PC-Compounds ::= {
  {
    id {
      id cid 70273587
    },
    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,
        42,
        43,
        44,
        45
      },
      element {
        n,
        n,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        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,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        16,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        26,
        27,
        28
      },
      aid2 {
        3,
        8,
        9,
        11,
        17,
        34,
        4,
        10,
        17,
        28,
        18,
        28,
        22,
        44,
        45,
        10,
        13,
        14,
        29,
        30,
        12,
        12,
        15,
        31,
        15,
        32,
        19,
        20,
        33,
        17,
        18,
        21,
        23,
        25,
        36,
        26,
        37,
        22,
        35,
        24,
        24,
        38,
        39,
        27,
        40,
        27,
        41,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        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,
          39,
          40,
          41,
          42,
          43,
          44,
          45
        },
        conformers {
          {
            x {
              { -32769, 10, -4 },
              { 19477, 10, -4 },
              { -32272, 10, -4 },
              { -19762, 10, -4 },
              { 24157, 10, -4 },
              { 4676, 10, -3 },
              { 65619, 10, -4 },
              { -20592, 10, -4 },
              { -45191, 10, -4 },
              { -12396, 10, -4 },
              { 5938, 10, -4 },
              { 1173, 10, -4 },
              { -16117, 10, -4 },
              { -54603, 10, -4 },
              { -2564, 10, -4 },
              { 42419, 10, -4 },
              { 28948, 10, -4 },
              { 51208, 10, -4 },
              { -62034, 10, -4 },
              { -55874, 10, -4 },
              { 47183, 10, -4 },
              { 60785, 10, -4 },
              { 64769, 10, -4 },
              { 69585, 10, -4 },
              { -70739, 10, -4 },
              { -64577, 10, -4 },
              { -72009, 10, -4 },
              { 33477, 10, -4 },
              { -4994, 10, -3 },
              { -42957, 10, -4 },
              { 7656, 10, -4 },
              { -22694, 10, -4 },
              { 1289, 10, -4 },
              { 22488, 10, -4 },
              { 40457, 10, -4 },
              { -61191, 10, -4 },
              { -50129, 10, -4 },
              { 71866, 10, -4 },
              { 8025, 10, -3 },
              { -76535, 10, -4 },
              { -65564, 10, -4 },
              { -78787, 10, -4 },
              { 29957, 10, -4 },
              { 75513, 10, -4 },
              { 59205, 10, -4 }
            },
            y {
              { -8228, 10, -4 },
              { -5095, 10, -4 },
              { -696, 10, -4 },
              { 3557, 10, -4 },
              { 17812, 10, -4 },
              { 25439, 10, -4 },
              { -27, 10, -1 },
              { -9062, 10, -4 },
              { -14284, 10, -4 },
              { -1425, 10, -4 },
              { -6371, 10, -4 },
              { 28, 10, -4 },
              { -15527, 10, -4 },
              { -4623, 10, -4 },
              { -13999, 10, -4 },
              { 1999, 10, -4 },
              { 5242, 10, -4 },
              { 12765, 10, -4 },
              { 4374, 10, -4 },
              { -469, 10, -3 },
              { -11213, 10, -4 },
              { -13776, 10, -4 },
              { 9913, 10, -4 },
              { -3198, 10, -4 },
              { 13305, 10, -4 },
              { 4241, 10, -4 },
              { 13238, 10, -4 },
              { 27275, 10, -4 },
              { -1852, 10, -3 },
              { -22792, 10, -4 },
              { 5872, 10, -4 },
              { -21425, 10, -4 },
              { -18897, 10, -4 },
              { -11852, 10, -4 },
              { -19627, 10, -4 },
              { 4504, 10, -4 },
              { -11635, 10, -4 },
              { 18014, 10, -4 },
              { -4981, 10, -4 },
              { 20303, 10, -4 },
              { 4193, 10, -4 },
              { 2019, 10, -3 },
              { 37507, 10, -4 },
              { -28824, 10, -4 },
              { -34682, 10, -4 }
            },
            z {
              { 10194, 10, -4 },
              { -5962, 10, -4 },
              { 21305, 10, -4 },
              { 227, 10, -2 },
              { -335, 10, -3 },
              { 58, 10, -4 },
              { -232, 10, -3 },
              { 408, 10, -3 },
              { 6083, 10, -4 },
              { 12278, 10, -4 },
              { -248, 10, -3 },
              { 9039, 10, -4 },
              { -7424, 10, -4 },
              { -673, 10, -4 },
              { -10544, 10, -4 },
              { -2552, 10, -4 },
              { -389, 10, -3 },
              { -534, 10, -4 },
              { 6968, 10, -4 },
              { -14563, 10, -4 },
              { -3149, 10, -4 },
              { -1733, 10, -4 },
              { 85, 10, -3 },
              { 268, 10, -4 },
              { 718, 10, -4 },
              { -20812, 10, -4 },
              { -13172, 10, -4 },
              { -1381, 10, -4 },
              { 15024, 10, -4 },
              { -451, 10, -4 },
              { 15485, 10, -4 },
              { -137, 10, -2 },
              { -19467, 10, -4 },
              { -12932, 10, -4 },
              { -4623, 10, -4 },
              { 178, 10, -2 },
              { -20634, 10, -4 },
              { 2426, 10, -4 },
              { 1398, 10, -4 },
              { 6667, 10, -4 },
              { -31628, 10, -4 },
              { -18039, 10, -4 },
              { -892, 10, -4 },
              { -1287, 10, -4 },
              { -3777, 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 "04304A3300000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 99436, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 51025, 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 13190336843300716615",
                  "10319926 262 16732990864093638089",
                  "10554248 39 18272376377663173324",
                  "10674148 151 15430037648182254896",
                  "10763959 59 18187085095811934644",
                  "11135926 11 16917072132019815895",
                  "11186622 174 18412545384358153134",
                  "11297750 10 17697031810684325035",
                  "11719270 70 17703792500770455686",
