PC-Compounds ::= {
  {
    id {
      id cid 197771
    },
    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,
        45,
        46,
        47,
        48,
        49
      },
      element {
        o,
        o,
        n,
        n,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        17,
        17,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25
      },
      aid2 {
        16,
        24,
        16,
        6,
        9,
        13,
        11,
        19,
        39,
        6,
        8,
        11,
        16,
        10,
        26,
        8,
        9,
        12,
        27,
        28,
        29,
        30,
        31,
        12,
        17,
        14,
        32,
        15,
        33,
        34,
        15,
        18,
        35,
        36,
        20,
        37,
        38,
        19,
        21,
        22,
        40,
        41,
        42,
        23,
        43,
        25,
        44,
        25,
        45,
        46,
        47,
        48,
        49
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 11,
        bottom 8,
        below 16,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 3,
        top 5,
        bottom 10,
        below 26,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 8,
        top 12,
        bottom 9,
        below 27,
        parity counterclockwise,
        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,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49
        },
        conformers {
          {
            x {
              { -2515, 10, -4 },
              { 19497, 10, -4 },
              { 22182, 10, -4 },
              { -14668, 10, -4 },
              { 9125, 10, -4 },
              { 1434, 10, -3 },
              { 35004, 10, -4 },
              { 21368, 10, -4 },
              { 35749, 10, -4 },
              { 19749, 10, -4 },
              { -4934, 10, -4 },
              { 31654, 10, -4 },
              { 13059, 10, -4 },
              { -10266, 10, -4 },
              { -2805, 10, -4 },
              { 9605, 10, -4 },
              { 1273, 10, -3 },
              { -24136, 10, -4 },
              { -26544, 10, -4 },
              { 16548, 10, -4 },
              { -34884, 10, -4 },
              { -39186, 10, -4 },
              { -47552, 10, -4 },
              { -3471, 10, -4 },
              { -49651, 10, -4 },
              { 6478, 10, -4 },
              { 44394, 10, -4 },
              { 19275, 10, -4 },
              { 24284, 10, -4 },
              { 37029, 10, -4 },
              { 44033, 10, -4 },
              { 37473, 10, -4 },
              { 15625, 10, -4 },
              { 14659, 10, -4 },
              { -4563, 10, -4 },
              { -821, 10, -3 },
              { 15415, 10, -4 },
              { 1861, 10, -4 },
              { -13492, 10, -4 },
              { 11579, 10, -4 },
              { 27351, 10, -4 },
              { 13526, 10, -4 },
              { -33418, 10, -4 },
              { -40844, 10, -4 },
              { -55836, 10, -4 },
              { -1692, 10, -4 },
              { 3648, 10, -4 },
              { -13599, 10, -4 },
              { -5957, 10, -3 }
            },
            y {
              { 26849, 10, -4 },
              { 25798, 10, -4 },
              { -4634, 10, -4 },
              { 1605, 10, -4 },
              { 6706, 10, -4 },
              { -4436, 10, -4 },
              { 2, 10, -2 },
              { 7073, 10, -4 },
              { 1393, 10, -4 },
              { -16537, 10, -4 },
              { 2887, 10, -4 },
              { -14246, 10, -4 },
              { 3296, 10, -4 },
              { 428, 10, -4 },
              { 57, 10, -4 },
              { 20841, 10, -4 },
              { -29756, 10, -4 },
              { -2452, 10, -4 },
              { -1635, 10, -4 },
              { -38746, 10, -4 },
              { -5783, 10, -4 },
              { -3923, 10, -4 },
              { -809, 10, -3 },
              { 40265, 10, -4 },
              { -7161, 10, -4 },
              { -11164, 10, -4 },
              { 3282, 10, -4 },
              { 16, 10, -2 },
              { 17241, 10, -4 },
              { 11819, 10, -4 },
              { -4769, 10, -4 },
              { -21245, 10, -4 },
              { 776, 10, -4 },
              { 14044, 10, -4 },
              { -9986, 10, -4 },
              { 7081, 10, -4 },
              { -34833, 10, -4 },
              { -28413, 10, -4 },
              { 292, 10, -3 },
              { -48454, 10, -4 },
              { -40527, 10, -4 },
              { -34394, 10, -4 },
              { -6555, 10, -4 },
              { -3234, 10, -4 },
              { -10639, 10, -4 },
              { 40485, 10, -4 },
              { 46718, 10, -4 },
              { 4388, 10, -3 },
              { -8994, 10, -4 }
            },
            z {
              { 3603, 10, -4 },
              { -3331, 10, -4 },
              { -14308, 10, -4 },
              { 15047, 10, -4 },
              { 7548, 10, -4 },
              { -2047, 10, -4 },
              { 922, 10, -3 },
              { 17292, 10, -4 },
              { -8268, 10, -4 },
              { 5654, 10, -4 },
              { 5678, 10, -4 },
              { 11348, 10, -4 },
              { -23213, 10, -4 },
              { -7197, 10, -4 },
              { -21241, 10, -4 },
