PC-Compounds ::= {
  {
    id {
      id cid 1472640
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        17,
        17,
        18,
        19,
        19,
        20,
        20,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        25,
        26,
        26,
        26
      },
      aid2 {
        11,
        18,
        13,
        25,
        21,
        26,
        16,
        9,
        16,
        31,
        11,
        12,
        8,
        11,
        27,
        28,
        14,
        15,
        10,
        29,
        30,
        13,
        17,
        16,
        18,
        22,
        19,
        32,
        20,
        33,
        23,
        34,
        35,
        21,
        36,
        21,
        37,
        24,
        38,
        24,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        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,
          46
        },
        conformers {
          {
            x {
              { 15826, 10, -4 },
              { -48499, 10, -4 },
              { 69753, 10, -4 },
              { -22281, 10, -4 },
              { -17608, 10, -4 },
              { 5043, 10, -4 },
              { 2579, 10, -3 },
              { 37411, 10, -4 },
              { -29283, 10, -4 },
              { -40885, 10, -4 },
              { 14911, 10, -4 },
              { -2859, 10, -4 },
              { -49928, 10, -4 },
              { 48188, 10, -4 },
              { 37502, 10, -4 },
              { -14681, 10, -4 },
              { -42436, 10, -4 },
              { 1374, 10, -4 },
              { 59056, 10, -4 },
              { 4837, 10, -3 },
              { 59147, 10, -4 },
              { -60651, 10, -4 },
              { -5316, 10, -3 },
              { -62268, 10, -4 },
              { -58267, 10, -4 },
              { 80436, 10, -4 },
              { 29207, 10, -4 },
              { 21373, 10, -4 },
              { -31924, 10, -4 },
              { -26445, 10, -4 },
              { -11353, 10, -4 },
              { 48262, 10, -4 },
              { 29161, 10, -4 },
              { -35397, 10, -4 },
              { -3111, 10, -4 },
              { 67092, 10, -4 },
              { 48383, 10, -4 },
              { -68113, 10, -4 },
              { -54416, 10, -4 },
              { -70614, 10, -4 },
              { -55577, 10, -4 },
              { -58067, 10, -4 },
              { -68255, 10, -4 },
              { 7715, 10, -3 },
              { 85229, 10, -4 },
              { 88003, 10, -4 }
            },
            y {
              { -26354, 10, -4 },
              { -10948, 10, -4 },
              { 12514, 10, -4 },
              { -17734, 10, -4 },
              { 4378, 10, -4 },
              { -3386, 10, -4 },
              { -2074, 10, -4 },
              { 1784, 10, -4 },
              { 9682, 10, -4 },
              { 11271, 10, -4 },
              { -9416, 10, -4 },
              { -13069, 10, -4 },
              { 871, 10, -4 },
              { -6952, 10, -4 },
              { 14121, 10, -4 },
              { -9344, 10, -4 },
              { 23297, 10, -4 },
              { -26095, 10, -4 },
              { -3349, 10, -4 },
              { 17722, 10, -4 },
              { 8987, 10, -4 },
              { 2514, 10, -4 },
              { 24939, 10, -4 },
              { 14549, 10, -4 },
              { -21025, 10, -4 },
              { 3117, 10, -4 },
              { -8041, 10, -4 },
              { 6927, 10, -4 },
              { 3295, 10, -4 },
              { 19391, 10, -4 },
              { 10958, 10, -4 },
              { -16582, 10, -4 },
              { 21011, 10, -4 },
              { 3146, 10, -3 },
              { -35231, 10, -4 },
              { -106, 10, -2 },
              { 27344, 10, -4 },
              { -5101, 10, -4 },
              { 34307, 10, -4 },
              { 15839, 10, -4 },
              { -29718, 10, -4 },
              { -24295, 10, -4 },
              { -17872, 10, -4 },
              { -619, 10, -3 },
              { 1364, 10, -4 },
              { 7551, 10, -4 }
            },
            z {
              { 10819, 10, -4 },
              { -10016, 10, -4 },
              { -12948, 10, -4 },
              { -12524, 10, -4 },
              { -7966, 10, -4 },
              { 5871, 10, -4 },
              { 19265, 10, -4 },
              { 10754, 10, -4 },
              { -14636, 10, -4 },
              { -5241, 10, -4 },
              { 11675, 10, -4 },
              { -13, 10, -4 },
              { -339, 10, -3 },
              { 9295, 10, -4 },
              { 4247, 10, -4 },
              { -726, 10, -3 },
              { 1573, 10, -4 },
              { 1588, 10, -4 },
              { 1329, 10, -4 },
              { -372, 10, -3 },
              { -5179, 10, -4 },
              { 5377, 10, -4 },
              { 1034, 10, -3 },
              { 12243, 10, -4 },
              { -7473, 10, -4 },
              { -14009, 10, -4 },
              { 27832, 10, -4 },
              { 23757, 10, -4 },
              { -23142, 10, -4 },
              { -18865, 10, -4 },
