PC-Compounds ::= {
  {
    id {
      id cid 29810427
    },
    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
      },
      element {
        s,
        f,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        3,
        3,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        14,
        16,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        26,
        27
      },
      aid2 {
        4,
        5,
        8,
        16,
        13,
        17,
        22,
        15,
        9,
        15,
        30,
        10,
        11,
        10,
        13,
        28,
        14,
        29,
        15,
        17,
        18,
        14,
        31,
        32,
        33,
        34,
        19,
        20,
        35,
        21,
        36,
        21,
        37,
        38,
        23,
        24,
        25,
        39,
        26,
        40,
        27,
        41,
        27,
        42,
        43
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { 48466, 10, -4 },
              { 17274, 10, -4 },
              { -24661, 10, -4 },
              { 43347, 10, -4 },
              { 62576, 10, -4 },
              { 237, 10, -3 },
              { 5613, 10, -4 },
              { 39167, 10, -4 },
              { 18777, 10, -4 },
              { 26202, 10, -4 },
              { 44708, 10, -4 },
              { -15243, 10, -4 },
              { 24317, 10, -4 },
              { 37283, 10, -4 },
              { -1714, 10, -4 },
              { 44609, 10, -4 },
              { -26267, 10, -4 },
              { -17096, 10, -4 },
              { -39144, 10, -4 },
              { -29974, 10, -4 },
              { -40998, 10, -4 },
              { -30608, 10, -4 },
              { -29581, 10, -4 },
              { -37628, 10, -4 },
              { -35576, 10, -4 },
              { -43624, 10, -4 },
              { -42596, 10, -4 },
              { 22388, 10, -4 },
              { 54758, 10, -4 },
              { 966, 10, -4 },
              { 41586, 10, -4 },
              { 3389, 10, -3 },
              { 47614, 10, -4 },
              { 50194, 10, -4 },
              { -8611, 10, -4 },
              { -47841, 10, -4 },
              { -31418, 10, -4 },
              { -51022, 10, -4 },
              { -24024, 10, -4 },
              { -38461, 10, -4 },
              { -34742, 10, -4 },
              { -4909, 10, -3 },
              { -47255, 10, -4 }
            },
            y {
              { -10522, 10, -4 },
              { 15596, 10, -4 },
              { -4844, 10, -4 },
              { -6278, 10, -4 },
              { -8761, 10, -4 },
              { 5869, 10, -4 },
              { 1235, 10, -3 },
              { -2757, 10, -4 },
              { 7868, 10, -4 },
              { 1665, 10, -4 },
              { -979, 10, -4 },
              { 16583, 10, -4 },
              { 9648, 10, -4 },
              { 5224, 10, -4 },
              { 11206, 10, -4 },
              { -27805, 10, -4 },
              { 8398, 10, -4 },
              { 30117, 10, -4 },
              { 13746, 10, -4 },
              { 35466, 10, -4 },
              { 27281, 10, -4 },
              { -13975, 10, -4 },
              { -12311, 10, -4 },
              { -24842, 10, -4 },
              { -21515, 10, -4 },
              { -34045, 10, -4 },
              { -32383, 10, -4 },
              { -2, 10, -4 },
              { -4408, 10, -4 },
              { 1679, 10, -3 },
              { 6597, 10, -4 },
              { -29216, 10, -4 },
              { -31163, 10, -4 },
              { -33279, 10, -4 },
              { 36647, 10, -4 },
              { 7543, 10, -4 },
              { 46008, 10, -4 },
              { 31452, 10, -4 },
              { -4044, 10, -4 },
              { -26183, 10, -4 },
              { -20245, 10, -4 },
              { -42507, 10, -4 },
              { -39554, 10, -4 }
            },
            z {
              { -12248, 10, -4 },
              { 30155, 10, -4 },
              { -11745, 10, -4 },
              { -25208, 10, -4 },
              { -9122, 10, -4 },
              { -17269, 10, -4 },
              { 505, 10, -3 },
              { 326, 10, -4 },
              { 7744, 10, -4 },
              { -2304, 10, -4 },
              { 13003, 10, -4 },
              { -649, 10, -3 },
              { 20421, 10, -4 },
              { 2305, 10, -3 },
              { -6838, 10, -4 },
              { -10569, 10, -4 },
              { -8947, 10, -4 },
              { -3669, 10, -4 },
              { -8582, 10, -4 },
              { -3304, 10, -4 },
              { -5761, 10, -4 },
              { -3214, 10, -4 },
              { 10597, 10, -4 },
              { -8426, 10, -4 },
              { 19196, 10, -4 },
              { 171, 10, -4 },
              { 13983, 10, -4 },
              { -12263, 10, -4 },
              { 15297, 10, -4 },
              { 12947, 10, -4 },
              { 32926, 10, -4 },
              { -12073, 10, -4 },
              { -625, 10, -4 },
              { -18191, 10, -4 },
              { -1787, 10, -4 },
              { -10583, 10, -4 },
              { -1126, 10, -4 },
              { -5504, 10, -4 },
              { 14933, 10, -4 },
              { -19177, 10, -4 },
              { 2995, 10, -3 },
              { -3888, 10, -4 },
              { 20677, 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 "01C6DEFB00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 828033, 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 { 40617, 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 {
                  "10369192 42 13119726184658030406",
                  "10928967 22 18115306820598351699",
                  "11370993 144 17775568637047971497",
                  "11545043 162 18342457036972676574",
                  "11796584 16 18266741269397880966",
                  "11991303 11 17968656009222804157",
                  "12363563 72 18116988000099938507",
                  "12549972 3 17917131819691059504",
