PC-Compounds ::= {
  {
    id {
      id cid 24792602
    },
    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,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63
      },
      element {
        br,
        o,
        o,
        o,
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        14,
        14,
        14,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        29,
        29,
        30,
        30,
        32,
        32,
        33,
        33,
        34,
        35,
        35,
        35
      },
      aid2 {
        31,
        13,
        15,
        16,
        17,
        9,
        12,
        17,
        13,
        15,
        19,
        16,
        17,
        21,
        10,
        14,
        16,
        11,
        13,
        36,
        12,
        15,
        37,
        18,
        38,
        20,
        39,
        40,
        22,
        23,
        24,
        25,
        26,
        41,
        42,
        43,
        29,
        30,
        27,
        44,
        28,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        31,
        55,
        31,
        56,
        32,
        57,
        33,
        58,
        34,
        59,
        34,
        60,
        35,
        61,
        62,
        63
      },
      order {
        single,
        double,
        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,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 9,
        above 6,
        top 10,
        bottom 14,
        below 16,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 10,
        above 9,
        top 13,
        bottom 11,
        below 36,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 10,
        top 15,
        bottom 12,
        below 37,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 12,
        above 6,
        top 11,
        bottom 18,
        below 38,
        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,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60,
          61,
          62,
          63
        },
        conformers {
          {
            x {
              { 35868, 10, -4 },
              { 4299, 10, -4 },
              { 41679, 10, -4 },
              { -21299, 10, -4 },
              { -12959, 10, -4 },
              { -1604, 10, -4 },
              { 24719, 10, -4 },
              { -21765, 10, -4 },
              { -4422, 10, -4 },
              { 8788, 10, -4 },
              { 19541, 10, -4 },
              { 12291, 10, -4 },
              { 11823, 10, -4 },
              { -8684, 10, -4 },
              { 30296, 10, -4 },
              { -16761, 10, -4 },
              { -12426, 10, -4 },
              { 18046, 10, -4 },
              { 31833, 10, -4 },
              { -14629, 10, -4 },
              { -34215, 10, -4 },
              { 27976, 10, -4 },
              { 13428, 10, -4 },
              { 44649, 10, -4 },
              { 22851, 10, -4 },
              { 35431, 10, -4 },
              { 33287, 10, -4 },
              { 18738, 10, -4 },
              { -44846, 10, -4 },
              { -3573, 10, -3 },
              { 28667, 10, -4 },
              { -56991, 10, -4 },
              { -47875, 10, -4 },
              { -58507, 10, -4 },
              { -715, 10, -2 },
              { 10379, 10, -4 },
              { 23564, 10, -4 },
              { 12216, 10, -4 },
              { -135, 10, -4 },
              { -16124, 10, -4 },
              { -24693, 10, -4 },
              { -15636, 10, -4 },
              { -8422, 10, -4 },
              { 3167, 10, -3 },
              { 6024, 10, -4 },
              { 49633, 10, -4 },
              { 42447, 10, -4 },
              { 51962, 10, -4 },
              { 28342, 10, -4 },
              { 20284, 10, -4 },
              { 13931, 10, -4 },
              { 40825, 10, -4 },
              { 41799, 10, -4 },
              { 2641, 10, -3 },
              { 41026, 10, -4 },
              { 15101, 10, -4 },
              { -44138, 10, -4 },
              { -27615, 10, -4 },
              { -65231, 10, -4 },
              { -4892, 10, -3 },
              { -76595, 10, -4 },
              { -70002, 10, -4 },
              { -78033, 10, -4 }
            },
            y {
              { -52093, 10, -4 },
              { 23715, 10, -4 },
              { 7646, 10, -4 },
              { 24187, 10, -4 },
