PC-Compounds ::= {
  {
    id {
      id cid 22501085
    },
    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
      },
      element {
        o,
        n,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        24,
        24
      },
      aid2 {
        9,
        3,
        6,
        9,
        10,
        5,
        8,
        18,
        35,
        11,
        12,
        13,
        14,
        15,
        9,
        10,
        16,
        13,
        25,
        14,
        26,
        27,
        28,
        17,
        29,
        30,
        31,
        32,
        33,
        24,
        34,
        19,
        20,
        21,
        36,
        22,
        37,
        23,
        38,
        23,
        39,
        40,
        41,
        42
      },
      order {
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 4,
        ltop -1,
        lbottom 5,
        right 8,
        rtop 10,
        rbottom 9,
        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,
          42
        },
        conformers {
          {
            x {
              { 421, 10, -3 },
              { -8966, 10, -4 },
              { -6262, 10, -4 },
              { 25683, 10, -4 },
              { 2852, 10, -3 },
              { -2181, 10, -3 },
              { -47665, 10, -4 },
              { 13141, 10, -4 },
              { 2367, 10, -4 },
              { 6593, 10, -4 },
              { -23786, 10, -4 },
              { -32761, 10, -4 },
              { -36713, 10, -4 },
              { -45689, 10, -4 },
              { -6149, 10, -3 },
              { 14085, 10, -4 },
              { -67721, 10, -4 },
              { 41778, 10, -4 },
              { 4445, 10, -3 },
              { 5228, 10, -3 },
              { 57626, 10, -4 },
              { 65454, 10, -4 },
              { 68126, 10, -4 },
              { -71448, 10, -4 },
              { -15981, 10, -4 },
              { -31561, 10, -4 },
              { -38138, 10, -4 },
              { -54137, 10, -4 },
              { -67923, 10, -4 },
              { -61395, 10, -4 },
              { 7155, 10, -4 },
              { 19904, 10, -4 },
              { 20852, 10, -4 },
              { -69401, 10, -4 },
              { 21395, 10, -4 },
              { 3636, 10, -3 },
              { 50563, 10, -4 },
              { 59707, 10, -4 },
              { 73636, 10, -4 },
              { 78384, 10, -4 },
              { -70071, 10, -4 },
              { -75956, 10, -4 }
            },
            y {
              { 8916, 10, -4 },
              { -10986, 10, -4 },
              { -24658, 10, -4 },
              { -10373, 10, -4 },
              { 2767, 10, -4 },
              { -593, 10, -3 },
              { 4241, 10, -4 },
              { -12996, 10, -4 },
              { -2973, 10, -4 },
              { -26162, 10, -4 },
              { 7788, 10, -4 },
              { -14563, 10, -4 },
              { 12873, 10, -4 },
              { -9478, 10, -4 },
              { 9668, 10, -4 },
              { -3881, 10, -3 },
              { 13292, 10, -4 },
              { 7373, 10, -4 },
              { 20998, 10, -4 },
              { -1674, 10, -4 },
              { 25576, 10, -4 },
              { 2903, 10, -4 },
              { 16529, 10, -4 },
              { 25678, 10, -4 },
              { 15237, 10, -4 },
              { -25294, 10, -4 },
              { 23582, 10, -4 },
              { -1631, 10, -3 },
              { 2275, 10, -4 },
              { 18327, 10, -4 },
              { -47246, 10, -4 },
              { -3836, 10, -3 },
              { -40265, 10, -4 },
              { 5232, 10, -4 },
              { 9846, 10, -4 },
              { 28154, 10, -4 },
              { -12351, 10, -4 },
              { 36184, 10, -4 },
              { -4137, 10, -4 },
              { 20093, 10, -4 },
              { 34068, 10, -4 },
              { 27587, 10, -4 }
            },
            z {
              { 2068, 10, -4 },
              { 677, 10, -4 },
              { -936, 10, -4 },
              { -1152, 10, -4 },
              { 102, 10, -4 },
              { 1923, 10, -4 },
              { 4431, 10, -4 },
              { -75, 10, -3 },
              { 911, 10, -4 },
              { -1804, 10, -4 },
              { 3498, 10, -4 },
              { 1601, 10, -4 },
              { 4751, 10, -4 },
              { 2855, 10, -4 },
              { 5778, 10, -4 },
              { -3566, 10, -4 },
              { -7454, 10, -4 },
              { -127, 10, -4 },
              { 1212, 10, -4 },
              { -1682, 10, -4 },
              { 994, 10, -4 },
              { -1899, 10, -4 },
              { -561, 10, -4 },
              { -10871, 10, -4 },
              { 3863, 10, -4 },
              { 384, 10, -4 },
              { 5962, 10, -4 },
              { 2574, 10, -4 },
              { 10727, 10, -4 },
              { 1253, 10, -3 },
              { -4104, 10, -4 },
              { -12808, 10, -4 },
              { 4894, 10, -4 },
              { -14558, 10, -4 },
              { 1248, 10, -4 },
              { 2433, 10, -4 },
              { -275, 10, -3 },
              { 2037, 10, -4 },
              { -3109, 10, -4 },
              { -73, 10, -3 },
              { -4143, 10, -4 },
