PC-Compounds ::= {
  {
    id {
      id cid 68636662
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22
      },
      aid2 {
        10,
        11,
        15,
        7,
        10,
        11,
        10,
        14,
        15,
        7,
        8,
        23,
        24,
        25,
        26,
        9,
        27,
        28,
        13,
        29,
        30,
        12,
        15,
        31,
        32,
        17,
        33,
        34,
        16,
        35,
        36,
        18,
        19,
        37,
        38,
        39,
        20,
        40,
        21,
        41,
        22,
        42,
        22,
        43,
        44
      },
      order {
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        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,
          44
        },
        conformers {
          {
            x {
              { 1638, 10, -4 },
              { 15633, 10, -4 },
              { -23541, 10, -4 },
              { 8674, 10, -4 },
              { -11481, 10, -4 },
              { 31874, 10, -4 },
              { 20847, 10, -4 },
              { 44554, 10, -4 },
              { 55175, 10, -4 },
              { -312, 10, -4 },
              { 7144, 10, -4 },
              { -6176, 10, -4 },
              { 67964, 10, -4 },
              { -20265, 10, -4 },
              { -14482, 10, -4 },
              { -31835, 10, -4 },
              { 78271, 10, -4 },
              { -30685, 10, -4 },
              { -43736, 10, -4 },
              { -41437, 10, -4 },
              { -54487, 10, -4 },
              { -53337, 10, -4 },
              { 34326, 10, -4 },
              { 28199, 10, -4 },
              { 18479, 10, -4 },
              { 24466, 10, -4 },
              { 48566, 10, -4 },
              { 42068, 10, -4 },
              { 577, 10, -2 },
              { 50986, 10, -4 },
              { -4449, 10, -4 },
              { -12076, 10, -4 },
              { 72468, 10, -4 },
              { 65431, 10, -4 },
              { -24043, 10, -4 },
              { -14642, 10, -4 },
              { 74227, 10, -4 },
              { 81322, 10, -4 },
              { 87181, 10, -4 },
              { -21522, 10, -4 },
              { -4484, 10, -3 },
              { -40549, 10, -4 },
              { -63761, 10, -4 },
              { -61712, 10, -4 }
            },
            y {
              { -12938, 10, -4 },
              { 29709, 10, -4 },
              { 24196, 10, -4 },
              { 8142, 10, -4 },
              { 5303, 10, -4 },
              { 796, 10, -4 },
              { 2199, 10, -4 },
              { -5671, 10, -4 },
              { -7474, 10, -4 },
              { -734, 10, -4 },
              { 21978, 10, -4 },
              { 27272, 10, -4 },
              { -14177, 10, -4 },
              { -358, 10, -3 },
              { 18934, 10, -4 },
              { -8405, 10, -4 },
              { -16636, 10, -4 },
              { -20156, 10, -4 },
              { -1135, 10, -4 },
              { -24638, 10, -4 },
              { -5616, 10, -4 },
              { -17368, 10, -4 },
              { 10677, 10, -4 },
              { -5202, 10, -4 },
              { -764, 10, -3 },
              { 8379, 10, -4 },
              { 548, 10, -4 },
              { -15434, 10, -4 },
              { 2305, 10, -4 },
              { -13509, 10, -4 },
              { 36905, 10, -4 },
              { 29061, 10, -4 },
              { -7948, 10, -4 },
              { -23777, 10, -4 },
              { 1703, 10, -4 },
              { -12148, 10, -4 },
              { -23181, 10, -4 },
              { -7219, 10, -4 },
              { -21415, 10, -4 },
              { -25985, 10, -4 },
              { 799, 10, -3 },
              { -33798, 10, -4 },
              { 33, 10, -4 },
              { -20861, 10, -4 }
            },
            z {
              { -841, 10, -4 },
              { 11356, 10, -4 },
              { -13096, 10, -4 },
              { 5849, 10, -4 },
              { -6657, 10, -4 },
              { 851, 10, -4 },
              { 113, 10, -2 },
              { 6529, 10, -4 },
              { -4346, 10, -4 },
              { -471, 10, -4 },
              { 6872, 10, -4 },
              { 2619, 10, -4 },
              { 72, 10, -3 },
              { -14216, 10, -4 },
              { -6601, 10, -4 },
              { -5954, 10, -4 },
              { -10191, 10, -4 },
              { 1473, 10, -4 },
              { -5706, 10, -4 },
              { 9147, 10, -4 },
              { 1968, 10, -4 },
              { 9394, 10, -4 },
              { -3241, 10, -4 },
              { -7569, 10, -4 },
              { 15523, 10, -4 },
              { 19605, 10, -4 },
              { 14619, 10, -4 },
              { 10859, 10, -4 },
              { -8628, 10, -4 },
              { -12496, 10, -4 },
              { -2329, 10, -4 },
              { 11681, 10, -4 },
              { 8539, 10, -4 },
              { 5376, 10, -4 },
              { -23064, 10, -4 },
              { -18131, 10, -4 },
              { -17977, 10, -4 },
              { -14862, 10, -4 },
              { -6003, 10, -4 },
              { 1338, 10, -4 },
              { -11491, 10, -4 },
              { 14915, 10, -4 },
              { 2146, 10, -4 },
              { 15362, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "04174FF600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 342613, 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 { 40596, 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 {
                  "12011746 2 18337096913840337733",
                  "12166972 35 18040439893621874180",
                  "12553582 1 18337934766748235859",
                  "12760667 363 18343018886955631646",
                  "12788726 201 18260823748565209162",
                  "13257819 101 11383844718314733771",
                  "13288520 33 18409167701263567583",
                  "13540713 4 18267562736831465200",
                  "13673619 4 18335142020061325499",
