PC-Compounds ::= {
  {
    id {
      id cid 7406027
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        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
      },
      charge {
        {
          aid 5,
          value -1
        },
        {
          aid 7,
          value -1
        },
        {
          aid 9,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        24,
        26,
        27,
        27,
        28
      },
      aid2 {
        13,
        15,
        22,
        36,
        23,
        37,
        24,
        38,
        21,
        25,
        9,
        9,
        26,
        11,
        12,
        14,
        13,
        16,
        15,
        17,
        18,
        20,
        21,
        19,
        22,
        29,
        24,
        30,
        23,
        31,
        25,
        32,
        26,
        33,
        27,
        23,
        25,
        28,
        28,
        34,
        35
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { -27632, 10, -4 },
              { -24722, 10, -4 },
              { -48841, 10, -4 },
              { 17176, 10, -4 },
              { 8476, 10, -4 },
              { -8188, 10, -4 },
              { 51549, 10, -4 },
              { 35933, 10, -4 },
              { 40204, 10, -4 },
              { -197, 10, -3 },
              { -14099, 10, -4 },
              { -337, 10, -3 },
              { -26315, 10, -4 },
              { 1121, 10, -3 },
              { -16497, 10, -4 },
              { -13787, 10, -4 },
              { 7956, 10, -4 },
              { -3795, 10, -3 },
              { -18062, 10, -4 },
              { 19285, 10, -4 },
              { 15712, 10, -4 },
              { -25386, 10, -4 },
              { -3747, 10, -3 },
              { 664, 10, -3 },
              { -6636, 10, -4 },
              { 31939, 10, -4 },
              { 28366, 10, -4 },
              { 36479, 10, -4 },
              { -4477, 10, -4 },
              { 17847, 10, -4 },
              { -4737, 10, -3 },
              { -27735, 10, -4 },
              { 15592, 10, -4 },
              { 32168, 10, -4 },
              { 46276, 10, -4 },
              { -15566, 10, -4 },
              { -46648, 10, -4 },
              { 13741, 10, -4 }
            },
            y {
              { 11988, 10, -4 },
              { -42699, 10, -4 },
              { -3029, 10, -3 },
              { 45652, 10, -4 },
              { -3316, 10, -4 },
              { 54772, 10, -4 },
              { -22226, 10, -4 },
              { -15686, 10, -4 },
              { -17385, 10, -4 },
              { 875, 10, -4 },
              { -7553, 10, -4 },
              { 14323, 10, -4 },
              { -1543, 10, -4 },
              { -4741, 10, -4 },
              { 20138, 10, -4 },
              { -21526, 10, -4 },
              { 236, 10, -2 },
              { -9137, 10, -4 },
              { 33355, 10, -4 },
              { -8321, 10, -4 },
              { -6529, 10, -4 },
              { -29165, 10, -4 },
              { -22969, 10, -4 },
              { 36866, 10, -4 },
              { 42694, 10, -4 },
              { -13721, 10, -4 },
              { -11931, 10, -4 },
              { -15525, 10, -4 },
              { -26635, 10, -4 },
              { 19804, 10, -4 },
              { -4244, 10, -4 },
              { 37667, 10, -4 },
              { -6859, 10, -4 },
              { -13451, 10, -4 },
              { -19702, 10, -4 },
              { -45234, 10, -4 },
              { -39674, 10, -4 },
              { 54619, 10, -4 }
            },
            z {
              { -4149, 10, -4 },
              { 1716, 10, -4 },
              { -4311, 10, -4 },
              { 1557, 10, -4 },
              { 28414, 10, -4 },
              { -4404, 10, -4 },
              { -11872, 10, -4 },
              { -25847, 10, -4 },
              { -14171, 10, -4 },
              { 2061, 10, -4 },
              { 445, 10, -4 },
              { 478, 10, -4 },
              { -2579, 10, -4 },
              { 5247, 10, -4 },
              { -2713, 10, -4 },
              { 1855, 10, -4 },
              { 1849, 10, -4 },
              { -4175, 10, -4 },
              { -4309, 10, -4 },
              { -5523, 10, -4 },
              { 18304, 10, -4 },
              { 27, 10, -3 },
              { -2745, 10, -4 },
              { 299, 10, -4 },
              { -2926, 10, -4 },
              { -322, 10, -3 },
              { 20606, 10, -4 },
              { 9843, 10, -4 },
              { 4207, 10, -4 },
              { 4186, 10, -4 },
              { -6531, 10, -4 },
              { -6663, 10, -4 },
              { -15657, 10, -4 },
              { 30697, 10, -4 },
              { 12014, 10, -4 },
              { 3793, 10, -4 },
              { -2966, 10, -4 },
              { -2, 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 "007101CB00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1029402, 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 { 61039, 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 {
