PC-Compounds ::= {
  {
    id {
      id cid 656747
    },
    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,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70
      },
      element {
        cl,
        o,
        o,
        o,
        n,
        c,
        c,
        c,
        c,
        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,
        h,
        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,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        25,
        26,
        26,
        26,
        27,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30
      },
      aid2 {
        28,
        24,
        60,
        25,
        29,
        30,
        21,
        26,
        27,
        7,
        8,
        12,
        31,
        9,
        14,
        32,
        11,
        18,
        22,
        10,
        16,
        33,
        13,
        15,
        23,
        17,
        20,
        34,
        13,
        35,
        36,
        37,
        38,
        17,
        39,
        40,
        19,
        25,
        41,
        19,
        42,
        43,
        44,
        45,
        21,
        46,
        47,
        48,
        49,
        24,
        50,
        51,
        24,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        28,
        29,
        61,
        62,
        30,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 7,
        top 8,
        bottom 12,
        below 31,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 6,
        top 9,
        bottom 14,
        below 32,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 6,
        top 18,
        bottom 11,
        below 22,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 9,
        above 7,
        top 10,
        bottom 16,
        below 33,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 9,
        top 15,
        bottom 13,
        below 23,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 8,
        top 17,
        bottom 20,
        below 34,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 15,
        above 10,
        top 19,
        bottom 25,
        below 41,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 5,
        top 18,
        bottom 24,
        below 52,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 24,
        above 2,
        top 20,
        bottom 21,
        below 59,
        parity clockwise,
        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,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70
        },
        conformers {
          {
            x {
              { -69424, 10, -4 },
              { 32688, 10, -4 },
              { -61114, 10, -4 },
              { 62658, 10, -4 },
              { 42051, 10, -4 },
              { -4233, 10, -4 },
              { -12463, 10, -4 },
              { 11358, 10, -4 },
              { -27703, 10, -4 },
              { -32642, 10, -4 },
              { 14698, 10, -4 },
              { -9246, 10, -4 },
              { -20801, 10, -4 },
              { -7874, 10, -4 },
              { -41118, 10, -4 },
              { -32597, 10, -4 },
              { 7225, 10, -4 },
              { 18955, 10, -4 },
              { -3619, 10, -3 },
              { 29809, 10, -4 },
              { 34016, 10, -4 },
              { 1544, 10, -3 },
              { -40825, 10, -4 },
              { 36932, 10, -4 },
              { -55928, 10, -4 },
              { 40352, 10, -4 },
              { 56255, 10, -4 },
              { -63653, 10, -4 },
              { 4892, 10, -3 },
              { 64454, 10, -4 },
              { -6223, 10, -4 },
              { -10711, 10, -4 },
              { -32678, 10, -4 },
              { 11016, 10, -4 },
              { -1258, 10, -4 },
              { -1232, 10, -3 },
              { -24441, 10, -4 },
              { -16674, 10, -4 },
              { -13018, 10, -4 },
              { -10624, 10, -4 },
              { -39542, 10, -4 },
              { -25337, 10, -4 },
              { -41472, 10, -4 },
              { 987, 10, -3 },
              { 10109, 10, -4 },
              { 14371, 10, -4 },
              { 1678, 10, -3 },
              { -43537, 10, -4 },
              { -27312, 10, -4 },
              { 31323, 10, -4 },
              { 34252, 10, -4 },
              { 36862, 10, -4 },
              { 25832, 10, -4 },
              { 9403, 10, -4 },
              { 14464, 10, -4 },
              { -34675, 10, -4 },
              { -49501, 10, -4 },
              { -44246, 10, -4 },
              { 47504, 10, -4 },
              { 34707, 10, -4 },
              { 43251, 10, -4 },
              { 30111, 10, -4 },
              { 58299, 10, -4 },
              { 59976, 10, -4 },
              { -72268, 10, -4 },
              { -57482, 10, -4 },
              { 45674, 10, -4 },
              { 48137, 10, -4 },
              { 75105, 10, -4 },
              { 61741, 10, -4 }
            },
            y {
              { 2468, 10, -3 },
              { -23067, 10, -4 },
              { -6327, 10, -4 },
              { 25407, 10, -4 },
              { 6676, 10, -4 },
              { -3218, 10, -4 },
              { -11393, 10, -4 },
              { -4582, 10, -4 },
              { -10181, 10, -4 },
              { 4628, 10, -4 },
              { -1982, 10, -3 },
