PC-Compounds ::= {
  {
    id {
      id cid 60353353
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21
      },
      aid2 {
        7,
        9,
        10,
        18,
        21,
        6,
        8,
        10,
        6,
        7,
        22,
        23,
        24,
        25,
        11,
        26,
        9,
        14,
        15,
        12,
        27,
        28,
        29,
        13,
        30,
        31,
        18,
        32,
        33,
        16,
        34,
        17,
        35,
        17,
        36,
        37,
        19,
        20,
        38,
        21,
        39,
        40
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 1,
        top 5,
        bottom 11,
        below 26,
        parity any,
        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
        },
        conformers {
          {
            x {
              { 33347, 10, -4 },
              { -1596, 10, -4 },
              { -43065, 10, -4 },
              { 8701, 10, -4 },
              { 6193, 10, -4 },
              { 7155, 10, -4 },
              { 16752, 10, -4 },
              { 22204, 10, -4 },
              { 33342, 10, -4 },
              { -232, 10, -3 },
              { 16792, 10, -4 },
              { -15985, 10, -4 },
              { -26813, 10, -4 },
              { 24552, 10, -4 },
              { 46199, 10, -4 },
              { 3733, 10, -3 },
              { 48174, 10, -4 },
              { -40754, 10, -4 },
              { -52117, 10, -4 },
              { -62047, 10, -4 },
              { -56044, 10, -4 },
              { 6906, 10, -4 },
              { -3685, 10, -4 },
              { 15386, 10, -4 },
              { -1825, 10, -4 },
              { 14545, 10, -4 },
              { 19106, 10, -4 },
              { 24087, 10, -4 },
              { 6952, 10, -4 },
              { -17672, 10, -4 },
              { -16569, 10, -4 },
              { -26305, 10, -4 },
              { -25257, 10, -4 },
              { 16618, 10, -4 },
              { 54941, 10, -4 },
              { 38781, 10, -4 },
              { 58159, 10, -4 },
              { -53139, 10, -4 },
              { -72296, 10, -4 },
              { -59459, 10, -4 }
            },
            y {
              { -20375, 10, -4 },
              { 18313, 10, -4 },
              { -7061, 10, -4 },
              { 2064, 10, -4 },
              { -22671, 10, -4 },
              { -946, 10, -3 },
              { -24369, 10, -4 },
              { 6362, 10, -4 },
              { -2358, 10, -4 },
              { 8613, 10, -4 },
              { -38706, 10, -4 },
              { 3033, 10, -4 },
              { 11104, 10, -4 },
              { 20216, 10, -4 },
              { 3078, 10, -4 },
              { 25359, 10, -4 },
              { 16783, 10, -4 },
              { 5986, 10, -4 },
              { 11859, 10, -4 },
              { 1775, 10, -4 },
              { -9543, 10, -4 },
              { -30844, 10, -4 },
              { -23757, 10, -4 },
              { -9539, 10, -4 },
              { -8256, 10, -4 },
              { -17752, 10, -4 },
              { -45967, 10, -4 },
              { -39958, 10, -4 },
              { -41287, 10, -4 },
              { 3494, 10, -4 },
              { -7365, 10, -4 },
              { 21614, 10, -4 },
              { 10973, 10, -4 },
              { 2753, 10, -3 },
              { -3383, 10, -4 },
              { 3608, 10, -3 },
              { 20706, 10, -4 },
              { 22121, 10, -4 },
              { 2644, 10, -4 },
              { -19623, 10, -4 }
            },
            z {
              { 195, 10, -3 },
              { -8332, 10, -4 },
              { -4822, 10, -4 },
              { 5107, 10, -4 },
              { 648, 10, -3 },
              { 14094, 10, -4 },
              { -4467, 10, -4 },
              { 2127, 10, -4 },
              { 1298, 10, -4 },
              { -733, 10, -4 },
              { -9735, 10, -4 },
              { 2498, 10, -4 },
              { -4492, 10, -4 },
              { 631, 10, -4 },
              { -84, 10, -3 },
              { -1603, 10, -4 },
              { -231, 10, -3 },
              { -1799, 10, -4 },
              { 3259, 10, -4 },
              { 3351, 10, -4 },
              { -1661, 10, -4 },
              { 13783, 10, -4 },
              { 1887, 10, -4 },
              { 21348, 10, -4 },
              { 20221, 10, -4 },
              { -12925, 10, -4 },
              { -1859, 10, -4 },
              { -17816, 10, -4 },
              { -13808, 10, -4 },
              { 13306, 10, -4 },
              { -771, 10, -4 },
              { -1364, 10, -4 },
              { -15357, 10, -4 },
              { 1925, 10, -4 },
              { -1541, 10, -4 },
              { -2555, 10, -4 },
              { -3976, 10, -4 },
              { 6486, 10, -4 },
              { 6655, 10, -4 },
              { -351, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0398EB4900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 620464, 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 { 25377, 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 {
                  "10411042 1 17834114148220472034",
                  "10595046 47 18341612637970831249",
                  "10693767 8 17987807294060711118",
                  "11421498 54 17917717872484406713",
                  "11545043 162 13470399020299281693",
                  "11961588 58 17677638461252265014",
                  "12107183 9 17623580744165182089",
                  "12166972 35 11386367045650138999",
                  "12236239 1 18131071541318643641",
                  "12592029 89 18341613702779660306",
                  "12596602 18 16988840614149015747",
                  "12730499 353 18409738382221347506",
                  "12788726 201 17059785421015553897",
                  "13009979 54 17343225117267307706",
                  "13167823 11 18342455924723729429",
                  "13533116 47 18201996591783804795",
                  "13836976 161 18408044030856162972",
                  "13911882 115 18334870441269877723",
                  "13955234 65 18412823564646646362",
                  "14528608 73 18410855490441119133",
                  "14790565 3 18267305524124444580",
                  "14863182 85 18334584542070300094",
                  "15196674 1 18408884023512030955",
                  "15250474 111 18201705268078488855",