                  "10165383 225 17552369773527013393",
                  "10319926 262 17907825485572536626",
                  "10411042 1 18337099150917535699",
                  "107951 10 17693945089800131631",
                  "1100329 8 18337381665882876265",
                  "11049842 53 17329143568977146762",
                  "11488393 25 17616548684184429106",
                  "11640471 11 17245287205829045788",
                  "12160290 23 17912905215626645849",
                  "12173636 292 17761201120865435308",
                  "12539773 59 17535782635747085676",
                  "12553582 1 18408602552640740963",
                  "12788726 201 18188778219021947483",
                  "13009979 54 17751903740909738402",
                  "13140716 1 18337377284910726593",
                  "13761468 95 17030239172797548270",
                  "138480 1 15169379320702292025",
                  "13911987 19 17830168009504355941",
                  "14022347 108 18337099112494763331",
                  "14114211 68 16972251964045831452",
                  "14251757 5 18265060140991581399",
                  "14790565 3 18123196693007128557",
                  "14955137 171 18191612842298896011",
                  "15297060 5 17404870250560168200",
                  "15324884 4 17845068719911044298",
                  "15475509 8 18271814463271500183",
                  "15664445 248 18194967567848928042",
                  "16752209 62 18119237377214335043",
                  "17818456 19 17685760334197463394",
                  "1813 80 18341613749818916763",
                  "19319366 153 17459752519156511211",
                  "19591789 44 17619626883113476153",
                  "20101258 96 18337688458905280914",
                  "20567600 347 17252299211958783283",
                  "20600515 1 18268688581193208081",
                  "20905425 154 18337379556494849264",
                  "21033650 10 18046369456656874166",
                  "21421861 104 17972586964955092961",
                  "23366157 5 17898843814975115109",
                  "23557571 272 18270951355069976986",
                  "23559900 14 18268705185679458743",
                  "23598288 3 17899421887144545226",
                  "255183 451 18199475544043368231",
                  "3178227 256 18264777563379985161",
                  "38695281 34 17187846961346150055",
                  "4280585 95 18411131476687151718",
                  "59755656 215 17901941164657674149",
                  "6138700 20 17903351851552388864",
                  "621550 5 17989491805412596666",
                  "6442390 28 17621317940307985825",
                  "7364860 26 17977096087498896995",
                  "81228 2 18270382898652107313",
                  "9981440 41 17399795999511976616"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 52429, 10, -2 },
                  { 698, 10, -2 },
                  { 632, 10, -2 },
                  { 15, 10, -1 },
                  { 289, 10, -2 },
                  { 832, 10, -2 },
                  { 34, 10, -2 },
                  { -865, 10, -2 },
                  { -246, 10, -2 },
                  { -403, 10, -2 },
                  { -87, 10, -2 },
                  { 229, 10, -2 },
                  { -87, 10, -2 },
                  { 74, 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 { 1188276, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2722, 10, -1 }
              }
            }
          }
        },
        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,
              2
            }
          }
        }
      }
    },
    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 -0.16",
          "10 -0.06",
          "11 0.03",
          "13 0.08",
          "14 0.03",
          "15 0.08",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.14",
          "2 -0.53",
          "20 -0.15",
          "21 -0.17",
          "22 0.08",
          "23 0.08",
          "24 0.09",
          "25 0.54",
          "26 0.13",
          "27 -0.15",
          "28 -0.15",
          "29 0.15",
          "3 -0.53",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.45",
          "37 0.45",
          "38 0.45",
          "4 -0.53",
          "5 -0.83",
          "6 -0.57",
          "7 -0.52",
          "8 -0.52",
          "9 0.91"
        }
      },
      {
        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 1 acceptor",
          "1 2 donor",
          "1 3 donor",
          "1 4 donor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 7 anion",
          "1 8 acceptor",
          "6 1 10 11 12 13 15 rings",
          "6 11 13 16 18 22 23 rings",
          "6 12 15 17 19 24 25 rings",
          "6 14 20 21 26 27 28 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 28
    }
  }
}