PC-Compounds ::= {
  {
    id {
      id cid 650250
    },
    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
      },
      element {
        s,
        s,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        21,
        22,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        31,
        32,
        32,
        32
      },
      aid2 {
        3,
        4,
        8,
        16,
        15,
        20,
        21,
        25,
        22,
        26,
        13,
        14,
        15,
        10,
        42,
        15,
        18,
        11,
        12,
        33,
        13,
        34,
        35,
        14,
        36,
        37,
        38,
        39,
        40,
        41,
        17,
        19,
        21,
        43,
        20,
        24,
        23,
        44,
        45,
        22,
        23,
        46,
        27,
        28,
        26,
        47,
        48,
        49,
        50,
        29,
        51,
        30,
        52,
        31,
        53,
        31,
        54,
        32,
        55,
        56,
        57
      },
      order {
        double,
        double,
        single,
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        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,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57
        },
        conformers {
          {
            x {
              { -33314, 10, -4 },
              { 26282, 10, -4 },
              { -34666, 10, -4 },
              { -35476, 10, -4 },
              { -60954, 10, -4 },
              { -70191, 10, -4 },
              { 12249, 10, -4 },
              { -18202, 10, -4 },
              { 36064, 10, -4 },
              { -14184, 10, -4 },
              { -11884, 10, -4 },
              { -1556, 10, -4 },
              { 7, 10, -2 },
              { 10787, 10, -4 },
              { 24764, 10, -4 },
              { -4433, 10, -3 },
              { -48358, 10, -4 },
              { 46648, 10, -4 },
              { -49104, 10, -4 },
              { 43323, 10, -4 },
              { -57199, 10, -4 },
              { -61765, 10, -4 },
              { -57839, 10, -4 },
              { 60226, 10, -4 },
              { -72418, 10, -4 },
              { -7076, 10, -3 },
              { 70501, 10, -4 },
              { 63176, 10, -4 },
              { 83704, 10, -4 },
              { 76377, 10, -4 },
              { 86642, 10, -4 },
              { 100756, 10, -4 },
              { -21995, 10, -4 },
              { -10867, 10, -4 },
              { -20562, 10, -4 },
              { -2925, 10, -4 },
              { 192, 10, -4 },
              { -625, 10, -4 },
              { 1597, 10, -4 },
              { 195, 10, -2 },
              { 10067, 10, -4 },
              { -12837, 10, -4 },
              { -44874, 10, -4 },
              { -4606, 10, -3 },
              { 49644, 10, -4 },
              { -61426, 10, -4 },
              { -73374, 10, -4 },
              { -81328, 10, -4 },
              { -7929, 10, -3 },
              { -61622, 10, -4 },
              { 68596, 10, -4 },
              { 55353, 10, -4 },
              { 9161, 10, -3 },
              { 78541, 10, -4 },
              { 107738, 10, -4 },
              { 1024, 10, -2 },
              { 103177, 10, -4 }
            },
            y {
              { 25609, 10, -4 },
              { -22402, 10, -4 },
              { 32138, 10, -4 },
              { 3309, 10, -3 },
              { -10148, 10, -4 },
              { -20551, 10, -4 },
              { -995, 10, -4 },
              { 17937, 10, -4 },
              { -504, 10, -4 },
              { 8282, 10, -4 },
              { -5494, 10, -4 },
              { 1327, 10, -3 },
              { -6073, 10, -4 },
              { 12529, 10, -4 },
              { -6532, 10, -4 },
              { 11972, 10, -4 },
              { 5975, 10, -4 },
              { -8916, 10, -4 },
              { 7178, 10, -4 },
              { -21212, 10, -4 },
              { -4815, 10, -4 },
              { -9786, 10, -4 },
              { -3697, 10, -4 },
              { -4988, 10, -4 },
              { -18608, 10, -4 },
              { -27989, 10, -4 },
              { -10008, 10, -4 },
              { 3858, 10, -4 },
              { -6187, 10, -4 },
              { 7678, 10, -4 },
              { 2655, 10, -4 },
              { 6733, 10, -4 },
              { 7528, 10, -4 },
              { -12842, 10, -4 },
              { -853, 10, -3 },
              { 2358, 10, -3 },
              { 7087, 10, -4 },
              { -59, 10, -4 },
              { -16444, 10, -4 },
              { 15386, 10, -4 },
              { 19759, 10, -4 },
              { 18015, 10, -4 },
              { 9687, 10, -4 },
              { 11679, 10, -4 },
              { -29489, 10, -4 },
              { -7433, 10, -4 },
              { -24314, 10, -4 },
              { -12297, 10, -4 },
              { -34814, 10, -4 },
              { -33998, 10, -4 },
              { -16773, 10, -4 },
              { 7875, 10, -4 },
              { -10122, 10, -4 },
              { 14579, 10, -4 },
              { -1231, 10, -4 },
              { 885, 10, -3 },
              { 15706, 10, -4 }