              { -20547, 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 "015756DD00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 871737, 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 { 40598, 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 18113904866500764265",
                  "10411042 1 17403739342120734382",
                  "10835480 77 18335700491250405245",
                  "11719270 70 18341044134318858162",
                  "12107183 9 18409441472177063370",
                  "12236239 1 18114462353245111914",
                  "12403259 118 17750242563417597687",
                  "12760667 363 8718825388797339793",
                  "12838862 33 18340189847969955576",
                  "13540713 4 18264226767667365187",
                  "13631057 29 18130221692420187135",
                  "13673619 4 11600002159295829291",
                  "13782708 43 11743833660487037765",
                  "13785724 45 17978791213040746970",
                  "14117953 113 18335706031325980492",
                  "14123256 34 9367348145389680689",
                  "14790565 3 18340493347728604392",
                  "14931854 50 17917716777136422608",
                  "15183329 4 18272939323617149448",
                  "17980427 23 17749957777005563935",
                  "18335252 114 18342452617435764676",
                  "18335252 98 18409733963892516003",
                  "18608769 82 18339366379081845547",
                  "19427546 20 18270395114088171831",
                  "19611394 137 17970081135021705595",
                  "20281389 69 18260548918140346497",
                  "20554085 129 18059840771624741010",
                  "20567600 254 18411418410086857860",
                  "20715895 44 18411421726392759380",
                  "21033648 29 18268700770605994680",
                  "21049683 118 18267561659405981090",
                  "21150785 3 16415476056482602549",
                  "21236236 1 18269838781851288511",
                  "21279426 13 18271816730676602678",
                  "21298829 104 18410577241481389117",
                  "21403212 168 18409724037753570522",
                  "21859007 373 17097764674279006023",
                  "22288116 15 17560791182993502485",
                  "23559900 14 18201151161193717713",
                  "2838139 119 18410852178799807485",
                  "293599 30 18412547643257671874",
                  "335352 9 18413112750044279366",
                  "3411729 13 18334011653584193850",
                  "34934 24 18410571761076199843",
                  "3627633 1 17617379923312423306",
                  "4073 2 18041566961543777290",
                  "5104073 3 18261404291343127947",
                  "5283384 27 18114173121689730109",
                  "59755656 215 18410014290862563197",
                  "59755656 520 18336825385797472566",
                  "6327066 14 18411135865853337764",
                  "77188 2 17546166303396526686",
                  "8863177 126 10807348850934081181",
                  "9981440 41 18334866059949958203"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 46812, 10, -2 },
                  { 189, 10, -1 },
                  { 324, 10, -2 },
                  { 73, 10, -2 },
                  { 162, 10, -2 },
                  { 206, 10, -2 },
                  { -6, 10, -2 },
                  { -1827, 10, -2 },
                  { -223, 10, -2 },
                  { -103, 10, -2 },
                  { -54, 10, -2 },
                  { 71, 10, -2 },
                  { -18, 10, -2 },
                  { 114, 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 { 1010146, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2561, 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,
              7,
              9,
              16,
              5,
              11,
              15,
              4,
              14,
              3,
              17,
              13,
              19,
              2,
              6,
              8,
              18,
              10,
              12
            }
          }
        }
      }
    },
    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 -0.57",
          "10 0.39",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 0.28",
          "16 0.06",
          "17 -0.29",
          "18 0.1",
          "19 -0.15",
          "2 -0.11",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.3",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "3 -0.51",
          "34 0.15",
          "35 0.4",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.49",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "5 -0.46",
          "6 0.12",
          "7 -0.14",
          "8 0.45",
          "9 0.63"
        }
      },
      {
        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 { 52, 10, -1 }
      },
      {
        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 1 acceptor",
          "1 24 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "5 2 3 8 9 10 rings",
          "6 18 19 20 21 22 23 rings",
          "6 6 7 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      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 4
    }
  }
}