PC-Compounds ::= {
  {
    id {
      id cid 46911372
    },
    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,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        17,
        18,
        18,
        18
      },
      aid2 {
        16,
        10,
        19,
        36,
        19,
        6,
        9,
        10,
        20,
        7,
        21,
        22,
        8,
        23,
        24,
        10,
        25,
        26,
        11,
        27,
        28,
        12,
        13,
        16,
        29,
        17,
        30,
        15,
        16,
        17,
        18,
        19,
        31,
        32,
        33,
        34,
        35
      },
      order {
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 9,
        bottom 10,
        below 20,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 14,
        top 18,
        bottom 19,
        below 31,
        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 {
              { -19379, 10, -4 },
              { 49494, 10, -4 },
              { -53039, 10, -4 },
              { -32075, 10, -4 },
              { 29275, 10, -4 },
              { 28425, 10, -4 },
              { 41151, 10, -4 },
              { 51973, 10, -4 },
              { 21467, 10, -4 },
              { 44228, 10, -4 },
              { 665, 10, -3 },
              { 989, 10, -4 },
              { -1394, 10, -4 },
              { -2076, 10, -3 },
              { -35482, 10, -4 },
              { -12717, 10, -4 },
              { -15099, 10, -4 },
              { -43985, 10, -4 },
              { -39722, 10, -4 },
              { 26162, 10, -4 },
              { 19497, 10, -4 },
              { 2844, 10, -3 },
              { 40109, 10, -4 },
              { 43436, 10, -4 },
              { 59943, 10, -4 },
              { 56021, 10, -4 },
              { 23274, 10, -4 },
              { 25053, 10, -4 },
              { 7245, 10, -4 },
              { 2905, 10, -4 },
              { -38655, 10, -4 },
              { -21159, 10, -4 },
              { -42986, 10, -4 },
              { -40986, 10, -4 },
              { -5462, 10, -3 },
              { -55561, 10, -4 }
            },
            y {
              { 17882, 10, -4 },
              { -1536, 10, -3 },
              { 6707, 10, -4 },
              { 5324, 10, -4 },
              { -2072, 10, -4 },
              { 13008, 10, -4 },
              { 18515, 10, -4 },
              { 8558, 10, -4 },
              { -10159, 10, -4 },
              { -4363, 10, -4 },
              { -7462, 10, -4 },
              { 2726, 10, -4 },
              { -1516, 10, -3 },
              { -2481, 10, -4 },
              { -142, 10, -4 },
              { 5217, 10, -4 },
              { -12667, 10, -4 },
              { -12233, 10, -4 },
              { 4161, 10, -4 },
              { -4365, 10, -4 },
              { 17467, 10, -4 },
              { 15358, 10, -4 },
              { 18769, 10, -4 },
              { 28655, 10, -4 },
              { 8012, 10, -4 },
              { 10821, 10, -4 },
              { -2088, 10, -3 },
              { -8157, 10, -4 },
              { 8667, 10, -4 },
              { -23112, 10, -4 },
              { 8191, 10, -4 },
              { -18799, 10, -4 },
              { -20624, 10, -4 },
              { -15702, 10, -4 },
              { -9639, 10, -4 },
              { 9477, 10, -4 }
            },
            z {
              { -21987, 10, -4 },
              { 1979, 10, -4 },
              { 12203, 10, -4 },
              { 20701, 10, -4 },
              { 3953, 10, -4 },
              { 1512, 10, -4 },
              { 7819, 10, -4 },
              { 3829, 10, -4 },
              { -621, 10, -3 },
              { 3116, 10, -4 },
              { -5412, 10, -4 },
              { -13076, 10, -4 },
              { 299, 10, -3 },
              { -3934, 10, -4 },
              { -2863, 10, -4 },
              { -12337, 10, -4 },
              { 3731, 10, -4 },
              { -7226, 10, -4 },
              { 11212, 10, -4 },
              { 14222, 10, -4 },
              { 6007, 10, -4 },
              { -9204, 10, -4 },
              { 18736, 10, -4 },
              { 441, 10, -3 },
              { 11273, 10, -4 },
              { -6075, 10, -4 },
              { -4667, 10, -4 },
              { -16399, 10, -4 },
              { -19696, 10, -4 },
              { 9023, 10, -4 },
              { -9196, 10, -4 },
              { 10348, 10, -4 },
              { -253, 10, -4 },
              { -17176, 10, -4 },
              { -7672, 10, -4 },
              { 21269, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "02CBCF8C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 404794, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 3558, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "10366900 7 17458058266116599024",
                  "10465860 250 16008749126082604141",
                  "105312 117 14476963355085407465",
                  "106641 1 18041850626631678601",
                  "11046707 91 13984664767410733747",
                  "11132069 177 18187080689006261519",
                  "11370993 144 18410016494149033506",
                  "11552529 35 18127968822347274830",
                  "11796584 16 14057007130960778953",
                  "12107183 9 17555467123541647730",
                  "12173636 292 17131823313326539639",
                  "12236239 1 17060617807147215958",
                  "12403259 415 18261105245359536900",
                  "12507560 40 18114451298094244164",
                  "12596602 18 18409454708421939379",
                  "12633257 1 18261667177447985000",
                  "13140716 1 17605571031179981331",
                  "13288520 33 13045944612158572651",
                  "13675066 3 17457780089648605542",
                  "14341114 176 18261112963542393908",
                  "14341114 328 17917438622406146081",
                  "15163728 17 15194189062107301873",
                  "15209294 21 18341900662556143641",
                  "15342168 16 18201723993602739756",
                  "15806764 133 18336828577015858444",
                  "15880784 105 18408601482940462395",
                  "17349148 13 16298106484214765887",
                  "17980427 23 18130794499265095549",
                  "18186145 218 18342731915053674446",
                  "18222031 100 16949998153625862622",
                  "19433438 15 16845566526651073188",
                  "19868273 293 14836401440966325820",
                  "20510252 161 18187635878038304948",
                  "20645476 183 15769771372927957629",
                  "20645477 56 18260539057185247508",
                  "20645477 70 18202281386686307238",
                  "21033648 29 18115008762858009308",
                  "21637258 2 13623813890433682313",
                  "22182313 1 17750795437557493919",