                  "12166972 35 18059855073644381256",
                  "12236239 1 18202004352025168322",
                  "12788726 201 13407060509992495246",
                  "13540713 5 16700069128248456099",
                  "13878862 14 18341600564802386348",
                  "13914758 101 18409730625547373089",
                  "14068700 675 16845289449842648585",
                  "14294032 229 16844746213541079273",
                  "14444916 359 13479126857274370064",
                  "14674994 50 11959151091347996029",
                  "14767858 380 17203608199054083823",
                  "14849402 71 11819575722031903719",
                  "15131766 46 17976259355299233476",
                  "15142383 8 18186518809322590620",
                  "15183329 4 18408317770549326545",
                  "15328829 1 17704064084379402878",
                  "15419008 47 17821725026801449453",
                  "15461852 350 16200435771419196476",
                  "15475509 8 15647338489975702702",
                  "15537594 2 11819273394782573016",
                  "15716309 27 8502655909486708151",
                  "1577012 14 17775298157171629888",
                  "16992727 255 17702950224057311681",
                  "18335252 114 18411128130738797509",
                  "20105231 36 11819271118877700680",
                  "20511986 3 17988353892756312454",
                  "21033648 29 17676763292613931088",
                  "21223535 225 18264205816985460397",
                  "21756936 100 16805319995139665555",
                  "21774942 28 17774167786341625193",
                  "21814621 53 18114184176302131881",
                  "21859007 373 18113611257603191172",
                  "23559900 14 18336547213059210474",
                  "24771293 8 15339120160714596802",
                  "249057 25 17704081680965571880",
                  "2838139 119 18408884036523903909",
                  "3633792 109 18342456993648710471",
                  "4073 2 17968946430310885218",
                  "4093350 32 17603858962747992034",
                  "4098825 35 18410573994775678955",
                  "4144715 1 17605566654592541289",
                  "4280585 95 16056589968319195153",
                  "4325135 7 12247676075863435561",
                  "504579 68 18059866103531704628",
                  "5385378 56 16081360813661524681",
                  "57724786 102 17241895478481832612",
                  "58902169 19 18130780170441605357",
                  "59755656 215 17458340819156747434",
                  "6126387 218 18334286557845802576",
                  "6371009 1 17775289365247227840",
                  "7226269 152 16805318895195560373"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 54136, 10, -2 },
                  { 2193, 10, -2 },
                  { 209, 10, -2 },
                  { 144, 10, -2 },
                  { 432, 10, -2 },
                  { 59, 10, -2 },
                  { -28, 10, -2 },
                  { 319, 10, -2 },
                  { 51, 10, -1 },
                  { -301, 10, -2 },
                  { 3, 10, -1 },
                  { 288, 10, -2 },
                  { 0, 10, 0 },
                  { 73, 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 { 1216623, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 282, 10, 0 }
              }
            }
          }
        },
        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,
              77,
              67,
              38,
              78,
              51,
              46,
              23,
              99,
              61,
              88,
              81,
              82,
              40,
              45,
              18,
              71,
              35,
              90,
              33,
              17,
              91,
              102,
              60,
              70,
              54,
              85,
              89,
              52,
              50,
              73,
              76,
              13,
              3,
              25,
              32,
              79,
              101,
              11,
              93,
              8,
              87,
              97,
              72,
              94,
              98,
              22,
              49,
              27,
              42,
              19,
              86,
              4,
              59,
              43,
              100,
              63,
              34,
              53,
              16,
              96,
              75,
              28,
              10,
              83,
              7,
              5,
              29,
              6,
              95,
              55,
              74,
              84,
              80,
              14,
              66,
              65,
              64,
              57,
              36,
              26,
              12,
              20,
              92,
              62,
              41,
              68,
              39,
              15,
              2,
              58,
              30,
              9,
              37,
              48,
              56,
              24,
              69,
              47,
              44,
              31,
              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 {
          "42",
          "1 0.31",
          "10 0.23",
          "11 0.1",
          "12 -0.15",
          "13 -0.15",
          "14 -0.14",
          "15 -0.15",
          "17 0.41",
          "18 0.31",
          "19 -0.15",
          "2 -0.6",
          "20 -0.15",
          "21 -0.15",
          "22 0.1",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.47",
          "3 -0.42",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.4",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.23",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.4",
          "45 0.4",
          "5 -0.62",
          "6 -0.62",
          "7 -0.9",
          "8 -0.15",
          "9 0.4"
        }
      },
      {
        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 { 4, 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 {
          "10",
          "1 2 donor",
          "1 7 cation",
          "1 7 donor",
          "3 2 5 17 cation",
          "3 5 6 28 cation",
          "5 1 3 4 8 10 rings",
          "6 14 19 20 25 26 27 rings",
          "6 16 18 21 22 23 24 rings",
          "6 5 6 16 17 18 28 rings",
          "6 8 10 11 12 13 15 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 3
    }
  }
}