PC-Compounds ::= {
  {
    id {
      id cid 67944458
    },
    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
      },
      element {
        cl,
        cl,
        f,
        f,
        f,
        o,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        15,
        16,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        25
      },
      aid2 {
        16,
        19,
        18,
        25,
        25,
        15,
        19,
        17,
        25,
        24,
        36,
        24,
        11,
        17,
        22,
        13,
        13,
        14,
        18,
        16,
        15,
        26,
        20,
        17,
        21,
        23,
        24,
        21,
        27,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 19,
        above 2,
        top 6,
        bottom 23,
        below 24,
        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
        },
        conformers {
          {
            x {
              { -13485, 10, -4 },
              { 28471, 10, -4 },
              { -7779, 10, -4 },
              { -51971, 10, -4 },
              { -41118, 10, -4 },
              { 33341, 10, -4 },
              { -43714, 10, -4 },
              { 55134, 10, -4 },
              { 58423, 10, -4 },
              { -33921, 10, -4 },
              { -22386, 10, -4 },
              { -567, 10, -4 },
              { -14155, 10, -4 },
              { 9906, 10, -4 },
              { 23121, 10, -4 },
              { -20387, 10, -4 },
              { -33253, 10, -4 },
              { 2176, 10, -4 },
              { 35556, 10, -4 },
              { 25863, 10, -4 },
              { 15392, 10, -4 },
              { -4544, 10, -3 },
              { 31467, 10, -4 },
              { 50738, 10, -4 },
              { -41411, 10, -4 },
              { 7765, 10, -4 },
              { 36138, 10, -4 },
              { 17524, 10, -4 },
              { -54467, 10, -4 },
              { -46366, 10, -4 },
              { -43865, 10, -4 },
              { 20637, 10, -4 },
              { 34436, 10, -4 },
              { 36107, 10, -4 },
              { -3236, 10, -3 },
              { 64878, 10, -4 }
            },
            y {
              { 13892, 10, -4 },
              { 23393, 10, -4 },
              { -341, 10, -2 },
              { 30052, 10, -4 },
              { 26081, 10, -4 },
              { -1867, 10, -4 },
              { 914, 10, -3 },
              { 25474, 10, -4 },
              { 4391, 10, -4 },
              { -10419, 10, -4 },
              { -17309, 10, -4 },
              { -13961, 10, -4 },
              { -9783, 10, -4 },
              { -5803, 10, -4 },
              { -9825, 10, -4 },
              { 1819, 10, -4 },
              { 1116, 10, -4 },
              { -26141, 10, -4 },
              { 11524, 10, -4 },
              { -22004, 10, -4 },
              { -30162, 10, -4 },
              { -15593, 10, -4 },
              { 13702, 10, -4 },
              { 13131, 10, -4 },
              { 23253, 10, -4 },
              { 3583, 10, -4 },
              { -25181, 10, -4 },
              { -39644, 10, -4 },
              { -10392, 10, -4 },
              { -26257, 10, -4 },
              { -14045, 10, -4 },
              { 12873, 10, -4 },
              { 23597, 10, -4 },
              { 6219, 10, -4 },
              { 26835, 10, -4 },
              { 26266, 10, -4 }
            },
            z {
              { 12903, 10, -4 },
              { -12827, 10, -4 },
              { 10667, 10, -4 },
              { -3675, 10, -4 },
              { 14746, 10, -4 },
              { -6243, 10, -4 },
              { -172, 10, -4 },
              { 1069, 10, -4 },
              { -6413, 10, -4 },
              { -8778, 10, -4 },
              { -9095, 10, -4 },
              { 275, 10, -4 },
              { -1745, 10, -4 },
              { -4005, 10, -4 },
              { -2065, 10, -4 },
              { 3229, 10, -4 },
              { -1529, 10, -4 },
              { 6497, 10, -4 },
              { -1571, 10, -4 },
              { 4158, 10, -4 },
              { 8438, 10, -4 },
              { -15791, 10, -4 },
              { 13001, 10, -4 },
              { -2565, 10, -4 },
              { 1491, 10, -4 },
              { -9039, 10, -4 },
              { 5702, 10, -4 },
              { 13285, 10, -4 },
              { -12512, 10, -4 },
              { -13565, 10, -4 },
              { -26492, 10, -4 },
              { 14349, 10, -4 },
              { 16648, 10, -4 },
              { 19533, 10, -4 },
              { -3518, 10, -4 },
              { 256, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "040CC00A00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 674454, 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 { 40672, 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 {
                  "10369192 42 12326239618649697462",
                  "10382601 240 17895191057017104266",
                  "10498660 4 18131068229513743296",
                  "12769317 202 18339916022372008632",
                  "12788726 201 17466806191355382330",
                  "13103583 49 8141817109055729903",
                  "13140716 1 18261674753448872971",
                  "13464514 151 18412548708578652114",
                  "13583140 156 17753907013009759817",
                  "13590594 115 17616256884074423826",
                  "13878862 14 17826776059208492277",
                  "13965767 371 17967523584981310244",
                  "14251764 38 18196374951565574396",
                  "14251764 75 18270691848514310793",
                  "14739800 52 18127951166210656930",
                  "14767858 380 18194949971621683391",
                  "14787075 74 18266460004531754315",
                  "14790565 3 18261964032729606076",
                  "14848178 96 18410006611445434224",
                  "17980427 23 17982700044858131754",
                  "19784866 34 18336546032264943971",
                  "20510252 161 17758405454091880914",
                  "20715895 44 17763739889478658953",
                  "20739085 24 17896044252265011140",
                  "21279426 13 18343309141620825604",
                  "21864079 5 18410295778898313723",
                  "22393880 68 18202279208293648100",
                  "22950370 63 9655585127691340288",
                  "23559900 14 17559390249759714966",
                  "23845131 108 18114187402229389491",
                  "2838139 119 18342454889673670964",
                  "3472631 163 18271807852968886557",
                  "350125 39 18190740839330781180",
                  "38570 142 18196395657095940972",
                  "394222 165 18263921047246470963",
