PC-Compounds ::= {
  {
    id {
      id cid 7040524
    },
    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
      },
      element {
        o,
        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,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        26,
        27
      },
      aid2 {
        11,
        18,
        26,
        17,
        6,
        11,
        29,
        12,
        17,
        38,
        7,
        8,
        28,
        9,
        10,
        30,
        31,
        32,
        13,
        33,
        14,
        34,
        12,
        16,
        15,
        35,
        15,
        36,
        37,
        18,
        39,
        19,
        20,
        21,
        22,
        23,
        40,
        24,
        41,
        25,
        42,
        26,
        43,
        27,
        44,
        27,
        45,
        46,
        47
      },
      order {
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 4,
        top 8,
        bottom 7,
        below 28,
        parity counterclockwise,
        type tetrahedral
      },
      planar {
        left 12,
        ltop 5,
        lbottom 11,
        right 16,
        rtop 18,
        rbottom 39,
        parity same,
        type planar
      }
    },
    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
        },
        conformers {
          {
            x {
              { -11814, 10, -4 },
              { 2153, 10, -3 },
              { 9674, 10, -4 },
              { -15286, 10, -4 },
              { 14857, 10, -4 },
              { -26214, 10, -4 },
              { -39469, 10, -4 },
              { -26132, 10, -4 },
              { -41459, 10, -4 },
              { -4931, 10, -3 },
              { -892, 10, -3 },
              { 2261, 10, -4 },
              { -53674, 10, -4 },
              { -61524, 10, -4 },
              { -63706, 10, -4 },
              { -883, 10, -4 },
              { 17792, 10, -4 },
              { 8561, 10, -4 },
              { 32094, 10, -4 },
              { 6085, 10, -4 },
              { 35244, 10, -4 },
              { 41755, 10, -4 },
              { 18491, 10, -4 },
              { 48669, 10, -4 },
              { 55179, 10, -4 },
              { 27564, 10, -4 },
              { 58636, 10, -4 },
              { -24425, 10, -4 },
              { -12433, 10, -4 },
              { -34051, 10, -4 },
              { -16533, 10, -4 },
              { -27669, 10, -4 },
              { -33891, 10, -4 },
              { -47714, 10, -4 },
              { -5539, 10, -3 },
              { -69339, 10, -4 },
              { -7322, 10, -3 },
              { 22157, 10, -4 },
              { -11212, 10, -4 },
              { -3372, 10, -4 },
              { 276, 10, -2 },
              { 39535, 10, -4 },
              { 20561, 10, -4 },
              { 51362, 10, -4 },
              { 62949, 10, -4 },
              { 38124, 10, -4 },
              { 69089, 10, -4 }
            },
            y {
              { 5711, 10, -4 },
              { -27688, 10, -4 },
              { 20506, 10, -4 },
              { 7339, 10, -4 },
              { -1949, 10, -4 },
              { 1677, 10, -3 },
              { 9699, 10, -4 },
              { 25958, 10, -4 },
              { -2595, 10, -4 },
              { 15679, 10, -4 },
              { 254, 10, -3 },
              { -7016, 10, -4 },
              { -9114, 10, -4 },
              { 916, 10, -3 },
              { -3236, 10, -4 },
              { -20078, 10, -4 },
              { 1157, 10, -3 },
              { -30438, 10, -4 },
              { 15151, 10, -4 },
              { -43869, 10, -4 },
              { 27662, 10, -4 },
              { 5844, 10, -4 },
              { -4994, 10, -3 },
              { 3102, 10, -3 },
              { 9202, 10, -4 },
              { -39676, 10, -4 },
              { 2179, 10, -3 },
              { 23018, 10, -4 },
              { 3886, 10, -4 },
              { 33497, 10, -4 },
              { 31165, 10, -4 },
              { 20307, 10, -4 },
              { -7327, 10, -4 },
              { 25338, 10, -4 },
              { -18749, 10, -4 },
              { 13739, 10, -4 },
              { -8307, 10, -4 },
              { -8584, 10, -4 },
              { -23131, 10, -4 },
              { -48833, 10, -4 },
              { 34937, 10, -4 },
              { -3905, 10, -4 },
              { -60477, 10, -4 },
              { 40818, 10, -4 },
              { 2051, 10, -4 },
              { -39254, 10, -4 },
              { 2441, 10, -3 }
            },
            z {
              { 182, 10, -2 },
              { -237, 10, -3 },
              { 5183, 10, -4 },
              { -4638, 10, -4 },
              { 2076, 10, -4 },
              { -3974, 10, -4 },
              { -2139, 10, -4 },
              { -16175, 10, -4 },
              { -8175, 10, -4 },
              { 554, 10, -3 },
              { 6682, 10, -4 },
              { 3741, 10, -4 },
              { -648, 10, -3 },
              { 7236, 10, -4 },
              { 1226, 10, -4 },
              { 2994, 10, -4 },
              { 2907, 10, -4 },
              { 219, 10, -4 },
              { 1041, 10, -4 },
              { -193, 10, -4 },
              { -3834, 10, -4 },
              { 4243, 10, -4 },
              { -3282, 10, -4 },
              { -5586, 10, -4 },