            },
            z {
              { 3931, 10, -4 },
              { 972, 10, -3 },
              { -895, 10, -3 },
              { 16168, 10, -4 },
              { -19427, 10, -4 },
              { 5823, 10, -4 },
              { 1721, 10, -4 },
              { 4828, 10, -4 },
              { 74, 10, -4 },
              { -5738, 10, -4 },
              { 475, 10, -4 },
              { -12771, 10, -4 },
              { 918, 10, -3 },
              { -3784, 10, -4 },
              { 3252, 10, -4 },
              { 4265, 10, -4 },
              { -7671, 10, -4 },
              { 291, 10, -3 },
              { 16467, 10, -4 },
              { 8196, 10, -4 },
              { -7373, 10, -4 },
              { 4859, 10, -4 },
              { 16781, 10, -4 },
              { 462, 10, -4 },
              { -18174, 10, -4 },
              { -638, 10, -3 },
              { 8458, 10, -4 },
              { -992, 10, -3 },
              { 6077, 10, -4 },
              { -12302, 10, -4 },
              { -4303, 10, -4 },
              { -6854, 10, -4 },
              { -13336, 10, -4 },
              { -7619, 10, -4 },
              { 6446, 10, -4 },
              { -16245, 10, -4 },
              { -21673, 10, -4 },
              { 18256, 10, -4 },
              { 12512, 10, -4 },
              { -98, 10, -2 },
              { 443, 10, -3 },
              { 13575, 10, -4 },
              { -17271, 10, -4 },
              { 25875, 10, -4 },
              { 11101, 10, -4 },
              { 26332, 10, -4 },
              { -27465, 10, -4 },
              { -17099, 10, -4 },
              { -5722, 10, -4 },
              { -7249, 10, -4 },
              { 1675, 10, -3 },
              { -16317, 10, -4 },
              { 1241, 10, -3 },
              { -20414, 10, -4 },
              { -4062, 10, -4 },
              { -17475, 10, -4 },
              { -1073, 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 "0009EC0A00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 745421, 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 { 55883, 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 {
                  "10076449 9 17846500357038420802",
                  "10162869 55 17749106721610881412",
                  "10299344 5 18413389839263437390",
                  "10577160 103 16081370786380556749",
                  "10577160 183 8214147317716854257",
                  "10674148 151 11600003237765416910",
                  "11007060 377 17822017475545487040",
                  "11135926 11 16732704918092896073",
                  "11181472 205 11170186520232962182",
                  "11273773 118 12967133792022750867",
                  "11315181 36 18187083941066676585",
                  "11475781 23 12468633889800718890",
                  "11476731 50 18129368453499622495",
                  "11497681 19 18409728439599345814",
                  "11724838 91 18040438789936441966",
                  "12082328 90 17131837534353607316",
                  "12089408 11 18408887318310934232",
                  "12104220 1 18410856573157889147",
                  "12144603 126 18409450255115982505",
                  "12373685 5 15792277212081174504",
                  "12522641 126 18117000086022618828",
                  "13422730 43 18408598167869054410",
                  "1361 4 18342738481421360527",
                  "13631057 29 18411133628634137073",
                  "13782708 43 18270678667090542658",
                  "13914758 101 11458424631129656894",
                  "14118638 360 18409727322923542994",
                  "14251764 18 18259706692850447112",
                  "14294032 229 18412822465672991142",
                  "14444916 359 15770060540607768868",
                  "1454969 45 18260266348057725590",
                  "14856354 85 18060134375451919615",
                  "150020 25 16443057309838998950",
                  "15183329 4 18410007745559451982",
                  "15461852 350 18412829084159390006",
                  "15728490 51 18410575110771012606",
                  "1577012 14 18261675861961586592",
                  "16989713 51 17988913501362445335",
                  "16992752 21 18343581850611528365",
                  "17093844 174 12901552346978619225",
                  "17686467 74 18410290354259907504",
                  "18335252 98 18131074822868856238",
                  "20105231 36 15698284417446730222",
                  "21095123 145 17775567559280036412",
                  "21130935 74 18266456513082006818",
                  "21150785 3 18260829310568968742",
                  "21365058 27 17561084696131275134",
                  "21591340 7 18260824905230060346",
                  "23389318 12 18260265278674094846",
                  "24771293 8 17968384464131756588",
                  "24771750 20 18127412461786574936",
                  "335507 130 18409456881364082445",
                  "445580 167 18334577966728609708",
                  "45377200 153 17775288300486320118",
                  "4625314 4 18263079925256523604",
                  "4938544 92 17489032548897530665",
                  "5080951 261 15213599900825293113",