                  "4258327 124 16807581822916101462",
                  "469060 322 18190761893292264841",
                  "474 4 18260831500896567262",
                  "5048184 11 18410579478520462232",
                  "5104073 3 18114185181614889219",
                  "59124914 9 18408887326415721760",
                  "6034566 193 17897468274020440932",
                  "6328613 192 18044100271137425980",
                  "633830 44 18338514140646262159",
                  "67856867 119 18339631253392687570",
                  "7288768 16 18040157326927177531",
                  "84936 182 18412820266090663850",
                  "9981440 41 18337106877774646402"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 46297, 10, -2 },
                  { 1119, 10, -2 },
                  { 378, 10, -2 },
                  { 119, 10, -2 },
                  { 236, 10, -2 },
                  { 42, 10, -2 },
                  { -4, 10, -2 },
                  { -943, 10, -2 },
                  { 232, 10, -2 },
                  { -107, 10, -2 },
                  { -85, 10, -2 },
                  { -42, 10, -2 },
                  { -12, 10, -2 },
                  { -164, 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 { 973082, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2642, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              135,
              63,
              228,
              99,
              226,
              222,
              154,
              94,
              126,
              82,
              230,
              120,
              190,
              208,
              227,
              186,
              160,
              83,
              216,
              165,
              157,
              89,
              212,
              140,
              139,
              51,
              97,
              60,
              158,
              81,
              203,
              224,
              159,
              185,
              169,
              231,
              220,
              115,
              40,
              30,
              113,
              211,
              180,
              223,
              225,
              201,
              142,
              35,
              117,
              131,
              177,
              133,
              136,
              48,
              164,
              123,
              145,
              66,
              125,
              41,
              37,
              75,
              218,
              46,
              132,
              206,
              219,
              195,
              182,
              152,
              176,
              229,
              106,
              194,
              124,
              161,
              107,
              47,
              65,
              96,
              114,
              64,
              98,
              38,
              204,
              221,
              162,
              147,
              174,
              104,
              148,
              43,
              150,
              31,
              138,
              86,
              102,
              192,
              36,
              57,
              110,
              130,
              45,
              54,
              23,
              197,
              151,
              80,
              193,
              34,
              196,
              232,
              156,
              85,
              11,
              9,
              167,
              87,
              73,
              178,
              189,
              33,
              137,
              215,
              119,
              84,
              205,
              76,
              18,
              24,
              71,
              53,
              163,
              122,
              188,
              32,
              217,
              172,
              25,
              171,
              183,
              2,
              79,
              111,
              78,
              210,
              143,
              214,
              68,
              168,
              191,
              146,
              52,
              4,
              91,
              173,
              44,
              179,
              69,
              213,
              200,
              118,
              108,
              67,
              109,
              93,
              129,
              58,
              62,
              42,
              105,
              149,
              198,
              61,
              209,
              127,
              141,
              184,
              166,
              13,
              112,
              202,
              56,
              72,
              12,
              103,
              144,
              121,
              90,
              207,
              170,
              5,
              181,
              134,
              70,
              155,
              153,
              7,
              92,
              39,
              21,
              128,
              26,
              74,
              50,
              199,
              77,
              175,
              100,
              19,
              59,
              101,
              16,
              8,
              116,
              88,
              20,
              55,
              6,
              3,
              187,
              10,
              29,
              95,
              14,
              28,
              49,
              27,
              15,
              22,
              17
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "28",
          "1 -0.12",
          "10 0.31",
          "11 -0.71",
          "12 0.05",
          "13 0.23",
          "14 -0.15",
          "15 0.08",
          "16 0.12",
          "17 -0.09",
          "18 0.19",
          "19 0.63",
          "2 -0.29",
          "20 -0.15",
          "21 -0.15",
          "22 0.26",
          "24 0.66",
          "25 0.96",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "3 -0.19",
          "36 0.5",
          "4 -0.34",
          "5 -0.34",
          "6 -0.36",
          "7 -0.34",
          "8 -0.65",
          "9 -0.57"
        }
      },
      {
        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 { 6, 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 {
          "8",
          "1 11 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 9 acceptor",
          "3 8 9 24 anion",
          "5 10 11 13 16 17 rings",
          "6 12 14 15 18 20 21 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 1
    }
  }
}