427546 62 18411981351936310357",
                "21197605 99 18338503155053667155",
                "21307412 95 18043221683931257972",
                "21421861 104 17329417862504099571",
                "21641784 216 17551784820461357756",
                "22182937 141 18265331707515948960",
                "2255824 54 18192155004257091921",
                "23558518 356 18056481643115667706",
                "23559900 14 18260264136803598492",
                "238 59 18337953518917919491",
                "23845131 108 18343304769317926307",
                "266924 87 17976826380748609726",
                "283562 15 17762909766340515226",
                "3060560 45 18268153234751647526",
                "3178227 256 18196926884362937611",
                "350125 39 17905038154459902176",
                "469060 322 16629415644734196919",
                "474 4 18335986453771692481",
                "633830 44 18114453578442777653",
                "6443956 14 17906166605086428996",
                "81228 2 17838905836714505633",
                "8272917 22 18119246414258373949",
                "9777508 108 18267022752098947417",
                "9981440 41 16883893139510625312",
                "9999458 23 18268992162202898575"
              }
            },
            {
              urn {
                label "Shape",
                name "Multipoles",
                datatype doublevec,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fvec {
                { 49866, 10, -2 },
                { 858, 10, -2 },
                { 572, 10, -2 },
                { 111, 10, -2 },
                { 341, 10, -2 },
                { 469, 10, -2 },
                { 2, 10, -2 },
                { -1052, 10, -2 },
                { -54, 10, -2 },
                { 118, 10, -2 },
                { 37, 10, -2 },
                { 1, 10, 0 },
                { 31, 10, -2 },
                { 49, 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 { 111168, 10, -2 }
            },
            {
              urn {
                label "Shape",
                name "Volume",
                datatype double,
                version "1.8.3",
                software "OEShape",
                source "openeye.com",
                release "2012.11.26"
              },
              value fval { 2614, 10, -1 }
            }
          }
        }
      },
      data {
        {
          urn {
            label "Conformer",
            name "RMSD",
            datatype double,
            release "2010.09.21"
          },
          value fval { 6, 10, -1 }
        },
        {
          urn {
            label "Diverse Conformer",
            name "ID List",
            datatype uintvec,
            release "2010.09.21"
          },
          value ivec {
            1,
            7,
            6,
            3,
            4,
            8,
            2,
            5
          }
        }
      }
    }
  },
  props {
    {
      urn {
        label "Charge",
        name "MMFF94 Partial",
        datatype stringlist,
        version "1.7.6",
        software "OEChem",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "41",
        "1 -0.57",
        "10 -0.15",
        "11 -0.15",
        "12 -0.15",
        "13 -0.15",
        "14 -0.15",
        "15 -0.15",
        "16 -0.15",
        "17 -0.18",
        "18 -0.15",
        "19 -0.15",
        "2 -0.55",
        "20 -0.15",
        "21 0.34",
        "22 -0.15",
        "23 -0.15",
        "24 0.16",
        "25 -0.15",
        "26 0.37",
        "27 0.15",
        "28 0.15",
        "29 0.15",
        "3 -0.62",
        "30 0.15",
        "31 0.15",
        "32 0.15",
        "33 0.15",
        "34 0.15",
        "35 0.15",
        "36 0.15",
        "37 0.15",
        "38 0.15",
        "39 0.15",
        "4 -0.03",
        "40 0.15",
        "41 0.15",
        "5 0.03",
        "6 -0.01",
        "7 0.12",
        "8 0.62",
        "9 0.03"
      }
    },
    {
      urn {
        label "Count",
        name "Effective Rotor",
        datatype double,
        version "1.7.6",
        software "OEChem",
        source "ncbi.nlm.nih.gov",
        release "2012.01.18"
      },
      value fval { 3, 10, 0 }
    },
    {
      urn {
        label "Features",
        name "Pharmacophore",
        datatype stringlist,
        parameters "ImplicitMillsDean merged",
        version "1.8.1",
        software "OEShape",
        source "openeye.com",
        release "2012.05.21"
      },
      value slist {
        "7",
        "1 1 acceptor",
        "1 2 donor",
        "1 3 acceptor",
        "6 2 4 5 6 7 8 rings",
        "6 3 21 22 23 24 25 rings",
        "6 5 7 10 12 13 14 rings",
        "6 9 15 16 18 19 20 rings"
      }
    }
  },
  count {
    heavy-atom 25,
    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
  }
}