              { 11378, 10, -4 },
              { 1467, 10, -3 },
              { -26052, 10, -4 },
              { 6475, 10, -4 },
              { -15994, 10, -4 },
              { -27356, 10, -4 },
              { 1941, 10, -4 },
              { -4174, 10, -4 },
              { -22664, 10, -4 },
              { -1257, 10, -4 },
              { 2282, 10, -4 },
              { 7186, 10, -4 },
              { -16262, 10, -4 },
              { 4812, 10, -4 },
              { 2104, 10, -3 },
              { 3032, 10, -4 },
              { 17517, 10, -4 },
              { 29102, 10, -4 },
              { 11522, 10, -4 },
              { -7731, 10, -4 },
              { -7142, 10, -4 },
              { -15926, 10, -4 },
              { -23976, 10, -4 },
              { 18601, 10, -4 },
              { 13378, 10, -4 },
              { 24794, 10, -4 },
              { 15234, 10, -4 },
              { -31022, 10, -4 },
              { -31546, 10, -4 },
              { 16323, 10, -4 },
              { -22449, 10, -4 },
              { -22179, 10, -4 },
              { -37998, 10, -4 },
              { -23736, 10, -4 },
              { -2068, 10, -4 },
              { 12612, 10, -4 },
              { -6966, 10, -4 },
              { -684, 10, -4 },
              { -33532, 10, -4 },
              { -19155, 10, -4 },
              { 1508, 10, -4 },
              { 235, 10, -4 },
              { -984, 10, -4 },
              { 13166, 10, -4 },
              { 5311, 10, -4 },
              { 558, 10, -4 },
              { 1756, 10, -3 },
              { -188, 10, -2 },
              { -32516, 10, -4 },
              { 23472, 10, -4 },
              { 2446, 10, -3 },
              { -7179, 10, -4 },
              { 4401, 10, -4 },
              { 15197, 10, -4 },
              { 24894, 10, -4 },
              { 27699, 10, -4 },
              { 39777, 10, -4 },
              { 9259, 10, -4 },
              { 9539, 10, -4 }
            },
            z {
              { 15517, 10, -4 },
              { 21723, 10, -4 },
              { 3675, 10, -4 },
              { -3744, 10, -4 },
              { 2143, 10, -4 },
              { 378, 10, -4 },
              { -9951, 10, -4 },
              { -1787, 10, -4 },
              { -7429, 10, -4 },
              { -7787, 10, -4 },
              { -1773, 10, -4 },
              { 1381, 10, -4 },
              { -8043, 10, -4 },
              { -10857, 10, -4 },
              { 5116, 10, -4 },
              { 5968, 10, -4 },
              { -12825, 10, -4 },
              { 10189, 10, -4 },
              { 14811, 10, -4 },
              { -2088, 10, -4 },
              { 1142, 10, -3 },
              { -15075, 10, -4 },
              { -2063, 10, -3 },
              { 987, 10, -3 },
              { 3106, 10, -4 },
              { 4735, 10, -4 },
              { 3111, 10, -4 },
              { 395, 10, -4 },
              { -4984, 10, -4 },
              { -6563, 10, -4 },
              { 10211, 10, -4 },
              { -19923, 10, -4 },
              { -15371, 10, -4 },
              { 7736, 10, -4 },
              { -537, 10, -4 },
              { 11713, 10, -4 },
              { -5853, 10, -4 },
              { -18213, 10, -4 },
              { -19171, 10, -4 },
              { -179, 10, -3 },
              { 9682, 10, -4 },
              { 1097, 10, -3 },
              { 4176, 10, -4 },
              { -12529, 10, -4 },
              { -22753, 10, -4 },
              { 19369, 10, -4 },
              { 10894, 10, -4 },
              { 22442, 10, -4 },
              { 20169, 10, -4 },
              { -1776, 10, -4 },
              { -11461, 10, -4 },
              { 2169, 10, -3 },
              { -17764, 10, -4 },
              { -23574, 10, -4 },
              { -14459, 10, -4 },
              { -29519, 10, -4 },
              { -21446, 10, -4 },
              { -2126, 10, -3 },
              { 9485, 10, -4 },
              { 20627, 10, -4 },
              { 15039, 10, -4 },
              { 3119, 10, -4 },
              { -151, 10, -4 },
              { 13341, 10, -4 },
              { -5931, 10, -4 },
              { -477, 10, -3 },
              { -15369, 10, -4 },
              { -2686, 10, -4 },
              { -5427, 10, -4 },
              { -17006, 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 "000A056B00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 108538, 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 { 51116, 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 18334582343622076809",
                  "10554248 39 18128524986620958677",
                  "10670039 82 16773809064595695456",
                  "10906281 52 18271813389281742993",
                  "11796584 16 12967127220517196316",
                  "12236239 1 18408602578046034514",
                  "12403259 415 18188770522941375319",
                  "12422481 6 17967253109141856925",
                  "12596602 18 18260830388964339907",
                  "12788726 201 17417818292477232721",
                  "13224815 77 18410853248304796815",
                  "13540713 5 18269533079497097166",
                  "13583140 156 17605816054574416390",
                  "13782708 43 13480227490648265248",
                  "14341114 176 17967814907668904690",
                  "14341114 328 18186514427728033210",