                  "22485316 2 12107781913137764166",
                  "22646028 1 12396297067085331866",
                  "22854114 59 18409163329171398670",
                  "23114952 82 14044085567105683381",
                  "23227448 37 14692270898419433489",
                  "23402539 116 17561077012660933583",
                  "23557571 272 17241321352769838303",
                  "23559900 14 16081923720597207442",
                  "26918003 58 15647047183507127671",
                  "2748010 2 17679017089408210967",
                  "2838139 119 16916502545841015801",
                  "351380 3 13767932333694003977",
                  "3759504 43 15769770265211387309",
                  "465052 167 13695879124759455137",
                  "474 4 18202850962829520306",
                  "5104073 3 18339073891339411946",
                  "542803 24 17846498145114477746",
                  "633830 44 17704072906642518772",
                  "76465 3 15286216119694182915",
                  "8272917 22 17846505790336015934",
                  "90127 26 17895188883779515644"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 37527, 10, -2 },
                  { 1104, 10, -2 },
                  { 168, 10, -2 },
                  { 149, 10, -2 },
                  { 423, 10, -2 },
                  { 48, 10, -2 },
                  { 38, 10, -2 },
                  { 17, 10, -2 },
                  { 412, 10, -2 },
                  { 41, 10, -2 },
                  { -48, 10, -2 },
                  { -15, 10, -1 },
                  { 49, 10, -2 },
                  { 89, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 781699, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2155, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              165,
              94,
              187,
              211,
              210,
              201,
              144,
              216,
              81,
              28,
              164,
              134,
              195,
              12,
              48,
              203,
              199,
              176,
              89,
              82,
              41,
              83,
              202,
              159,
              213,
              84,
              160,
              149,
              80,
              155,
              162,
              118,
              180,
              68,
              214,
              87,
              171,
              212,
              192,
              143,
              154,
              123,
              127,
              177,
              175,
              88,
              133,
              178,
              62,
              197,
              188,
              126,
              139,
              32,
              129,
              205,
              54,
              120,
              222,
              196,
              61,
              163,
              217,
              200,
              86,
              132,
              91,
              73,
              47,
              156,
              166,
              114,
              142,
              24,
              130,
              85,
              43,
              110,
              31,
              45,
              167,
              104,
              102,
              29,
              93,
              189,
              152,
              11,
              157,
              9,
              122,
              220,
              92,
              223,
              66,
              228,
              146,
              168,
              96,
              182,
              209,
              148,
              27,
              137,
              33,
              218,
              219,
              13,
              224,
              105,
              14,
              225,
              124,
              138,
              3,
              95,
              8,
              97,
              100,
              169,
              58,
              10,
              113,
              7,
              64,
              184,
              108,
              77,
              34,
              227,
              38,
              204,
              101,
              145,
              22,
              59,
              117,
              49,
              186,
              20,
              190,
              2,
              23,
              140,
              141,
              55,
              153,
              115,
              6,
              128,
              150,
              79,
              37,
              147,
              221,
              111,
              136,
              174,
              51,
              36,
              46,
              17,
              42,
              170,
              15,
              193,
              103,
              75,
              226,
              173,
              5,
              119,
              76,
              4,
              26,
              56,
              35,
              63,
              208,
              121,
              185,
              98,
              194,
              135,
              40,
              21,
              90,
              78,
              50,
              158,
              18,
              206,
              207,
              191,
              106,
              16,
              39,
              125,
              25,
              52,
              70,
              65,
              183,
              57,
              215,
              161,
              71,
              198,
              116,
              44,
              72,
              181,
              53,
              74,
              19,
              60,
              67,
              109,
              172,
              99,
              179,
              112,
              30,
              151,
              69,
              131,
              107
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "20",
          "1 -0.18",
          "10 0.45",
          "11 -0.14",
          "12 -0.15",
          "13 -0.15",
          "14 -0.14",
          "15 0.2",
          "16 0.18",
          "17 -0.15",
          "19 0.66",
          "2 -0.57",
          "29 0.15",
          "3 -0.65",
          "30 0.15",
          "32 0.15",
          "36 0.5",
          "4 -0.57",
          "5 0.06",
          "8 0.06",
          "9 0.14"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 48, 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 18 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 3 4 19 anion",
          "5 5 6 7 8 10 rings",
          "6 11 12 13 14 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      atom-chiral 2,
      atom-chiral-def 0,
      atom-chiral-undef 2,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}