                  "12616971 3 16153702077599779016",
                  "12633257 1 16701750439644355223",
                  "12788726 201 17969226796695266963",
                  "13103583 49 17059795384733635706",
                  "13135754 10 18336561460067124307",
                  "13583140 156 17631718465560307676",
                  "1361 87 17843139017112828230",
                  "13757389 114 18115596915843301469",
                  "13965767 371 12390699414617567539",
                  "14114206 34 17313098687908251177",
                  "14251757 5 18264211313810206988",
                  "14844126 61 18265031670260232579",
                  "14950920 106 16702028637672145979",
                  "15361156 5 18201994434703375044",
                  "15484559 13 13271345333155122126",
                  "17909252 39 18044960088501832884",
                  "21065201 7 18339631261861068792",
                  "22440779 20 17983333453644016656",
                  "23559900 14 18341604893849605532",
                  "4015057 19 17487870398718110025",
                  "4058900 60 17617946829373543761",
                  "4073 2 18410854322790042406",
                  "44062 13 18337676308590909222",
                  "4921388 177 18261957353543127429",
                  "508706 21 18412538812578603831",
                  "5309563 4 18191026914102408907",
                  "56638632 33 17544464263802193670",
                  "574716 61 16805612464367439006",
                  "613672 6 18120076541137168187",
                  "9658208 31 18267295439926498497",
                  "9709674 26 18200578246588790317"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 52376, 10, -2 },
                  { 1225, 10, -2 },
                  { 402, 10, -2 },
                  { 215, 10, -2 },
                  { 1064, 10, -2 },
                  { 57, 10, -2 },
                  { -104, 10, -2 },
                  { 738, 10, -2 },
                  { 18, 10, -1 },
                  { -748, 10, -2 },
                  { 4, 10, -2 },
                  { 235, 10, -2 },
                  { 2, 10, -1 },
                  { 322, 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 { 1127464, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2911, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              83,
              96,
              130,
              58,
              82,
              73,
              10,
              64,
              137,
              4,
              23,
              97,
              132,
              42,
              111,
              122,
              85,
              74,
              142,
              16,
              136,
              92,
              101,
              52,
              108,
              70,
              88,
              110,
              80,
              109,
              126,
              20,
              117,
              30,
              121,
              133,
              68,
              61,
              128,
              22,
              135,
              123,
              134,
              113,
              87,
              31,
              21,
              12,
              78,
              99,
              33,
              7,
              91,
              39,
              28,
              84,
              72,
              86,
              116,
              112,
              139,
              75,
              120,
              27,
              62,
              81,
              131,
              34,
              90,
              106,
              47,
              8,
              89,
              143,
              63,
              44,
              141,
              24,
              55,
              79,
              5,
              46,
              59,
              9,
              140,
              94,
              43,
              18,
              26,
              14,
              104,
              15,
              100,
              76,
              138,
              129,
              66,
              107,
              2,
              103,
              6,
              115,
              54,
              56,
              102,
              38,
              60,
              19,
              17,
              50,
              13,
              95,
              77,
              53,
              32,
              65,
              37,
              11,
              25,
              40,
              57,
              36,
              93,
              3,
              29,
              98,
              41,
              48,
              105,
              49,
              119,
              125,
              118,
              45,
              127,
              35,
              114,
              67,
              71,
              69,
              124,
              51
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "40",
          "1 1.2",
          "10 -0.15",
          "11 -0.15",
          "12 0.09",
          "13 0.19",
          "14 -0.15",
          "15 0.54",
          "16 0.11",
          "17 0.08",
          "18 -0.15",
          "19 -0.15",
          "2 -0.19",
          "20 -0.15",
          "21 -0.15",
          "22 0.08",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.17",
          "30 0.37",
          "31 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.65",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "5 -0.65",
          "6 -0.57",
          "7 -0.55",
          "8 -0.01",
          "9 0.12"
        }
      },
      {
        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 { 6, 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 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "6 12 17 18 19 20 21 rings",
          "6 22 23 24 25 26 27 rings",
          "6 8 9 10 11 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      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
    }
  }
}