              { -3397, 10, -4 },
              { 14333, 10, -4 },
              { 5284, 10, -4 },
              { 195, 10, -4 },
              { -2061, 10, -4 },
              { 637, 10, -4 },
              { -8768, 10, -4 },
              { 736, 10, -3 },
              { 1569, 10, -3 },
              { 19075, 10, -4 },
              { -13564, 10, -4 },
              { 2978, 10, -4 },
              { -10679, 10, -4 },
              { -18757, 10, -4 },
              { -4317, 10, -4 },
              { -20562, 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 "001678800000000E"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 723341, 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 { 40604, 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 14201399409062758340",
                  "10447042 23 11383827191191365472",
                  "10613725 11 17274823545557506212",
                  "10670039 82 18343298158698768709",
                  "10674148 151 18341898490083563084",
                  "11273773 42 18115033034155900076",
                  "11796584 16 14836110070928336398",
                  "11809386 21 9006765511244064069",
                  "12390115 104 18201718444984911259",
                  "12516196 113 8214142958372079622",
                  "12730499 353 16732981999613565890",
                  "12760667 363 11815902249393018182",
                  "13177829 20 11818996305763835748",
                  "13627175 23 17531539775316119652",
                  "13782708 43 15697142119012295599",
                  "13885169 86 17677059061405671620",
                  "14251751 18 11386370331125981621",
                  "14251752 14 16200153166528288428",
                  "14341114 328 18335976485552992753",
                  "14461889 52 13045939114732465024",
                  "1454969 45 18334569175263143591",
                  "14790565 3 18410007753869402601",
                  "14840074 17 17967247602692739149",
                  "14849402 71 18187936122260080220",
                  "14856354 85 18343302609007411831",
                  "15119646 104 11815902266831467156",
                  "15183329 4 15410896232114233408",
                  "15301273 46 12179837287495044186",
                  "15475509 8 18341341020081143772",
                  "15575132 122 18040709225782332644",
                  "1577012 14 18408881824235600320",
                  "16120349 67 16271101298164114665",
                  "16126227 98 18188215420025559332",
                  "16991971 28 17699830016416769175",
                  "17857418 61 9511458943977032347",
                  "18222031 100 8358257098771373402",
                  "19377110 9 18187086148653356563",
                  "20567600 234 14201410390851172046",
                  "21315764 119 17632584846869529598",
                  "21365058 27 18408329882051815186",
                  "21458453 9 14996864228402248116",
                  "21756936 100 17845637214704213511",
                  "23559900 14 11311470512420942535",
                  "23572383 38 12035724272108683705",
                  "3009799 131 15267339622506310898",
                  "38570 142 18410299090434046154",
                  "397830 11 13767932338373930142",
                  "4098825 35 18272938215504894782",
                  "4280585 95 8646768885618100359",
                  "439807 62 10087049979190861729",
                  "504579 68 18271229574487851239",
                  "508180 173 18131355228367082144",
                  "5085150 59 11674875598423539337",
                  "57035037 87 18131062789267565128",
                  "57527293 21 17969211240909185651",
                  "59682541 35 17313114068228550889",
                  "613672 6 10663821931448670908",
                  "8988823 20 9871458829847528026",
                  "9996256 80 18410287021301897535"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 51135, 10, -2 },
                  { 2021, 10, -2 },
                  { 262, 10, -2 },
                  { 146, 10, -2 },
                  { 1135, 10, -2 },
                  { 67, 10, -2 },
                  { -1, 10, -1 },
                  { -963, 10, -2 },
                  { 373, 10, -2 },
                  { -204, 10, -2 },
                  { -21, 10, -2 },
                  { 39, 10, -2 },
                  { -1, 10, -2 },
                  { -269, 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 { 1085727, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2878, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              14,
              113,
              114,
              130,
              81,
              96,
              10,
              161,
              219,
              125,
              163,
              202,
              150,
              53,
              5,
              139,
              56,
              234,
              226,
              182,
              240,
              31,
              100,
              1,
              191,
