PC-Compounds ::= {
  {
    id {
      id cid 8030365
    },
    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 {
        s,
        o,
        o,
        o,
        o,
        n,
        n,
        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,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20
      },
      aid2 {
        16,
        21,
        8,
        17,
        22,
        23,
        45,
        23,
        14,
        15,
        22,
        21,
        22,
        44,
        9,
        19,
        20,
        10,
        24,
        25,
        16,
        18,
        12,
        13,
        26,
        27,
        14,
        28,
        29,
        15,
        30,
        31,
        32,
        33,
        34,
        35,
        17,
        36,
        37,
        21,
        23,
        38,
        39,
        40,
        41,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        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 {
              { -4352, 10, -4 },
              { -44309, 10, -4 },
              { 21838, 10, -4 },
              { 3373, 10, -4 },
              { -18861, 10, -4 },
              { 36658, 10, -4 },
              { 13812, 10, -4 },
              { -46455, 10, -4 },
              { -3664, 10, -3 },
              { -22853, 10, -4 },
              { 60184, 10, -4 },
              { 55873, 10, -4 },
              { 4812, 10, -3 },
              { 48013, 10, -4 },
              { 401, 10, -2 },
              { -20751, 10, -4 },
              { -31446, 10, -4 },
              { -1067, 10, -3 },
              { -45328, 10, -4 },
              { -60831, 10, -4 },
              { 186, 10, -4 },
              { 23768, 10, -4 },
              { -9428, 10, -4 },
              { -39801, 10, -4 },
              { -36807, 10, -4 },
              { 67426, 10, -4 },
              { 65213, 10, -4 },
              { 49643, 10, -4 },
              { 64677, 10, -4 },
              { 51421, 10, -4 },
              { 41625, 10, -4 },
              { 44686, 10, -4 },
              { 5441, 10, -3 },
              { 46009, 10, -4 },
              { 31333, 10, -4 },
              { -31033, 10, -4 },
              { -30579, 10, -4 },
              { -35132, 10, -4 },
              { -51701, 10, -4 },
              { -48308, 10, -4 },
              { -62259, 10, -4 },
              { -63388, 10, -4 },
              { -68003, 10, -4 },
              { 16255, 10, -4 },
              { 3696, 10, -4 }
            },
            y {
              { -16038, 10, -4 },
              { -15955, 10, -4 },
              { -17608, 10, -4 },
              { 27835, 10, -4 },
              { 31198, 10, -4 },
              { -2304, 10, -4 },
              { 3114, 10, -4 },
              { -3391, 10, -4 },
              { 7286, 10, -4 },
              { 1699, 10, -4 },
              { 39, 10, -3 },
              { -13138, 10, -4 },
              { 9568, 10, -4 },
              { -11419, 10, -4 },
              { 10892, 10, -4 },
              { -11921, 10, -4 },
              { -22109, 10, -4 },
              { 8898, 10, -4 },
              { -5018, 10, -4 },
              { 794, 10, -4 },
              { 463, 10, -4 },
              { -6482, 10, -4 },
              { 23246, 10, -4 },
              { 10452, 10, -4 },
              { 1611, 10, -3 },
              { 5051, 10, -4 },
              { -99, 10, -3 },
              { -183, 10, -2 },
              { -19407, 10, -4 },
              { 19466, 10, -4 },
              { 5502, 10, -4 },
              { -21214, 10, -4 },
              { -7128, 10, -4 },
              { 16112, 10, -4 },
              { 17016, 10, -4 },
              { -26586, 10, -4 },
              { -30152, 10, -4 },
              { -7427, 10, -4 },
              { -13224, 10, -4 },
              { 4146, 10, -4 },
              { 1495, 10, -4 },
              { 10459, 10, -4 },
              { -6692, 10, -4 },
              { 1294, 10, -3 },
              { 37635, 10, -4 }
            },
            z {
              { 3363, 10, -4 },
              { 1615, 10, -4 },
              { 1283, 10, -3 },
              { 549, 10, -3 },
              { 2966, 10, -4 },
              { 3815, 10, -4 },
              { 6046, 10, -4 },
              { -5184, 10, -4 },
              { 301, 10, -4 },
              { 162, 10, -3 },
              { -12971, 10, -4 },
              { -7385, 10, -4 },
              { -14684, 10, -4 },
              { 5564, 10, -4 },
              { -1734, 10, -4 },
              { 1564, 10, -4 },
              { -305, 10, -4 },
              { 3272, 10, -4 },
              { -20427, 10, -4 },
              { -1808, 10, -4 },
              { 4346, 10, -4 },
              { 7862, 10, -4 },
              { 3845, 10, -4 },
              { 10329, 10, -4 },
              { -6186, 10, -4 },
              { -618, 10, -3 },
              { -22606, 10, -4 },
              { -14794, 10, -4 },
              { -5599, 10, -4 },
              { -18031, 10, -4 },
              { -22539, 10, -4 },
              { 9133, 10, -4 },
              { 13369, 10, -4 },
              { 5883, 10, -4 },
              { -3836, 10, -4 },
              { -10288, 10, -4 },
              { 7069, 10, -4 },
              { -23598, 10, -4 },
              { -23914, 10, -4 },
              { -25634, 10, -4 },
              { 9038, 10, -4 },
              { -6276, 10, -4 },
