PC-Compounds ::= {
  {
    id {
      id cid 38988461
    },
    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
      },
      element {
        s,
        p,
        o,
        o,
        o,
        n,
        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,
        2,
        2,
        3,
        4,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19
      },
      aid2 {
        15,
        19,
        3,
        4,
        5,
        6,
        10,
        13,
        7,
        21,
        8,
        9,
        20,
        22,
        23,
        24,
        25,
        26,
        27,
        12,
        14,
        12,
        15,
        17,
        28,
        18,
        29,
        30,
        16,
        31,
        16,
        32,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 2,
        above 3,
        top 4,
        bottom 5,
        below 6,
        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
        },
        conformers {
          {
            x {
              { -51395, 10, -4 },
              { 18163, 10, -4 },
              { 6337, 10, -4 },
              { 31387, 10, -4 },
              { 17379, 10, -4 },
              { 18351, 10, -4 },
              { 29137, 10, -4 },
              { 32243, 10, -4 },
              { 25223, 10, -4 },
              { -6939, 10, -4 },
              { -25905, 10, -4 },
              { -12375, 10, -4 },
              { 33278, 10, -4 },
              { -15032, 10, -4 },
              { -33998, 10, -4 },
              { -28562, 10, -4 },
              { -31263, 10, -4 },
              { 46276, 10, -4 },
              { -52304, 10, -4 },
              { 38236, 10, -4 },
              { 952, 10, -3 },
              { 23566, 10, -4 },
              { 35197, 10, -4 },
              { 40493, 10, -4 },
              { 16169, 10, -4 },
              { 23404, 10, -4 },
              { 33247, 10, -4 },
              { -6251, 10, -4 },
              { 3361, 10, -3 },
              { 24946, 10, -4 },
              { -10848, 10, -4 },
              { -34662, 10, -4 },
              { -39095, 10, -4 },
              { -35264, 10, -4 },
              { -2349, 10, -3 },
              { 46106, 10, -4 },
              { 54698, 10, -4 },
              { 48049, 10, -4 },
              { -62386, 10, -4 },
              { -45186, 10, -4 },
              { -50215, 10, -4 }
            },
            y {
              { -376, 10, -4 },
              { 1391, 10, -4 },
              { 12156, 10, -4 },
              { 10812, 10, -4 },
              { -4573, 10, -4 },
              { -9214, 10, -4 },
              { -18946, 10, -4 },
              { -22175, 10, -4 },
              { -31528, 10, -4 },
              { 9171, 10, -4 },
              { -4924, 10, -4 },
              { -1886, 10, -4 },
              { 1887, 10, -3 },
              { 17191, 10, -4 },
              { 3096, 10, -4 },
              { 14154, 10, -4 },
              { -16879, 10, -4 },
              { 26502, 10, -4 },
              { -2839, 10, -4 },
              { -14765, 10, -4 },
              { -13611, 10, -4 },
              { -26517, 10, -4 },
              { -13145, 10, -4 },
              { -29344, 10, -4 },
              { -3613, 10, -3 },
              { -29374, 10, -4 },
              { -38972, 10, -4 },
              { -819, 10, -3 },
              { 12522, 10, -4 },
              { 25892, 10, -4 },
              { 25825, 10, -4 },
              { 20621, 10, -4 },
              { -13942, 10, -4 },
              { -24199, 10, -4 },
              { -21986, 10, -4 },
              { 32793, 10, -4 },
              { 19593, 10, -4 },
              { 32842, 10, -4 },
              { -6136, 10, -4 },
              { -10515, 10, -4 },
              { 6475, 10, -4 }
            },
            z {
              { -2194, 10, -4 },
              { 7265, 10, -4 },
              { 4558, 10, -4 },
              { 5902, 10, -4 },
              { 21093, 10, -4 },
              { -5504, 10, -4 },
              { -633, 10, -3 },
              { -20919, 10, -4 },
              { 1354, 10, -4 },
              { 3079, 10, -4 },
              { 8108, 10, -4 },
              { 9616, 10, -4 },
              { -5612, 10, -4 },
              { -4968, 10, -4 },
              { 61, 10, -4 },
              { -6478, 10, -4 },
              { 15319, 10, -4 },
              { -4208, 10, -4 },
              { -20141, 10, -4 },
              { -1868, 10, -4 },
              { -8076, 10, -4 },
              { -26013, 10, -4 },
              { -26375, 10, -4 },
              { -21626, 10, -4 },
              { -2766, 10, -4 },
              { 11931, 10, -4 },
              { 865, 10, -4 },
              { 1596, 10, -3 },
              { -14515, 10, -4 },
              { -6587, 10, -4 },
              { -10069, 10, -4 },
              { -12734, 10, -4 },
              { 22386, 10, -4 },
              { 8225, 10, -4 },
              { 21115, 10, -4 },
              { 4753, 10, -4 },
