PC-Compounds ::= {
  {
    id {
      id cid 20846828
    },
    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 {
        cl,
        s,
        o,
        o,
        n,
        n,
        n,
        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,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        14,
        16,
        17,
        17,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        16,
        22,
        26,
        15,
        18,
        8,
        15,
        29,
        7,
        18,
        36,
        23,
        10,
        11,
        12,
        13,
        18,
        12,
        27,
        13,
        28,
        30,
        31,
        15,
        16,
        17,
        19,
        20,
        32,
        21,
        33,
        21,
        34,
        35,
        23,
        24,
        37,
        25,
        38,
        26,
        39,
        40
      },
      order {
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 7,
        ltop -1,
        lbottom 6,
        right 23,
        rtop 37,
        rbottom 22,
        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
        },
        conformers {
          {
            x {
              { -52916, 10, -4 },
              { 74611, 10, -4 },
              { -34, 10, -1 },
              { 29274, 10, -4 },
              { -31305, 10, -4 },
              { 32538, 10, -4 },
              { 46018, 10, -4 },
              { -17496, 10, -4 },
              { 10114, 10, -4 },
              { -12004, 10, -4 },
              { -9183, 10, -4 },
              { 1801, 10, -4 },
              { 4621, 10, -4 },
              { -53312, 10, -4 },
              { -38554, 10, -4 },
              { -60618, 10, -4 },
              { -59848, 10, -4 },
              { 24507, 10, -4 },
              { -74458, 10, -4 },
              { -73689, 10, -4 },
              { -80995, 10, -4 },
              { 66913, 10, -4 },
              { 52392, 10, -4 },
              { 75995, 10, -4 },
              { 89451, 10, -4 },
              { 90141, 10, -4 },
              { -18364, 10, -4 },
              { -12674, 10, -4 },
              { -36663, 10, -4 },
              { 5885, 10, -4 },
              { 1072, 10, -3 },
              { -54321, 10, -4 },
              { -80299, 10, -4 },
              { -78781, 10, -4 },
              { -91772, 10, -4 },
              { 28786, 10, -4 },
              { 46969, 10, -4 },
              { 73224, 10, -4 },
              { 98181, 10, -4 },
              { 99022, 10, -4 }
            },
            y {
              { 27187, 10, -4 },
              { 23055, 10, -4 },
              { 14313, 10, -4 },
              { -25699, 10, -4 },
              { -6195, 10, -4 },
              { -2811, 10, -4 },
              { -4105, 10, -4 },
              { -8175, 10, -4 },
              { -12145, 10, -4 },
              { -19587, 10, -4 },
              { 1251, 10, -4 },
              { -21571, 10, -4 },
              { -734, 10, -4 },
              { 3671, 10, -4 },
              { 4555, 10, -4 },
              { 13425, 10, -4 },
              { -7318, 10, -4 },
              { -14216, 10, -4 },
              { 12189, 10, -4 },
              { -8551, 10, -4 },
              { 1202, 10, -4 },
              { 7764, 10, -4 },
              { 7157, 10, -4 },
              { -2592, 10, -4 },
              { 2089, 10, -4 },
              { 15843, 10, -4 },
              { -27011, 10, -4 },
              { 10287, 10, -4 },
              { -13517, 10, -4 },
              { -30507, 10, -4 },
              { 6696, 10, -4 },
              { -14983, 10, -4 },
              { 19702, 10, -4 },
              { -17098, 10, -4 },
              { 241, 10, -4 },
              { 6618, 10, -4 },
              { 16803, 10, -4 },
              { -13057, 10, -4 },
              { -4306, 10, -4 },
              { 22001, 10, -4 }
            },
            z {
              { -11576, 10, -4 },
              { 67, 10, -3 },
              { 9666, 10, -4 },
              { -1251, 10, -4 },
              { -1514, 10, -4 },
              { -81, 10, -4 },
              { -48, 10, -4 },
              { -1322, 10, -4 },
              { -915, 10, -4 },
              { -7168, 10, -4 },
              { 4729, 10, -4 },
              { -6965, 10, -4 },
              { 4932, 10, -4 },
              { 2252, 10, -4 },
              { 3798, 10, -4 },
              { -4535, 10, -4 },
              { 7828, 10, -4 },
              { -711, 10, -4 },
              { -5744, 10, -4 },
              { 662, 10, -3 },
              { -165, 10, -4 },
              { 302, 10, -4 },
              { 229, 10, -4 },
              { 113, 10, -4 },
              { 275, 10, -4 },
              { 58, 10, -3 },
              { -11923, 10, -4 },
              { 9521, 10, -4 },
              { -6131, 10, -4 },
              { -11615, 10, -4 },
              { 9991, 10, -4 },
              { 13204, 10, -4 },
              { -10999, 10, -4 },
              { 10976, 10, -4 },
              { -1101, 10, -4 },
              { -141, 10, -4 },
              { 424, 10, -4 },
              { -128, 10, -4 },
              { 173, 10, -4 },
              { 754, 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 "013E18EC00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 707405, 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 { 40602, 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 18333448746532602331",
                  "10299344 5 13183021812929684341",
                  "10369192 42 18413105052766475207",
                  "10429389 143 17967523542422092949",
                  "106641 1 18113339734619657771",
                  "10669705 176 18343586226771831078",
                  "10670039 82 17704073958356125497",