              { -5369, 10, -4 },
              { 6226, 10, -4 },
              { 5813, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "007A889D00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 575177, 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 { 50868, 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 10087632690135337718",
                  "10498660 4 18335701667548880162",
                  "10670039 82 18335989675545375084",
                  "10692045 39 11314567832745547028",
                  "10906281 52 18339935818493038731",
                  "12011746 2 18342453742753814063",
                  "12107183 9 17541938690082611378",
                  "12166972 35 17822015319593373140",
                  "12236239 1 17967251992096580538",
                  "12553582 1 18339348721853729819",
                  "12788726 201 18338794507652662377",
                  "12954195 1 18200040534211093440",
                  "14251757 5 18262522605625867282",
                  "14347332 77 18199467658646546246",
                  "14528608 73 17967252026883580494",
                  "14790565 3 18338519630178903769",
                  "14931854 50 18262252083796638676",
                  "15048467 5 17458060465398434287",
                  "15183329 4 18409173195006956094",
                  "15475509 8 17987534653483171449",
                  "16752209 62 18340480080568936690",
                  "17844677 252 16630528431762454544",
                  "17959699 21 17530677706264455892",
                  "18222031 100 17988634229134205425",
                  "200 152 18335136483906412344",
                  "20554085 129 11963661279328201149",
                  "20871999 31 18409730646900961616",
                  "21033648 29 13623824877339807676",
                  "21236236 1 18272091548391110393",
                  "21267235 1 18412548739007277251",
                  "21279426 13 18411130351384751173",
                  "212916 134 10809620463225777980",
                  "21424621 283 14563083664461971157",
                  "21637258 2 16128649747651458111",
                  "21641784 216 18187089403479581653",
                  "221357 26 18342460331450021264",
                  "2297311 6 18343026574931137206",
                  "23352939 185 18201443600894660144",
                  "23379529 103 17412444103332891223",
                  "23402539 116 18273207591358187775",
                  "23557571 272 18059581235098260980",
                  "23559900 14 18339919428428637704",
                  "25147074 1 18189614930533376120",
                  "266924 1 18115021892862768194",
                  "2838139 119 15647048309273947558",
                  "2871803 45 18409445891001675624",
                  "2916195 48 12829204485897011143",
                  "29717793 49 18343023277050479358",
                  "3004659 81 18260828194510487498",
                  "335352 9 18411979170683085869",
                  "474 4 17313114072618151516",
                  "542803 24 16588021320738555458",
                  "59755656 215 18341333292712571127",
                  "7237137 82 18334290921000423037"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 44374, 10, -2 },
                  { 1364, 10, -2 },
                  { 239, 10, -2 },
                  { 117, 10, -2 },
                  { 74, 10, -1 },
                  { 134, 10, -2 },
                  { -51, 10, -2 },
                  { -31, 10, -1 },
                  { -576, 10, -2 },
                  { -76, 10, -2 },
                  { 5, 10, -1 },
                  { 37, 10, -2 },
                  { -11, 10, -2 },
                  { -77, 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 { 926555, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2532, 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,
              13,
              22,
              31,
              17,
              24,
              33,
              27,
              3,
              23,
              25,
              32,
              4,
              21,
              18,
              8,
              7,
              10,
              9,
              29,
              15,
              11,
              5,
              28,
              2,
              30,
              26,
              14,
              16,
              19,
              6,
              12,
              20
            }
          }
        }
      }
    },
    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 -0.08",
          "10 -0.18",
          "14 0.3",
          "15 0.3",
          "16 -0.14",
          "17 0.46",
          "18 -0.09",
          "2 -0.56",
          "21 0.1",
          "22 0.69",
          "23 0.81",
          "3 -0.57",
          "4 -0.65",
          "44 0.37",
          "45 0.5",
          "5 -0.57",
          "6 -0.66",
          "7 -0.49",
          "8 0.28",
          "9 0.18"
        }
      },
      {
        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 {
          "10",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 7 donor",
          "3 4 5 23 anion",
          "3 8 19 20 hydrophobe",
          "5 1 10 16 18 21 rings",
          "6 2 8 9 10 16 17 rings",
          "6 6 11 12 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      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 4
    }
  }
}