PC-Compounds ::= {
  {
    id {
      id cid 29900149
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        15,
        15,
        15
      },
      aid2 {
        5,
        6,
        14,
        27,
        13,
        14,
        9,
        14,
        16,
        8,
        10,
        8,
        11,
        13,
        17,
        18,
        19,
        20,
        12,
        21,
        12,
        22,
        23,
        15,
        24,
        25,
        26
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 9,
        bottom 14,
        below 16,
        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
        },
        conformers {
          {
            x {
              { 14728, 10, -4 },
              { 36329, 10, -4 },
              { -39871, 10, -4 },
              { 28322, 10, -4 },
              { 2253, 10, -3 },
              { 1317, 10, -4 },
              { -19995, 10, -4 },
              { -6252, 10, -4 },
              { 3278, 10, -3 },
              { -4857, 10, -4 },
              { -2617, 10, -3 },
              { -186, 10, -2 },
              { -27889, 10, -4 },
              { 2923, 10, -3 },
              { -216, 10, -2 },
              { 16308, 10, -4 },
              { -1367, 10, -4 },
              { 39357, 10, -4 },
              { 27826, 10, -4 },
              { 39034, 10, -4 },
              { 99, 10, -3 },
              { -36859, 10, -4 },
              { -23403, 10, -4 },
              { -17232, 10, -4 },
              { -13983, 10, -4 },
              { -29341, 10, -4 },
              { 40571, 10, -4 }
            },
            y {
              { 9498, 10, -4 },
              { -16929, 10, -4 },
              { -13165, 10, -4 },
              { -11793, 10, -4 },
              { 2457, 10, -4 },
              { 10218, 10, -4 },
              { -724, 10, -4 },
              { -1467, 10, -4 },
              { 12109, 10, -4 },
              { 22646, 10, -4 },
              { 11704, 10, -4 },
              { 23388, 10, -4 },
              { -12906, 10, -4 },
              { -9257, 10, -4 },
              { -25779, 10, -4 },
              { -1489, 10, -4 },
              { -11081, 10, -4 },
              { 15931, 10, -4 },
              { 2078, 10, -3 },
              { 7334, 10, -4 },
              { 31782, 10, -4 },
              { 12478, 10, -4 },
              { 33065, 10, -4 },
              { -31353, 10, -4 },
              { -23602, 10, -4 },
              { -31836, 10, -4 },
              { -24549, 10, -4 }
            },
            z {
              { 5158, 10, -4 },
              { -6287, 10, -4 },
              { 2392, 10, -4 },
              { 14322, 10, -4 },
              { -4492, 10, -4 },
              { 2945, 10, -4 },
              { -174, 10, -4 },
              { 2095, 10, -4 },
              { -10187, 10, -4 },
              { 1528, 10, -4 },
              { -1593, 10, -4 },
              { -743, 10, -4 },
              { -106, 10, -3 },
              { 2382, 10, -4 },
              { -6284, 10, -4 },
              { -12631, 10, -4 },
              { 3448, 10, -4 },
              { -2297, 10, -4 },
              { -14685, 10, -4 },
              { -17794, 10, -4 },
              { 2174, 10, -4 },
              { -3407, 10, -4 },
              { -1859, 10, -4 },
              { 2037, 10, -4 },
              { -13821, 10, -4 },
              { -1109, 10, -3 },
              { -1796, 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 "01C83D7500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 421152, 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 { 30513, 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 {
                  "10616163 171 18411705357068701342",
                  "11769659 78 18334290963659509968",
                  "12553582 1 18268427017621655807",
                  "13296908 3 18342455924401976040",
                  "14115302 16 18267021661314806772",
                  "14178342 30 18118948214509980714",
                  "15375462 189 18264213684779347115",
                  "15669948 3 18410856546781378532",
                  "16752209 62 18339066095883753771",
                  "16945 1 18194681471229177913",
                  "20281407 28 18270402805667236113",
                  "20281475 54 18342180011402612947",
                  "20291156 8 18338518650430143631",
                  "20645476 183 18044657490601686309",
                  "20645477 70 18338510971260831023",
                  "20711985 365 18410011005339026165",
                  "20871998 184 18273211976282322869",
                  "20871998 22 18267864067894840969",
                  "21296965 67 18411135883291624137",
                  "21501502 16 18408608045682171380",
                  "21634736 98 18334018298177772606",
                  "23184049 29 18411127026895123016",
                  "23463225 33 18410857667878619031",
                  "23552423 10 18187365424026757896",
                  "23557571 272 18343575244614145984",
                  "23559900 14 18127403459397011154",
                  "23598291 2 18041573429368691084",
                  "23598294 1 18412553093402450033",
                  "2748010 2 18339907320984492721",
                  "3082319 5 18187370921679706020",
                  "34934 24 18196366133622636509",
                  "58051976 100 18187929409056540325",
                  "603831 33 18261675973398348332",
                  "7364860 26 17767124581078572337",
                  "74978 22 18337108939279644540",
                  "81228 2 18335415794536669393",
                  "9939556 21 18187930513021670124"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 28522, 10, -2 },
                  { 635, 10, -2 },
                  { 265, 10, -2 },
                  { 87, 10, -2 },
                  { 224, 10, -2 },
                  { 5, 10, -2 },
                  { -6, 10, -2 },
                  { 301, 10, -2 },
                  { 58, 10, -2 },
                  { -132, 10, -2 },
                  { 26, 10, -2 },
                  { 59, 10, -2 },
                  { 13, 10, -2 },
                  { -53, 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 { 589119, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1643, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              68,
              95,
              13,
              85,
              101,
              100,
              109,
              48,
              99,
              17,
              33,
              46,
              105,
              74,
              14,
              56,
              7,
              88,
              104,
              32,
              73,
              86,
              98,
              43,
              47,
              78,
              92,
              15,
              40,
              108,
              103,
              72,
              107,
              38,
              2,
              50,
              110,
              27,
              30,
              60,
              94,
              75,
              81,
              67,
              106,
              84,
              87,
              3,
              53,
              111,
              91,
              18,
              102,
              22,
              25,
              65,
              8,
              16,
              62,
              20,
              80,
              51,
              36,
              69,
              71,
              83,
              24,
              6,
              52,
              37,
              45,
              5,
              93,
              49,
              41,
              35,
              28,
              9,
              77,
              26,
              11,
              57,
              10,
              4,
              34,
              39,
              58,
              19,
              31,
              55,
              54,
              66,
              64,
              44,
              21,
              42,
              90,
              29,
              79,
              12,
              63,
              61,
              89,
              82,
              59,
              97,
              76,
              23,
              70,
              96
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "19",
          "1 -0.36",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 0.42",
          "14 0.66",
          "15 0.06",
          "17 0.15",
          "2 -0.65",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "27 0.5",
          "3 -0.57",
          "4 -0.57",
          "5 0.34",
          "6 0.08",
          "7 0.09",
          "8 -0.15"
        }
      },
      {
        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 { 4, 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 {
          "6",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 2 4 14 anion",
          "6 6 7 8 10 11 12 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      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
    }
  }
}