PC-Compounds ::= {
  {
    id {
      id cid 16682713
    },
    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 {
        s,
        s,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        2,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27,
        27
      },
      aid2 {
        12,
        13,
        3,
        4,
        15,
        22,
        20,
        26,
        41,
        28,
        11,
        13,
        14,
        13,
        20,
        14,
        36,
        37,
        12,
        17,
        16,
        18,
        16,
        19,
        29,
        19,
        30,
        20,
        21,
        31,
        23,
        32,
        33,
        34,
        35,
        24,
        25,
        26,
        38,
        27,
        39,
        28,
        28,
        40
      },
      order {
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 21,
        ltop 18,
        lbottom 32,
        right 23,
        rtop 24,
        rbottom 25,
        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,
          41
        },
        conformers {
          {
            x {
              { 20189, 10, -4 },
              { 63701, 10, -4 },
              { 64059, 10, -4 },
              { 67573, 10, -4 },
              { -2453, 10, -3 },
              { -44261, 10, -4 },
              { -67822, 10, -4 },
              { 6714, 10, -4 },
              { -4538, 10, -4 },
              { -5395, 10, -4 },
              { 19999, 10, -4 },
              { 28579, 10, -4 },
              { 5595, 10, -4 },
              { -4806, 10, -4 },
              { 46985, 10, -4 },
              { 41901, 10, -4 },
              { 25374, 10, -4 },
              { -15892, 10, -4 },
              { 38803, 10, -4 },
              { -15385, 10, -4 },
              { -28575, 10, -4 },
              { 72345, 10, -4 },
              { -38213, 10, -4 },
              { -36363, 10, -4 },
              { -5069, 10, -3 },
              { -45974, 10, -4 },
              { -60515, 10, -4 },
              { -58859, 10, -4 },
              { 48133, 10, -4 },
              { 19675, 10, -4 },
              { 42718, 10, -4 },
              { -29823, 10, -4 },
              { 82954, 10, -4 },
              { 70909, 10, -4 },
              { 68527, 10, -4 },
              { -13975, 10, -4 },
              { 1289, 10, -4 },
              { -27161, 10, -4 },
              { -52028, 10, -4 },
              { -6985, 10, -3 },
              { -52395, 10, -4 }
            },
            y {
              { -20754, 10, -4 },
              { 10799, 10, -4 },
              { 2434, 10, -3 },
              { 7582, 10, -4 },
              { -31377, 10, -4 },
              { 15218, 10, -4 },
              { 20345, 10, -4 },
              { -6686, 10, -4 },
              { -25688, 10, -4 },
              { 10522, 10, -4 },
              { -143, 10, -3 },
              { -7692, 10, -4 },
              { -17793, 10, -4 },
              { -1957, 10, -4 },
              { 5982, 10, -4 },
              { -4097, 10, -4 },
              { 8356, 10, -4 },
              { -9957, 10, -4 },
              { 12093, 10, -4 },
              { -23269, 10, -4 },
              { -6676, 10, -4 },
              { 16, 10, -4 },
              { -32, 10, -4 },
              { 4338, 10, -4 },
              { 2928, 10, -4 },
              { 11064, 10, -4 },
              { 9625, 10, -4 },
              { 142, 10, -2 },
              { -9236, 10, -4 },
              { 13087, 10, -4 },
              { 19724, 10, -4 },
              { -1028, 10, -3 },
              { 2581, 10, -4 },
              { -1032, 10, -3 },
              { 1521, 10, -4 },
              { 13619, 10, -4 },
              { 17557, 10, -4 },
              { 2236, 10, -4 },
              { -351, 10, -4 },
              { 11881, 10, -4 },
              { 19841, 10, -4 }
            },
            z {
              { 15624, 10, -4 },
              { 1834, 10, -4 },
              { -3296, 10, -4 },
              { 15415, 10, -4 },
              { -2275, 10, -4 },
              { 24872, 10, -4 },
              { 10672, 10, -4 },
              { -2199, 10, -4 },
              { 7166, 10, -4 },
              { -14667, 10, -4 },
              { -2365, 10, -4 },
              { 6937, 10, -4 },
              { 6031, 10, -4 },
              { -8763, 10, -4 },
              { 333, 10, -4 },
              { 8467, 10, -4 },
              { -10667, 10, -4 },
              { -8406, 10, -4 },
              { -9225, 10, -4 },
              { -1007, 10, -4 },
              { -1465, 10, -3 },
              { -9294, 10, -4 },
              { -8393, 10, -4 },
              { 5358, 10, -4 },
              { -15242, 10, -4 },
              { 11848, 10, -4 },
              { -9083, 10, -4 },
              { 4979, 10, -4 },
              { 15716, 10, -4 },
              { -18571, 10, -4 },
              { -15908, 10, -4 },
              { -24834, 10, -4 },
              { -8913, 10, -4 },
              { -6087, 10, -4 },
              { -1941, 10, -3 },
              { -19061, 10, -4 },
              { -11846, 10, -4 },
              { 10712, 10, -4 },
              { -25506, 10, -4 },
              { -14104, 10, -4 },
              { 27538, 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 "00FE8ED900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 899103, 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 { 61055, 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 16950563285612379156",
                  "10493431 412 18260546732044203975",
                  "10670039 82 17275106081306990353",
                  "10674148 151 18341898472919186870",
                  "10906281 52 18113907108732265918",
