PC-Compounds ::= {
  {
    id {
      id cid 45105892
    },
    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,
        o,
        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,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        15,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        24,
        24,
        25,
        25,
        26
      },
      aid2 {
        19,
        14,
        16,
        22,
        26,
        8,
        14,
        28,
        7,
        16,
        36,
        23,
        10,
        11,
        10,
        13,
        16,
        27,
        15,
        29,
        14,
        17,
        18,
        15,
        30,
        31,
        19,
        32,
        20,
        33,
        21,
        21,
        34,
        35,
        23,
        24,
        37,
        25,
        38,
        26,
        39,
        40
      },
      order {
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        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 {
              { 87984, 10, -4 },
              { 4167, 10, -3 },
              { -21422, 10, -4 },
              { -79089, 10, -4 },
              { 26719, 10, -4 },
              { -33677, 10, -4 },
              { -45203, 10, -4 },
              { 14251, 10, -4 },
              { -978, 10, -3 },
              { 2682, 10, -4 },
              { 13359, 10, -4 },
              { 50854, 10, -4 },
              { -10673, 10, -4 },
              { 39304, 10, -4 },
              { 896, 10, -4 },
              { -21846, 10, -4 },
              { 62619, 10, -4 },
              { 49926, 10, -4 },
              { 73458, 10, -4 },
              { 60765, 10, -4 },
              { 72531, 10, -4 },
              { -68892, 10, -4 },
              { -5547, 10, -3 },
              { -73423, 10, -4 },
              { -87293, 10, -4 },
              { -90251, 10, -4 },
              { 3436, 10, -4 },
              { 26261, 10, -4 },
              { 21834, 10, -4 },
              { -20142, 10, -4 },
              { 198, 10, -4 },
              { 63384, 10, -4 },
              { 41115, 10, -4 },
              { 6008, 10, -3 },
              { 80903, 10, -4 },
              { -3408, 10, -3 },
              { -5476, 10, -3 },
              { -67519, 10, -4 },
              { -94264, 10, -4 },
              { -99328, 10, -4 }
            },
            y {
              { 226, 10, -3 },
              { -19529, 10, -4 },
              { 13303, 10, -4 },
              { -4124, 10, -4 },
              { -145, 10, -3 },
              { -3732, 10, -4 },
              { 335, 10, -3 },
              { -7654, 10, -4 },
              { -6146, 10, -4 },
              { 59, 10, -4 },
              { -21572, 10, -4 },
              { 1844, 10, -4 },
              { -20065, 10, -4 },
              { -7503, 10, -4 },
              { -27777, 10, -4 },
              { 1888, 10, -4 },
              { -1898, 10, -4 },
              { 14356, 10, -4 },
              { 6873, 10, -4 },
              { 23126, 10, -4 },
              { 19386, 10, -4 },
              { 3178, 10, -4 },
              { -2899, 10, -4 },
              { 1545, 10, -3 },
              { 15706, 10, -4 },
              { 3571, 10, -4 },
              { 10912, 10, -4 },
              { 87, 10, -2 },
              { -28229, 10, -4 },
              { -253, 10, -2 },
              { -38617, 10, -4 },
              { -11622, 10, -4 },
              { 17548, 10, -4 },
              { 32836, 10, -4 },
              { 26315, 10, -4 },
              { -12844, 10, -4 },
              { -13114, 10, -4 },
              { 23274, 10, -4 },
              { 23729, 10, -4 },
              { -888, 10, -4 }
            },
            z {
              { 14774, 10, -4 },
              { -91, 10, -4 },
              { -10607, 10, -4 },
              { 8784, 10, -4 },
              { -1684, 10, -4 },
              { -834, 10, -4 },
              { -1452, 10, -4 },
              { -2554, 10, -4 },
              { -4524, 10, -4 },
              { -3654, 10, -4 },
              { -2325, 10, -4 },
              { -106, 10, -4 },
              { -4293, 10, -4 },
              { -541, 10, -4 },
              { -3193, 10, -4 },
              { -5672, 10, -4 },
              { 6385, 10, -4 },
              { -6203, 10, -4 },
              { 6781, 10, -4 },
              { -5806, 10, -4 },
              { 686, 10, -4 },
              { 3549, 10, -4 },
              { 3329, 10, -4 },
              { -706, 10, -4 },
              { 2096, 10, -4 },
              { 7862, 10, -4 },
              { -3786, 10, -4 },
              { -1539, 10, -4 },
              { -1514, 10, -4 },
              { -5236, 10, -4 },
              { -3082, 10, -4 },
              { 11199, 10, -4 },
              { -11686, 10, -4 },
              { -10625, 10, -4 },
              { 896, 10, -4 },
              { 3613, 10, -4 },
              { 7505, 10, -4 },
              { -5259, 10, -4 },
              { 157, 10, -4 },
              { 11657, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.01.29"
                },
                value sval "02B042E400000006"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 661337, 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 { 45678, 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 18113620096656272779",
                  "10076449 9 10159699105439946987",
                  "10165383 225 18342455950182361874",
                  "106641 1 18333734633089390555",
                  "11135609 127 13542166339415725482",
                  "11315181 36 18202285785222999953",
                  "11386260 185 13470392375616097435",
                  "11408170 108 13695860377164560985",
                  "11456790 92 18408880733541092472",
                  "11638347 137 16588020200052499288",
                  "125118 31 18411421670505664409",
                  "12539765 74 18060709393931185406",
                  "12592606 108 8646768893896447849",
                  "12838862 33 18341880888611323157",
                  "13685833 64 10665229254502017983",
                  "14216079 64 8214147352155317440",