              89,
              235,
              177,
              149,
              117,
              138,
              153,
              162,
              213,
              62,
              17,
              86,
              171,
              154,
              107,
              98,
              242,
              61,
              214,
              94,
              151,
              134,
              187,
              60,
              185,
              83,
              208,
              51,
              145,
              136,
              227,
              13,
              199,
              109,
              30,
              184,
              2,
              77,
              203,
              222,
              108,
              118,
              50,
              225,
              128,
              129,
              122,
              160,
              147,
              12,
              40,
              198,
              166,
              79,
              92,
              6,
              181,
              29,
              28,
              47,
              119,
              209,
              123,
              237,
              164,
              201,
              168,
              39,
              57,
              228,
              43,
              144,
              121,
              230,
              159,
              3,
              75,
              110,
              194,
              27,
              195,
              165,
              112,
              48,
              204,
              212,
              73,
              64,
              18,
              239,
              188,
              173,
              146,
              32,
              85,
              41,
              137,
              116,
              103,
              24,
              36,
              11,
              34,
              91,
              206,
              120,
              148,
              35,
              192,
              90,
              78,
              190,
              155,
              20,
              21,
              127,
              170,
              69,
              158,
              238,
              126,
              93,
              143,
              97,
              231,
              72,
              215,
              133,
              99,
              111,
              67,
              131,
              200,
              15,
              106,
              156,
              25,
              189,
              176,
              37,
              44,
              218,
              26,
              142,
              205,
              157,
              186,
              52,
              88,
              135,
              233,
              220,
              217,
              71,
              16,
              141,
              180,
              95,
              65,
              140,
              19,
              63,
              196,
              87,
              178,
              197,
              80,
              49,
              132,
              175,
              216,
              54,
              102,
              68,
              8,
              82,
              229,
              232,
              7,
              223,
              115,
              45,
              59,
              236,
              38,
              221,
              58,
              124,
              104,
              241,
              76,
              46,
              74,
              4,
              174,
              211,
              70,
              66,
              105,
              84,
              210,
              167,
              9,
              23,
              33,
              55,
              101,
              224,
              172,
              193,
              207,
              152,
              22,
              169,
              42,
              183,
              179
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "36",
          "1 -0.08",
          "10 -0.14",
          "11 0.2",
          "12 0.14",
          "13 0.08",
          "14 -0.15",
          "15 -0.15",
          "16 0.72",
          "17 -0.15",
          "18 -0.11",
          "19 -0.15",
          "2 -0.36",
          "20 -0.15",
          "21 0.08",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 0.28",
          "26 0.28",
          "3 -0.36",
          "31 0.37",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "5 -0.73",
          "6 -0.57",
          "7 0.32",
          "8 -0.14",
          "9 0.44"
        }
      },
      {
        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 { 8, 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 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "5 1 6 11 12 18 rings",
          "6 10 13 17 22 23 24 rings",
          "6 8 14 15 19 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      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 2
    }
  }
}