              { -3087, 10, -4 },
              { -1294, 10, -3 },
              { -22787, 10, -4 },
              { -23298, 10, -4 },
              { -25464, 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 "0252EAAD00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 263584, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 20297, 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 {
                  "10366900 7 18200872984619768065",
                  "10498660 4 17822293500388001089",
                  "10871710 139 15884078045320381228",
                  "12596602 18 15769765879538522771",
                  "12616999 72 18273207621059052820",
                  "13533116 47 18131072624013964163",
                  "15375358 24 18187642539764501121",
                  "15502722 9 18341622507821300380",
                  "15537594 2 17703221944914944671",
                  "16752209 62 17896592878655435569",
                  "18186145 218 17749671788345129181",
                  "20388580 30 17987526909767737942",
                  "20645477 70 18272090474274577599",
                  "20671657 53 18053390903229950550",
                  "21054139 6 17914883464535811692",
                  "21618674 68 18334292067440160253",
                  "22182313 1 18041290953817490283",
                  "23402539 116 17532082980856578480",
                  "23526113 38 18411694379337729161",
                  "23557571 272 17823145677681458921",
                  "23558518 356 18125162628023069057",
                  "23559900 14 18260551108494318754",
                  "23596394 208 18409737235602197158",
                  "3060560 45 18269838765267434108",
                  "312423 11 17917159294739152809",
                  "3286 77 17203317867485803491",
                  "58051976 378 18334574676504371720",
                  "59755656 215 18334861623833725308",
                  "633830 44 18262511490999078301",
                  "7364860 26 18409451358600668296",
                  "81539 233 18336550512253554220",
                  "9709674 26 18408604730019835153"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 37612, 10, -2 },
                  { 1005, 10, -2 },
                  { 284, 10, -2 },
                  { 162, 10, -2 },
                  { 542, 10, -2 },
                  { 85, 10, -2 },
                  { -27, 10, -2 },
                  { -86, 10, -2 },
                  { -395, 10, -2 },
                  { -461, 10, -2 },
                  { -61, 10, -2 },
                  { 39, 10, -2 },
                  { 81, 10, -2 },
                  { 114, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 718235, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2337, 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,
              13,
              51,
              53,
              6,
              65,
              67,
              36,
              75,
              70,
              28,
              74,
              68,
              60,
              10,
              61,
              38,
              19,
              76,
              43,
              50,
              56,
              15,
              11,
              49,
              7,
              58,
              16,
              12,
              39,
              3,
              26,
              8,
              77,
              72,
              45,
              23,
              59,
              78,
              34,
              14,
              20,
              54,
              71,
              64,
              24,
              25,
              44,
              62,
              21,
              17,
              66,
              22,
              46,
              41,
              29,
              40,
              5,
              18,
              9,
              31,
              33,
              69,
              32,
              52,
              47,
              27,
              37,
              4,
              42,
              73,
              48,
              30,
              63,
              57,
              35,
              55,
              2
            }
          }
        }
      }
    },
    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 -0.33",
          "10 0.08",
          "11 -0.14",
          "12 -0.15",
          "13 0.28",
          "14 -0.15",
          "15 0.1",
          "16 -0.15",
          "17 0.14",
          "19 0.23",
          "2 1.51",
          "21 0.36",
          "28 0.15",
          "3 -0.35",
          "31 0.15",
          "32 0.15",
          "4 -0.55",
          "5 -0.7",
          "6 -0.9",
          "7 0.27"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        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 {
          "4",
          "1 19 hydrophobe",
          "1 5 acceptor",
          "3 7 8 9 hydrophobe",
          "6 10 11 12 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}