                  "17349148 13 12973885884159549237",
                  "17834072 33 18413107269038365769",
                  "17844677 252 18339085870040181401",
                  "1813 80 17240492360343132829",
                  "20028762 73 18343579621154873494",
                  "20645477 70 18408885105337244474",
                  "21033648 29 13263223575884246853",
                  "21054139 6 18271516615320580415",
                  "21197605 99 18264213693496531979",
                  "21344244 181 17845953883012610054",
                  "21344244 246 18199762366866292174",
                  "21521721 280 18199754802505308416",
                  "21623969 137 18261968426654567219",
                  "22182313 1 18118149028265077738",
                  "23557571 272 16009022827157979375",
                  "23559900 14 18197489624189911195",
                  "239999 70 18335983064857873211",
                  "3060560 45 18411703184326374444",
                  "335352 9 18408606985721691084",
                  "33824 294 18408321081958445304",
                  "38695281 34 18343021116165244127",
                  "4073 2 18041285447838248083",
                  "42630746 31 18411699881095642358",
                  "4340502 62 18272364304726329536",
                  "465052 167 17894909620647522840",
                  "474229 33 18335419118434674081",
                  "495365 180 18271519901266000048",
                  "5104073 3 18334013853039771721",
                  "59755656 215 18334017176890426740",
                  "6025842 7 18412825767785514278",
                  "8272917 22 18341335504688741460",
                  "9709674 26 18335707092229985003"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 4193, 10, -1 },
                  { 1226, 10, -2 },
                  { 322, 10, -2 },
                  { 86, 10, -2 },
                  { 1886, 10, -2 },
                  { 249, 10, -2 },
                  { 9, 10, -2 },
                  { -338, 10, -2 },
                  { -33, 10, -2 },
                  { -408, 10, -2 },
                  { -77, 10, -2 },
                  { -9, 10, -2 },
                  { 28, 10, -2 },
                  { -4, 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 { 875584, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2372, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              172,
              125,
              161,
              46,
              21,
              152,
              119,
              63,
              55,
              48,
              57,
              45,
              90,
              166,
              38,
              35,
              137,
              59,
              72,
              75,
              91,
              102,
              155,
              170,
              30,
              132,
              39,
              13,
              92,
              66,
              158,
              129,
              130,
              145,
              2,
              134,
              26,
              20,
              123,
              83,
              70,
              60,
              167,
              49,
              69,
              143,
              25,
              118,
              41,
              68,
              34,
              142,
              71,
              147,
              78,
              47,
              17,
              11,
              62,
              67,
              149,
              95,
              7,
              65,
              33,
              98,
              162,
              154,
              169,
              8,
              61,
              122,
              27,
              42,
              9,
              87,
              109,
              93,
              174,
              124,
              10,
              100,
              111,
              4,
              54,
              128,
              64,
              6,
              138,
              18,
              15,
              14,
              52,
              24,
              58,
              173,
              127,
              81,
              5,
              84,
              107,
              12,
              153,
              79,
              96,
              156,
              3,
              94,
              28,
              141,
              99,
              163,
              51,
              105,
              165,
              144,
              135,
              101,
              32,
              74,
              23,
              76,
              29,
              117,
              88,
              40,
              146,
              50,
              22,
              115,
              108,
              131,
              77,
              168,
              16,
              31,
              121,
              106,
              110,
              151,
              56,
              53,
              73,
              133,
              112,
              37,
              82,
              139,
              150,
              113,
              148,
              171,
              19,
              114,
              104,
              36,
              136,
              89,
              140,
              44,
              126,
              120,
              85,
              80,
              103,
              43,
              160,
              116,
              97,
              86,
              157,
              164,
              159
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "26",
          "1 -0.33",
          "10 0.57",
          "12 0.06",
          "13 0.18",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.04",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.01",
          "3 -0.28",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.48",
          "40 0.15",
          "6 0.3",
          "7 0.23",
          "8 0.12",
          "9 0.1"
        }
      },
      {
        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 { 5, 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 {
          "5",
          "1 2 acceptor",
          "1 3 acceptor",
          "5 3 18 19 20 21 rings",
          "6 8 9 14 15 16 17 rings",
          "7 1 4 5 6 7 8 9 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}