                  "10674148 151 11527946746563386791",
                  "10835480 77 18335980853825279173",
                  "10904742 90 18335419080360724074",
                  "11315181 36 18343022178108440433",
                  "12643181 29 9943803387688088789",
                  "12838862 33 18271229582983262120",
                  "13150687 139 17489316282974278726",
                  "13540713 4 16341711036693061378",
                  "13540713 5 14636588374188886386",
                  "13668630 136 11095885964922539828",
                  "13685833 64 8646769998035183406",
                  "13911987 19 17846493700176650487",
                  "14123256 10 17988925565260986248",
                  "14150022 121 15864061044924501951",
                  "14251764 18 17530683216892060764",
                  "14251764 46 18343022194170009866",
                  "14257110 125 18342739615655683978",
                  "14344974 52 17203038694753747904",
                  "14428016 86 18343586231346268918",
                  "15183329 4 16630525124468999782",
                  "15289351 153 18342172212469958512",
                  "15461852 350 18060134384025971159",
                  "1577012 14 18341323462165459102",
                  "15840311 113 18113903789060318948",
                  "15849732 13 18408887347289210756",
                  "16758388 162 18336254688366251128",
                  "16989713 51 17487609952238976239",
                  "1754911 235 18131631183930923973",
                  "17686467 74 18040435525555834921",
                  "17899979 19 18409733975506689976",
                  "1818759 1 8646773317934445288",
                  "18335252 114 18201716254736355880",
                  "18335252 98 18412831296136742755",
                  "18603816 31 12613042734039868425",
                  "18643901 69 11672067445261436385",
                  "19427546 20 18200869703148988871",
                  "19611394 137 18042980946096831523",
                  "20105231 36 12751230446651705029",
                  "20281389 69 18334293167663515540",
                  "20505436 4 18409722981092129442",
                  "21049683 271 18201999950116610097",
                  "21150785 3 15770058328451644844",
                  "21365058 27 16415763024965052959",
                  "22224240 67 16588023528552076362",
                  "22288116 15 17274810407157486351",
                  "246663 6 11095884873605220756",
                  "249057 3 15697713796312595256",
                  "306946 40 17385991855360327613",
                  "335352 9 18202002161992605044",
                  "3627633 1 17619906597033621190",
                  "395649 100 18263359347661639319",
                  "4073 2 18260552237839499531",
                  "437795 83 18272083839030939037",
                  "5283156 175 9439406835335073450",
                  "54039377 194 9223227459692246193",
                  "59682541 35 17967817166816512217",
                  "6126387 218 12396293768782765287",
                  "636775 72 18262798463756338157",
                  "636775 8 15625932189227439773",
                  "67123 10 18409449206305010371",
                  "9953998 17 17168144567959856291"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 51411, 10, -2 },
                  { 3013, 10, -2 },
                  { 23, 10, -1 },
                  { 82, 10, -2 },
                  { 3063, 10, -2 },
                  { 29, 10, -2 },
                  { -3, 10, -2 },
                  { 1651, 10, -2 },
                  { 102, 10, -2 },
                  { 17, 10, -2 },
                  { -6, 10, -1 },
                  { -82, 10, -2 },
                  { 1, 10, -1 },
                  { 125, 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 { 1091336, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2866, 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,
              37,
              36,
              25,
              13,
              30,
              20,
              29,
              15,
              32,
              33,
              24,
              27,
              31,
              17,
              34,
              22,
              16,
              5,
              18,
              8,
              35,
              14,
              23,
              3,
              26,
              12,
              28,
              21,
              9,
              11,
              19,
              6,
              2,
              4,
              10,
              7
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "40",
          "1 -0.18",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 0.09",
          "15 0.54",
          "16 0.18",
          "17 -0.15",
          "18 0.54",
          "19 -0.15",
          "2 -0.08",
          "20 -0.15",
          "21 -0.15",
          "22 -0.05",
          "23 0.47",
          "24 -0.15",
          "25 -0.15",
          "26 -0.11",
          "27 0.15",
          "28 0.15",
          "29 0.37",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.37",
          "37 0.06",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "5 -0.55",
          "6 -0.37",
          "7 -0.51",
          "8 0.12",
          "9 0.09"
        }
      },
      {
        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 { 7, 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 {
          "8",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 donor",
          "1 7 acceptor",
          "5 2 22 24 25 26 rings",
          "6 14 16 17 19 20 21 rings",
          "6 8 9 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      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 5
    }
  }
}