                  "14347332 77 8574715693747044979",
                  "1454969 45 18341044229261689703",
                  "14790565 3 18269557302595200936",
                  "14840074 17 18334013934095673244",
                  "14955137 171 17967539016862199636",
                  "15183329 4 14764355929162070300",
                  "15238133 3 17917700302105572874",
                  "15475509 35 16588863448162014962",
                  "17857418 61 8574714606735437420",
                  "17980427 23 18040999595936383183",
                  "1813 80 13334738977324557639",
                  "19958102 18 12463569565314004065",
                  "21033648 29 18269547403154578552",
                  "21033650 10 15267075730393052723",
                  "21781055 127 17417535696835869258",
                  "21859007 373 17024296432782661365",
                  "22122407 14 18272379671988011737",
                  "221357 26 9871746884518768771",
                  "22393880 68 13614521852694263645",
                  "23559900 14 18265896860935708646",
                  "25147074 1 18270382988746804494",
                  "3411729 13 18409451375648753002",
                  "350125 39 18341895147728399740",
                  "397830 11 18262252062295038579",
                  "4058900 60 18272662207789696707",
                  "4073 2 17968383436790495787",
                  "4169191 19 18411983521285243445",
                  "4340502 62 17457782288967221626",
                  "5104073 3 18260839172515267147",
                  "5252454 2 18341317994360367540",
                  "57527293 21 18187639185311003979",
                  "57724786 102 18411418375732407327",
                  "59682541 52 15195294075134665724",
                  "59755656 520 17846498162342067263",
                  "6608658 132 16630253507012193593",
                  "6697151 62 17174577634269036738"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 59667, 10, -2 },
                  { 158, 10, -1 },
                  { 3, 10, 0 },
                  { 149, 10, -2 },
                  { 459, 10, -2 },
                  { 6, 10, -2 },
                  { 7, 10, -2 },
                  { -1286, 10, -2 },
                  { 294, 10, -2 },
                  { -216, 10, -2 },
                  { -19, 10, -2 },
                  { 52, 10, -2 },
                  { 24, 10, -2 },
                  { -161, 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 { 1252673, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3356, 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 {
              2,
              91,
              48,
              43,
              54,
              60,
              1,
              79,
              30,
              36,
              94,
              84,
              87,
              68,
              20,
              70,
              23,
              28,
              67,
              12,
              41,
              88,
              83,
              62,
              97,
              31,
              7,
              45,
              51,
              6,
              35,
              46,
              74,
              71,
              61,
              99,
              26,
              65,
              19,
              18,
              3,
              34,
              72,
              57,
              59,
              25,
              85,
              27,
              29,
              44,
              101,
              21,
              58,
              14,
              77,
              47,
              5,
              75,
              33,
              49,
              55,
              9,
              42,
              32,
              56,
              8,
              24,
              81,
              13,
              10,
              53,
              73,
              100,
              78,
              40,
              37,
              52,
              22,
              69,
              64,
              76,
              96,
              15,
              4,
              11,
              95,
              39,
              90,
              16,
              93,
              38,
              66,
              17,
              86,
              80,
              89,
              92,
              50,
              82,
              98,
              63
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "15",
          "1 -0.29",
          "15 0.06",
          "2 -0.68",
          "21 0.27",
          "24 0.28",
          "25 0.45",
          "26 0.27",
          "27 0.27",
          "28 0.35",
          "29 0.28",
          "3 -0.57",
          "30 0.28",
          "4 -0.56",
          "5 -0.81",
          "60 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 { 64, 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 {
          "10",
          "1 2 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "5 9 10 15 16 19 rings",
          "6 4 5 26 27 29 30 rings",
          "6 6 7 8 11 14 17 rings",
          "6 6 7 9 10 12 13 rings",
          "6 8 11 18 20 21 24 rings"
        }
      }
    },
    count {
      heavy-atom 30,
      atom-chiral 9,
      atom-chiral-def 5,
      atom-chiral-undef 4,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}