              { -18256, 10, -4 },
              { 1984, 10, -4 },
              { 15532, 10, -4 },
              { 1707, 10, -4 },
              { 15966, 10, -4 },
              { 21494, 10, -4 },
              { 125, 10, -2 },
              { -838, 10, -4 },
              { 20346, 10, -4 },
              { 22422, 10, -4 },
              { 11636, 10, -4 },
              { 14709, 10, -4 },
              { -6345, 10, -4 },
              { -13364, 10, -4 },
              { 14425, 10, -4 },
              { 36151, 10, -4 },
              { -2808, 10, -4 },
              { -20543, 10, -4 },
              { -17729, 10, -4 },
              { 2281, 10, -3 },
              { 19573, 10, -4 },
              { -262, 10, -4 },
              { -32088, 10, -4 },
              { -29274, 10, -4 },
              { 6113, 10, -4 },
              { -16129, 10, -4 },
              { -36454, 10, -4 },
              { 1712, 10, -4 },
              { -20529, 10, -4 },
              { -11609, 10, -4 },
              { -16308, 10, -4 },
              { 3201, 10, -3 },
              { 17285, 10, -4 },
              { -2067, 10, -4 },
              { 232, 10, -2 },
              { 16235, 10, -4 },
              { 35615, 10, -4 },
              { 4132, 10, -3 },
              { 42448, 10, -4 },
              { -17219, 10, -4 },
              { -12181, 10, -4 },
              { 2309, 10, -3 },
              { 33158, 10, -4 },
              { 189, 10, -2 },
              { 18935, 10, -4 },
              { 30179, 10, -4 },
              { 13404, 10, -4 },
              { -1339, 10, -4 },
              { -4567, 10, -4 },
              { -6415, 10, -4 },
              { -3756, 10, -3 },
              { -32486, 10, -4 },
              { 16466, 10, -4 },
              { -23305, 10, -4 },
              { 8733, 10, -4 },
              { -30916, 10, -4 },
              { -8272, 10, -4 },
              { -24512, 10, -4 },
              { -19795, 10, -4 }
            },
            z {
              { 7854, 10, -4 },
              { 16373, 10, -4 },
              { -5591, 10, -4 },
              { 2762, 10, -4 },
              { -14218, 10, -4 },
              { -14131, 10, -4 },
              { 8465, 10, -4 },
              { -4798, 10, -4 },
              { -12374, 10, -4 },
              { -7428, 10, -4 },
              { -14118, 10, -4 },
              { -17675, 10, -4 },
              { 735, 10, -3 },
              { -25636, 10, -4 },
              { -3549, 10, -4 },
              { -3524, 10, -4 },
              { -11472, 10, -4 },
              { -11439, 10, -4 },
              { 21051, 10, -4 },
              { -23348, 10, -4 },
              { 593, 10, -4 },
              { -18106, 10, -4 },
              { 977, 10, -4 },
              { 20382, 10, -4 },
              { 32349, 10, -4 },
              { 23565, 10, -4 },
              { -12355, 10, -4 },
              { 6728, 10, -4 },
              { 2002, 10, -4 },
              { 4444, 10, -4 },
              { 62, 10, -4 },
              { 7261, 10, -4 },
              { 9704, 10, -4 },
              { 11112, 10, -4 },
              { 16728, 10, -4 },
              { -10081, 10, -4 },
              { -23116, 10, -4 },
              { -28585, 10, -4 },
              { -32468, 10, -4 },
              { -30829, 10, -4 },
              { -19093, 10, -4 },
              { -32958, 10, -4 },
              { -16915, 10, -4 },
              { -2777, 10, -3 },
              { 6658, 10, -4 },
              { 30143, 10, -4 },
              { 175, 10, -2 },
              { 13247, 10, -4 },
              { 41849, 10, -4 },
              { 31323, 10, -4 },
              { 33922, 10, -4 },
              { 33052, 10, -4 },
              { 15785, 10, -4 },
              { 243, 10, -2 },
              { -17675, 10, -4 },
              { 16455, 10, -4 },
              { -1186, 10, -4 },
              { 385, 10, -3 },
              { 8227, 10, -4 },
              { 12726, 10, -4 },
              { 22153, 10, -4 },
              { 23828, 10, -4 },
              { 8669, 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 "017A4E1A00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1332164, 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 { 61599, 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 {
                  "10165383 225 18200604725695309340",
                  "11578080 2 18265609879795178444",
