PC-Compounds ::= {
  {
    id {
      id cid 16188062
    },
    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 {
        cl,
        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,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        24,
        24,
        24,
        25,
        25,
        25
      },
      aid2 {
        10,
        7,
        11,
        7,
        16,
        11,
        16,
        8,
        9,
        27,
        8,
        26,
        10,
        12,
        13,
        11,
        17,
        28,
        18,
        29,
        17,
        18,
        24,
        16,
        20,
        21,
        30,
        31,
        22,
        23,
        25,
        22,
        32,
        23,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 2,
        top 3,
        bottom 8,
        below 26,
        parity any,
        type tetrahedral
      }
    },
    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 {
              { -49222, 10, -4 },
              { -24514, 10, -4 },
              { -4769, 10, -4 },
              { -43371, 10, -4 },
              { 3451, 10, -4 },
              { -23156, 10, -4 },
              { -17876, 10, -4 },
              { -2636, 10, -3 },
              { -12184, 10, -4 },
              { -36663, 10, -4 },
              { -35648, 10, -4 },
              { -3083, 10, -4 },
              { -10392, 10, -4 },
              { 9605, 10, -4 },
              { 18187, 10, -4 },
              { 5009, 10, -4 },
              { 7811, 10, -4 },
              { 504, 10, -4 },
              { 42951, 10, -4 },
              { 29569, 10, -4 },
              { 19188, 10, -4 },
              { 4195, 10, -3 },
              { 31572, 10, -4 },
              { 21257, 10, -4 },
              { 56184, 10, -4 },
              { -17855, 10, -4 },
              { -28174, 10, -4 },
              { -4371, 10, -4 },
              { -17497, 10, -4 },
              { 14849, 10, -4 },
              { 1776, 10, -4 },
              { 28999, 10, -4 },
              { 10593, 10, -4 },
              { 50747, 10, -4 },
              { 32234, 10, -4 },
              { 29815, 10, -4 },
              { 18868, 10, -4 },
              { 24151, 10, -4 },
              { 61155, 10, -4 },
              { 55053, 10, -4 },
              { 62678, 10, -4 }
            },
            y {
              { 491, 10, -3 },
              { 19442, 10, -4 },
              { 8874, 10, -4 },
              { 29686, 10, -4 },
              { 11376, 10, -4 },
              { -12254, 10, -4 },
              { 6941, 10, -4 },
              { 142, 10, -4 },
              { -20289, 10, -4 },
              { 7911, 10, -4 },
              { 2027, 10, -3 },
              { -24341, 10, -4 },
              { -24213, 10, -4 },
              { -36239, 10, -4 },
              { 12881, 10, -4 },
              { 11001, 10, -4 },
              { -32315, 10, -4 },
              { -32189, 10, -4 },
              { 16385, 10, -4 },
              { 15212, 10, -4 },
              { 12301, 10, -4 },
              { 16963, 10, -4 },
              { 14053, 10, -4 },
              { -44763, 10, -4 },
              { 18256, 10, -4 },
              { 1471, 10, -4 },
              { -15275, 10, -4 },
              { -21323, 10, -4 },
              { -21385, 10, -4 },
              { -35383, 10, -4 },
              { -35208, 10, -4 },
              { 1569, 10, -3 },
              { 10492, 10, -4 },
              { 18752, 10, -4 },
              { 13557, 10, -4 },
              { -38472, 10, -4 },
              { -512, 10, -2 },
              { -51346, 10, -4 },
              { 8588, 10, -4 },
              { 22933, 10, -4 },
              { 24794, 10, -4 }
            },
            z {
              { -17204, 10, -4 },
              { 9304, 10, -4 },
              { 1906, 10, -4 },
              { 1043, 10, -4 },
              { 23263, 10, -4 },
              { -7614, 10, -4 },
              { 6994, 10, -4 },
              { -3134, 10, -4 },
              { -4087, 10, -4 },
              { -6321, 10, -4 },
              { 1444, 10, -4 },
              { -1385, 10, -3 },
              { 9179, 10, -4 },
              { 2916, 10, -4 },
              { 458, 10, -3 },
              { 11157, 10, -4 },
              { -10349, 10, -4 },
              { 12681, 10, -4 },
              { -7777, 10, -4 },
              { 12301, 10, -4 },
              { -9321, 10, -4 },
              { 6124, 10, -4 },
              { -155, 10, -2 },
              { 6658, 10, -4 },
              { -14391, 10, -4 },
              { 16486, 10, -4 },
              { -15907, 10, -4 },
              { -24214, 10, -4 },
              { 16898, 10, -4 },
              { -1804, 10, -3 },
              { 23043, 10, -4 },
              { 23143, 10, -4 },
              { -15711, 10, -4 },
              { 12249, 10, -4 },
              { -26337, 10, -4 },
              { 9297, 10, -4 },
              { 15193, 10, -4 },
              { -1603, 10, -4 },
              { -15649, 10, -4 },
              { -24231, 10, -4 },
              { -847, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00F7029E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 698609, 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 { 35522, 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 {
                  "107951 10 18338245958767165654",
                  "11370993 70 18411419539927280556",
                  "11578080 2 17247006927866682913",
                  "11582403 64 15835864180714687058",
                  "12156800 1 15551302832427250822",
                  "12422481 6 17687987996268409570",
                  "12714826 92 17838074936973946888",
                  "12788726 201 17684655711241853142",
                  "13257819 37 18261956370312153975",
                  "133893 2 18192423070424921947",
                  "13540713 5 18057030317252210605",
                  "13941206 138 18334580183000669806",