                  "14251757 52 18410856559682169761",
                  "14344974 52 15769482222744390337",
                  "14617042 71 18340208600319747064",
                  "14849402 71 18342178903708077273",
                  "15183329 4 10952054450741051639",
                  "15247644 1 14562536194040430721",
                  "15419008 145 18114452363320863280",
                  "155225 1 17918273155726259369",
                  "15690457 1 12540695937740727601",
                  "1577012 14 18131625686631397567",
                  "15840311 113 18409453561570881358",
                  "16989713 51 17202474693177730463",
                  "18006028 8 7997972375102424294",
                  "1818759 1 11891333132062215073",
                  "19302320 297 18261110812175755188",
                  "19315958 150 18341620262091780007",
                  "20554085 129 17775277271115467202",
                  "21130935 74 18187932721194426259",
                  "21150785 3 14045743720496722033",
                  "21521721 280 18411983555211945563",
                  "21792934 111 18186517679071088684",
                  "21792961 116 12247684889320956711",
                  "22224240 67 18261112972143137915",
                  "22956985 138 12903198230429556768",
                  "23576562 1 14045155521063687593",
                  "246663 6 12540694812438008592",
                  "24771293 8 18409728503860020101",
                  "249057 3 14979950402292509425",
                  "3004659 81 11384113038165299422",
                  "3711267 37 17489315200078342625",
                  "4073 2 18335145297981969243",
                  "4169191 19 18341050732095499829",
                  "4340502 62 17022901250936727522",
                  "445580 126 18341890793032429986",
                  "5104073 3 17823409397052429680",
                  "5219985 9 10665224852192662527",
                  "54039377 194 8070022277623987137",
                  "5470011 282 12103840177000535512",
                  "5758199 1 18343303661095031443",
                  "59682541 35 18187088369204066497",
                  "6438161 24 10807940332407666076",
                  "67123 10 18412545423497999531",
                  "9953998 17 17967252018710331899"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 50439, 10, -2 },
                  { 3011, 10, -2 },
                  { 22, 10, -1 },
                  { 9, 10, -1 },
                  { 2882, 10, -2 },
                  { 66, 10, -2 },
                  { 13, 10, -2 },
                  { -1855, 10, -2 },
                  { 1096, 10, -2 },
                  { -151, 10, -2 },
                  { -42, 10, -2 },
                  { -62, 10, -2 },
                  { -11, 10, -2 },
                  { -37, 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 { 1085437, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2772, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.01.29"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              6,
              98,
              24,
              62,
              68,
              113,
              79,
              106,
              7,
              104,
              102,
              55,
              40,
              27,
              65,
              1,
              54,
              71,
              92,
              14,
              4,
              118,
              64,
              81,
              96,
              89,
              43,
              2,
              22,
              77,
              56,
              49,
              36,
              13,
              63,
              93,
              41,
              86,
              120,
              23,
              46,
              70,
              75,
              108,
              107,
              116,
              105,
              50,
              73,
              44,
              83,
              9,
              60,
              94,
              66,
              110,
              28,
              74,
              30,
              52,
              111,
              80,
              101,
              91,
              53,
              87,
              61,
              72,
              90,
              85,
              25,
              97,
              109,
              88,
              57,
              47,
              117,
              5,
              42,
              121,
              8,
              35,
              82,
              119,
              95,
              58,
              51,
              112,
              39,
              3,
              103,
              122,
              114,
              31,
              15,
              10,
              99,
              26,
              123,
              100,
              115,
              37,
              76,
              17,
              11,
              59,
              78,
              29,
              19,
              16,
              12,
              18,
              69,
              84,
              67,
              33,
              34,
              45,
              48,
              32,
              38,
              20,
              21
            }
          }
        }
      }
    },
    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 0.09",
          "13 -0.15",
          "14 0.54",
          "15 -0.15",
          "16 0.54",
          "17 -0.15",
          "18 -0.15",
          "19 0.18",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 0.05",
          "23 0.47",
          "24 -0.15",
          "25 -0.15",
          "26 -0.01",
          "27 0.15",
          "28 0.37",
          "29 0.15",
          "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 -0.28",
          "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 {
          "9",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 donor",
          "1 7 acceptor",
          "5 4 22 24 25 26 rings",
          "6 12 17 18 19 20 21 rings",
          "6 8 9 10 11 13 15 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 4
    }
  }
}