                  "5381727 24 18411134724679479058",
                  "54039377 194 18337110181190234367",
                  "550186 72 18261111807748675876",
                  "58260988 521 16415201217219471151",
                  "5969126 39 17313099726894997565",
                  "6431902 208 18333733507760830699",
                  "6673363 416 18272376378249449760",
                  "70634741 139 18187080646673578511",
                  "9953998 17 17203334403774336739",
                  "9982175 41 16486148193350676313",
                  "999808 66 14979959172594713435"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 62782, 10, -2 },
                  { 2911, 10, -2 },
                  { 268, 10, -2 },
                  { 144, 10, -2 },
                  { 3868, 10, -2 },
                  { 84, 10, -2 },
                  { -1, 10, -1 },
                  { -816, 10, -2 },
                  { -575, 10, -2 },
                  { -487, 10, -2 },
                  { 26, 10, -2 },
                  { -209, 10, -2 },
                  { -2, 10, -2 },
                  { -316, 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 { 1341279, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 35, 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 {
              1,
              46,
              26,
              99,
              69,
              73,
              119,
              82,
              20,
              67,
              72,
              74,
              25,
              65,
              117,
              132,
              63,
              84,
              131,
              80,
              12,
              111,
              83,
              118,
              29,
              79,
              135,
              113,
              115,
              88,
              2,
              36,
              101,
              35,
              41,
              97,
              92,
              38,
              11,
              66,
              45,
              124,
              71,
              98,
              54,
              95,
              39,
              3,
              28,
              24,
              100,
              61,
              70,
              136,
              55,
              126,
              68,
              138,
              30,
              130,
              137,
              120,
              64,
              50,
              107,
              108,
              81,
              128,
              105,
              89,
              110,
              32,
              112,
              103,
              49,
              56,
              62,
              104,
              125,
              127,
              14,
              122,
              52,
              4,
              85,
              90,
              133,
              51,
              21,
              44,
              94,
              6,
              58,
              87,
              33,
              8,
              48,
              57,
              13,
              75,
              116,
              123,
              31,
              106,
              43,
              17,
              23,
              76,
              22,
              129,
              102,
              9,
              34,
              134,
              86,
              7,
              77,
              16,
              37,
              121,
              109,
              40,
              96,
              5,
              10,
              27,
              93,
              60,
              78,
              15,
              59,
              42,
              53,
              18,
              114,
              91,
              19,
              47
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "39",
          "1 1.45",
          "10 0.36",
          "13 0.37",
          "14 0.37",
          "15 0.46",
          "16 -0.01",
          "17 -0.15",
          "18 0.17",
          "19 -0.15",
          "2 -0.08",
          "20 -0.11",
          "21 0.08",
          "22 0.08",
          "23 -0.15",
          "24 0.05",
          "25 0.28",
          "26 0.28",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.65",
          "30 -0.15",
          "31 -0.14",
          "32 0.14",
          "4 -0.65",
          "42 0.42",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "5 -0.36",
          "51 0.15",
          "52 0.15",
          "53 0.15",
          "54 0.15",
          "6 -0.36",
          "7 -0.82",
          "8 -0.91",
          "9 -0.57"
        }
      },
      {
        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 { 7, 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 {
          "11",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 8 donor",
          "3 7 9 15 cation",
          "5 2 9 15 18 20 rings",
          "6 16 17 19 21 22 23 rings",
          "6 24 27 28 29 30 31 rings",
          "6 5 6 21 22 25 26 rings",
          "6 7 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 32,
      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 1
    }
  }
}