                  "13941219 33 16056599820842544158",
                  "14251740 79 17967536761661542850",
                  "14251757 5 18040719203292210474",
                  "14251764 30 18410294752285468754",
                  "14341114 176 18265054811738825547",
                  "14420673 8 18409172134160953787",
                  "15061688 2 9943537309783694073",
                  "15527383 91 18340770446381157465",
                  "17980427 23 11671768395289035514",
                  "1813 80 17988657310568276092",
                  "19141452 34 17489581307329433446",
                  "21041028 32 18202564003438743713",
                  "21150785 3 17530689810458488950",
                  "21267235 1 18333455361093526371",
                  "21682296 61 18202001031793766198",
                  "22182313 1 18194654129541672856",
                  "22950370 63 18337112366336161299",
                  "2297311 6 18408605850995990334",
                  "23557571 272 18270683065453064812",
                  "23559900 14 18187920746102469829",
                  "2748010 2 18122872517270018605",
                  "2838139 119 10231750072359343490",
                  "3004659 81 18186519921682294250",
                  "329604 57 18408888434638479966",
                  "335352 9 18409162195938433757",
                  "4107672 100 17676202429929941047",
                  "437815 12 18272651250974261227",
                  "497634 4 17822290137581778134",
                  "5104073 3 18272359842540165936",
                  "5207 217 14129063629470985090",
                  "59755656 215 18411137996532331950",
                  "636775 8 18340498794596773934",
                  "8863177 126 18189902109074409107"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 42518, 10, -2 },
                  { 1515, 10, -2 },
                  { 293, 10, -2 },
                  { 114, 10, -2 },
                  { 2576, 10, -2 },
                  { 18, 10, -1 },
                  { -8, 10, -2 },
                  { -1439, 10, -2 },
                  { -146, 10, -2 },
                  { -115, 10, -2 },
                  { 49, 10, -2 },
                  { -16, 10, -2 },
                  { 12, 10, -2 },
                  { 195, 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 { 874753, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2422, 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,
              54,
              29,
              84,
              139,
              145,
              144,
              131,
              148,
              48,
              102,
              122,
              134,
              41,
              65,
              106,
              70,
              143,
              125,
              81,
              61,
              22,
              64,
              85,
              132,
              126,
              120,
              23,
              92,
              99,
              63,
              108,
              147,
              100,
              124,
              30,
              130,
              31,
              37,
              140,
              9,
              77,
              45,
              121,
              80,
              8,
              117,
              103,
              123,
              90,
              86,
              138,
              20,
              146,
              116,
              114,
              128,
              109,
              53,
              57,
              97,
              137,
              110,
              60,
              21,
              5,
              66,
              133,
              111,
              129,
              136,
              26,
              75,
              43,
              52,
              73,
              83,
              68,
              115,
              96,
              82,
              2,
              71,
              39,
              40,
              28,
              33,
              50,
              104,
              18,
              107,
              51,
              142,
              15,
              101,
              49,
              6,
              34,
              76,
              113,
              13,
              87,
              141,
              105,
              74,
              119,
              112,
              32,
              27,
              94,
              47,
              7,
              89,
              88,
              62,
              19,
              67,
              3,
              25,
              72,
              69,
              24,
              91,
              36,
              4,
              38,
              16,
              135,
              58,
              35,
              55,
              17,
              118,
              42,
              12,
              46,
              56,
              95,
              93,
              10,
              14,
              79,
              127,
              44,
              59,
              78,
              98,
              11
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "22",
          "1 -0.57",
          "10 0.69",
          "11 0.57",
          "12 0.12",
          "14 0.44",
          "15 0.57",
          "16 -0.14",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "3 -0.57",
          "4 -0.42",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "5 -0.42",
          "7 0.3"
        }
      },
      {
        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 { 76, 10, -1 }
      },
      {
        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 1 acceptor",
          "1 12 anion",
          "1 17 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "4 6 8 9 13 hydrophobe",
          "6 16 18 19 20 21 22 rings",
          "6 4 5 10 11 12 15 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      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 3
    }
  }
}