              { 1893, 10, -4 },
              { 6336, 10, -4 },
              { -4958, 10, -4 },
              { 8834, 10, -4 },
              { -5266, 10, -4 },
              { -13471, 10, -4 },
              { 14403, 10, -4 },
              { -8001, 10, -4 },
              { -1287, 10, -4 },
              { 5731, 10, -4 },
              { -5471, 10, -4 },
              { 1387, 10, -3 },
              { 26581, 10, -4 },
              { 20214, 10, -4 },
              { -11224, 10, -4 },
              { -11906, 10, -4 },
              { 17141, 10, -4 },
              { -3357, 10, -3 },
              { -22347, 10, -4 },
              { -25359, 10, -4 },
              { -27726, 10, -4 },
              { 1569, 10, -3 },
              { 6744, 10, -4 },
              { 25001, 10, -4 },
              { -4301, 10, -4 },
              { -5583, 10, -4 },
              { -1485, 10, -3 },
              { -24208, 10, -4 },
              { 25105, 10, -4 },
              { -14558, 10, -4 },
              { -12081, 10, -4 },
              { 3946, 10, -4 },
              { 676, 10, -4 },
              { 9781, 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 "0003048B00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2246821, 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 { 45892, 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 {
                  "10064457 181 18339359789563016931",
                  "10863032 1 17979908312015293360",
                  "1100329 8 18194114355726971064",
                  "11578080 2 18195245516526042452",
                  "12236239 1 17775002435577369121",
                  "12553582 1 18410860940749362595",
                  "12930653 34 18124577705654595778",
                  "13134695 92 18260256469253104293",
                  "13140716 1 18268142252504720514",
                  "13149001 5 17835553743868714548",
                  "13544653 18 18188203200221006170",
                  "13583140 156 18129362857399243709",
                  "13911987 19 18117016548731744180",
                  "13965767 371 17559410054175059785",
                  "14223421 5 18125713496528411258",
                  "14863182 85 18410300194172783910",
                  "15422964 175 18266171742952620219",
                  "15664445 248 18341631303503119636",
                  "16945 1 18408887330214751858",
                  "1813 80 18272657843680794108",
                  "19078846 21 18340497672913600297",
                  "20691752 17 18201453466455293358",
                  "20775530 9 17755298968260269771",
                  "21421861 104 18193567670192318139",
                  "21731516 1 18341897333571295835",
                  "2255824 54 18340207513233058865",
                  "23419403 2 17606366983278113332",
                  "23559900 14 18261667078178251715",
                  "3060560 45 18336548329977612262",
                  "4340502 62 18196930200135653755",
                  "463206 1 18335133202947953179",
                  "474 4 18125996311334679217",
                  "495365 180 18189323736077530381",
                  "5262128 65 16950859011153577719",
                  "5845 1 16735809814222735430",
                  "6443956 14 18262796242661477763",
                  "81228 2 18046060458712027345",
                  "8272917 22 18411699898402242115",
                  "9981440 41 13121141414893992990"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 49279, 10, -2 },
                  { 69, 10, -1 },
                  { 32, 10, -1 },
                  { 175, 10, -2 },
                  { 791, 10, -2 },
                  { 81, 10, -2 },
                  { 57, 10, -2 },
                  { -289, 10, -2 },
                  { -88, 10, -2 },
                  { -204, 10, -2 },
                  { -1, 10, -2 },
                  { -1, 10, -1 },
                  { -6, 10, -2 },
                  { -17, 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 { 10937, 10, -1 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2653, 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 "2010.07.16"
            },
            value ivec {
              1,
              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 {
          "28",
          "1 -0.43",
          "10 -0.28",
          "11 -0.33",
          "12 -0.29",
          "13 0.27",
          "14 -0.18",
          "15 0.18",
          "16 0.66",
          "17 0.14",
          "19 -0.15",
          "2 -0.57",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.28",
          "25 -0.15",
          "3 -0.81",
          "32 0.15",
          "39 0.27",
          "4 0.03",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "49 0.15",
          "5 0.24",
          "6 0.41",
          "7 0.14",
          "9 0.27"
        }
      },
      {
        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 { 38, 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 {
          "9",
          "1 2 acceptor",
          "1 20 hydrophobe",
          "1 3 cation",
          "1 4 cation",
          "1 4 donor",
          "5 4 11 14 18 19 rings",
          "6 18 19 21 22 23 25 rings",
          "7 3 5 6 11 13 14 15 rings",
          "8 3 5 6 7 8 9 10 12 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}