                  "11796584 16 17023756740182512419",
                  "12156800 1 15721674431389255978",
                  "12293681 25 18043227099236061085",
                  "12422481 6 18339622512859745474",
                  "12633257 1 17915161632256361625",
                  "13140716 1 18052818340722976629",
                  "13383661 66 14495604491980417272",
                  "14178342 30 17982165931325458119",
                  "14725015 67 18116153260506461531",
                  "15420108 30 17559950090135604862",
                  "15475509 84 17915751863942046761",
                  "15664445 248 17749966555734282493",
                  "15775530 1 18193255434660119556",
                  "1813 80 17676493873721229509",
                  "19315092 285 18202283593935695643",
                  "1979834 28 18337112371032361035",
                  "20691752 17 18194387017161706780",
                  "20739085 24 18044099187866612141",
                  "20775530 9 18338521820121555887",
                  "21033648 29 18272653472248280929",
                  "21421861 104 18333454243990462283",
                  "21792934 111 18339935853475204979",
                  "22182313 1 18263066748186168165",
                  "22223350 30 17830728764475468955",
                  "23419403 2 18125988387098880244",
                  "23523788 1 18187630410766828418",
                  "23559900 14 18261678073843201463",
                  "24893989 43 16087322598137506803",
                  "25222932 49 17201922755335481431",
                  "3380486 145 18055601015658369252",
                  "3411729 13 17988930006309826993",
                  "35225 105 17333315515598058578",
                  "4112364 45 16630233792474176731",
                  "4616759 239 16678348099801312474",
                  "5104073 3 18201171953673002089",
                  "5265222 85 18267015232777503712",
                  "58260988 521 18409722989775970634",
                  "6823239 73 18260832548847826458",
                  "7288768 16 16983752215864088768"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 68781, 10, -2 },
                  { 1063, 10, -2 },
                  { 497, 10, -2 },
                  { 254, 10, -2 },
                  { 1858, 10, -2 },
                  { 421, 10, -2 },
                  { 79, 10, -2 },
                  { 751, 10, -2 },
                  { 672, 10, -2 },
                  { -519, 10, -2 },
                  { -4, 10, -2 },
                  { -18, 10, -1 },
                  { -177, 10, -2 },
                  { 337, 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 { 1509351, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3825, 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 "2010.05.05"
            },
            value ivec {
              1,
              2,
              3,
              4
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "38",
          "1 -0.11",
          "10 0.06",
          "11 0.06",
          "12 0.44",
          "13 0.57",
          "15 0.57",
          "16 0.57",
          "17 0.69",
          "18 -0.14",
          "19 0.3",
          "2 -0.57",
          "21 0.12",
          "22 -0.15",
          "23 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 -0.15",
          "3 -0.57",
          "30 -0.15",
          "31 0.11",
          "32 -0.15",
          "33 -0.15",
          "34 -0.14",
          "35 0.14",
          "4 -0.57",
          "44 0.15",
          "45 0.15",
          "5 -0.57",
          "55 0.15",
          "56 0.15",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.66",
          "60 0.15",
          "7 -0.42",
          "8 -0.24",
          "9 0.36"
        }
      },
      {
        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 { 46, 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 {
          "12",
          "1 1 hydrophobe",
          "1 2 acceptor",
          "1 20 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "4 19 24 25 26 hydrophobe",
          "5 6 8 9 16 17 rings",
          "5 6 9 10 11 12 rings",
          "5 7 10 11 13 15 rings",
          "6 18 22 23 27 28 31 rings",
          "6 21 29 30 32 33 34 rings"
        }
      }
    },
    count {
      heavy-atom 35,
      atom-chiral 4,
      atom-chiral-def 4,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}