                  "11089746 13 18272645779228461908",
                  "11823591 26 18411132516084821191",
                  "12236239 1 18343014467861493559",
                  "12390115 104 18336269023738366170",
                  "12596602 18 18410014317254742515",
                  "12616971 3 17023180574361331982",
                  "12760667 363 9871749105074681727",
                  "12788726 201 17917149403245068800",
                  "13583140 156 14924487724130540535",
                  "13631057 29 18338790247974292319",
                  "13782708 43 10953724613584167444",
                  "13914758 101 17203334377893847366",
                  "13947920 75 17775567524371899209",
                  "14251752 14 16343704309750619340",
                  "14394314 77 18341334405837614249",
                  "14765038 42 18260552255482948948",
                  "14840074 17 18186519895242532381",
                  "14955137 171 16732989721595401660",
                  "15183329 4 16487258742348108306",
                  "15188451 53 13406798839553039169",
                  "15238133 3 17916853647829016506",
                  "15348495 7 16009037214803107004",
                  "15575132 122 18129098931928690225",
                  "1577012 14 18201152170636898151",
                  "17913733 40 17967251979264368219",
                  "18222031 100 10879993549741933374",
                  "20105231 36 17313108510794272538",
                  "20505436 4 18131067083786299047",
                  "21033648 29 17774144838831736786",
                  "21033650 10 16917352519784491387",
                  "21236236 1 18261951976418574871",
                  "21424621 283 18202002118357013216",
                  "21623969 137 17385444301909755928",
                  "21756936 100 18272369785125789135",
                  "21792961 116 14979962471145226484",
                  "221357 26 12679173878730963867",
                  "22224240 67 17967251996934704627",
                  "22393880 68 14692275245247908853",
                  "23198884 109 17561362889525402991",
                  "23536364 44 12319464251367637531",
                  "23559900 14 18263358252808170300",
                  "23569914 152 7876471624792057240",
                  "24771293 8 17824819182621360524",
                  "25147074 1 18190438584686049395",
                  "2838139 119 17775566446398690857",
                  "3009799 131 13254795715967118534",
                  "3178227 256 17240203236267264964",
                  "3680242 22 17822279198674504176",
                  "38570 142 18412270510371941874",
                  "397830 11 13623533506399673076",
                  "4093350 32 18059855026869408142",
                  "4098825 35 14405190568976626715",
                  "4340502 62 15357691964527545176",
                  "437795 51 16298946447370405522",
                  "445580 204 18059856151375087289",
                  "44802255 64 16415196836321719956",
                  "5104073 3 17823689953623577168",
                  "5385378 56 18188205412804526978",
                  "5758199 1 18334857216426931640",
                  "5937810 71 18191600846819962964",
                  "59755656 520 18410290315467960854",
                  "6328613 192 18341895238139607976",
                  "636775 72 18201429337904862776",
                  "7226269 152 18343865523810102521",
                  "7970288 3 9151165450892752561"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 53964, 10, -2 },
                  { 1783, 10, -2 },
                  { 239, 10, -2 },
                  { 158, 10, -2 },
                  { 802, 10, -2 },
                  { 143, 10, -2 },
                  { -47, 10, -2 },
                  { -1335, 10, -2 },
                  { -256, 10, -2 },
                  { -43, 10, -2 },
                  { -45, 10, -2 },
                  { -139, 10, -2 },
                  { -33, 10, -2 },
                  { -175, 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 { 1170865, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 297, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2010.05.05"
            },
            value ivec {
              1,
              7,
              6,
              4,
              8,
              2,
              5,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "37",
          "1 -0.24",
          "10 -0.9",
          "11 0.1",
          "12 0.1",
          "13 0.64",
          "14 0.2",
          "15 -0.01",
          "16 -0.15",
          "17 -0.15",
          "18 0.01",
          "19 -0.15",
          "2 1.2",
          "20 0.77",
          "21 -0.15",
          "22 0.11",
          "24 -0.15",
          "25 -0.15",
          "26 0.09",
          "27 -0.14",
          "28 0.54",
          "29 0.15",
          "3 -0.65",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "36 0.4",
          "37 0.4",
          "38 0.15",
          "39 0.15",
          "4 -0.65",
          "40 0.15",
          "41 0.45",
          "5 -0.57",
          "6 -0.53",
          "7 -0.57",
          "8 -0.25",
          "9 -0.66"
        }
      },
      {
        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 { 2, 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 {
          "12",
          "1 10 cation",
          "1 10 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 donor",
          "1 7 acceptor",
          "1 9 donor",
          "5 1 8 11 12 13 rings",
          "6 11 12 15 16 17 19 rings",
          "6 23 24 25 26 27 28 rings",
          "6 8 9 13 14 18 20 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      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 9
    }
  }
}