                  "14022347 108 17472398320252565811",
                  "14251740 79 18200325436571569844",
                  "14251757 5 17904774619439650548",
                  "14659021 117 17695615648107136390",
                  "14713325 29 18116728497648530115",
                  "14840074 17 17970605443344411754",
                  "14955137 171 17192377546738299211",
                  "15163728 17 17895463718858412045",
                  "15439362 3 18189898599996158140",
                  "15463212 79 18190454046868488632",
                  "15664445 248 17333944053691602135",
                  "16752209 62 18121768689036125058",
                  "167882 2 18264208006584544846",
                  "17980427 23 17697575720472170935",
                  "1813 80 17548418103293724635",
                  "20567600 347 18411694396369963343",
                  "20600515 1 17120848791707191807",
                  "20642791 178 18054503609039152697",
                  "20645476 183 18115302426740389679",
                  "22907989 373 17902238041481787743",
                  "23366157 5 18118395147260560787",
                  "23419403 2 17610664888173482451",
                  "25147074 1 17914885458313623237",
                  "3027735 51 18268997664040751762",
                  "3298306 158 18413107247246946786",
                  "4015057 19 17059499676715399856",
                  "4409770 3 18123763203471750174",
                  "5265222 85 18267033932780007788",
                  "5282940 2 18339924796921512094",
                  "59755656 215 18339916143406579231",
                  "6443956 14 17763739893340440744",
                  "81228 2 17479445094691034811",
                  "9981440 41 18408884070287465539"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 4879, 10, -1 },
                  { 849, 10, -2 },
                  { 5, 10, 0 },
                  { 163, 10, -2 },
                  { 289, 10, -2 },
                  { 706, 10, -2 },
                  { -3, 10, -2 },
                  { -98, 10, -1 },
                  { 387, 10, -2 },
                  { 76, 10, -2 },
                  { -7, 10, -1 },
                  { 42, 10, -2 },
                  { -2, 10, -1 },
                  { -75, 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 { 1052395, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2686, 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,
              105,
              57,
              68,
              37,
              34,
              65,
              96,
              24,
              132,
              60,
              32,
              112,
              92,
              74,
              27,
              45,
              99,
              5,
              19,
              53,
              111,
              93,
              4,
              43,
              28,
              117,
              123,
              39,
              21,
              134,
              11,
              63,
              98,
              83,
              84,
              94,
              6,
              70,
              80,
              49,
              25,
              36,
              104,
              17,
              109,
              40,
              9,
              3,
              119,
              129,
              33,
              97,
              79,
              107,
              130,
              8,
              58,
              46,
              121,
              103,
              22,
              110,
              7,
              115,
              52,
              64,
              118,
              10,
              127,
              38,
              101,
              76,
              13,
              86,
              75,
              15,
              71,
              69,
              55,
              26,
              29,
              114,
              131,
              87,
              67,
              85,
              62,
              89,
              82,
              2,
              124,
              78,
              72,
              48,
              77,
              73,
              54,
              133,
              128,
              122,
              88,
              20,
              56,
              12,
              126,
              16,
              41,
              100,
              90,
              51,
              91,
              102,
              47,
              125,
              42,
              59,
              95,
              106,
              31,
              113,
              50,
              61,
              35,
              136,
              66,
              14,
              30,
              108,
              135,
              81,
              18,
              44,
              116,
              23,
              120
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "34",
          "1 -0.14",
          "10 0.15",
          "11 0.71",
          "12 -0.15",
          "13 -0.15",
          "14 -0.14",
          "15 0.09",
          "16 0.63",
          "17 -0.15",
          "18 -0.15",
          "19 -0.14",
          "2 -0.43",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.14",
          "25 0.14",
          "27 0.4",
          "28 0.15",
          "29 0.15",
          "3 -0.43",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "4 -0.57",
          "5 -0.57",
          "6 -0.6",
          "7 0.7",
          "8 -0.04",
          "9 0.1"
        }
      },
      {
        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 { 54, 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 {
          "7",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 cation",
          "1 6 donor",
          "5 2 7 8 10 11 rings",
          "6 15 19 20 21 22 23 rings",
          "6 9 12 13 14 17 18 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 5
    }
  }
}