              { 2491, 10, -4 },
              { -4507, 10, -4 },
              { -2424, 10, -4 },
              { 4879, 10, -4 },
              { -13764, 10, -4 },
              { -1551, 10, -3 },
              { -17043, 10, -4 },
              { -25442, 10, -4 },
              { -14357, 10, -4 },
              { 10243, 10, -4 },
              { -11189, 10, -4 },
              { 13228, 10, -4 },
              { 2537, 10, -4 },
              { -27, 10, -3 },
              { 4554, 10, -4 },
              { 1491, 10, -4 },
              { -6392, 10, -4 },
              { 8453, 10, -4 },
              { -4464, 10, -4 },
              { -9421, 10, -4 },
              { 5035, 10, -4 },
              { -674, 10, -3 },
              { -3772, 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 "006B6E0C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 740013, 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 { 40599, 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 {
                  "10050765 1 18265895745035261877",
                  "10411042 1 17690564087667497074",
                  "11045515 52 17614570233021117950",
                  "11135609 187 18413108385540322888",
                  "11135926 11 18411412917493671069",
                  "11421498 54 18130791131399001049",
                  "11488393 25 18189885422978231426",
                  "11719270 70 18411129238549897530",
                  "11763715 3 17331425076895320822",
                  "12107183 9 17623579649259868441",
                  "12597179 24 18260834829612805955",
                  "12730499 353 18410020930855434041",
                  "12788726 201 17837195340604750374",
                  "12977781 61 17895779346993425011",
                  "13540713 4 17897442792802302517",
                  "1361 2 18409731785299429516",
                  "13631057 29 18128532855465534287",
                  "138480 1 17978509729040805198",
                  "13911987 19 18338530753680125904",
                  "14028597 1 17846790576262793033",
                  "14790565 3 18339080517904145672",
                  "15664445 248 17842008688593679750",
                  "15775530 1 17971787473329902826",
                  "15927050 60 18342458187634438079",
                  "167882 2 18409733920172651226",
                  "16993438 75 18046349901180464427",
                  "17913733 40 18341066184664865923",
                  "18785283 64 18335979757996760218",
                  "19315958 150 18336837412428263305",
                  "19319366 153 18271801332749497727",
                  "20028762 73 18342170124092499014",
                  "20286276 3 18122346783671920997",
                  "20775438 99 17109835022550113428",
                  "21033648 29 18198619037465165224",
                  "21033650 10 17415316968202460232",
                  "21344244 246 18341054017450342246",
                  "221490 88 18265615373437787451",
                  "23559900 14 18049150082660179363",
                  "23566358 27 18339924801712078847",
                  "23569917 315 18342744031220622990",
                  "244849 19 17897472526570197163",
                  "25019877 29 18338518650567151772",
                  "266924 1 17845100584036134689",
                  "335352 9 18409732885739537372",
                  "3737641 26 18339927004946081077",
                  "38695281 34 18411982489854529114",
                  "4461854 278 18048617090284172291",
                  "5265222 85 18194410120028551860",
                  "532947 4 18339929191401017310",
                  "5385378 56 18340492179317749312",
                  "59755656 215 18411142415535896364",
                  "59755656 520 18337386166649367692",
                  "6376802 90 17967524642059846669",
                  "6669772 16 18342179973122785606",
                  "6898599 12 17759253173430948716",
                  "9658208 31 18056753454600676488"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 52808, 10, -2 },
                  { 1351, 10, -2 },
                  { 545, 10, -2 },
                  { 97, 10, -2 },
                  { 911, 10, -2 },
                  { 877, 10, -2 },
                  { 1, 10, -2 },
                  { -1023, 10, -2 },
                  { -31, 10, -2 },
                  { -722, 10, -2 },
                  { -125, 10, -2 },
                  { 62, 10, -2 },
                  { -36, 10, -2 },
                  { -3, 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 { 1145474, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2867, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              30,
              21,
              32,
              7,
              23,
              4,
              15,
              12,
              16,
              14,
              29,
              10,
              24,
              20,
              22,
              11,
              13,
              2,
              26,
              5,
              28,
              33,
              6,
              25,
              3,
              17,
              27,
              9,
              31,
              8,
              19,
              18
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "42",
          "1 -0.57",
          "10 -0.15",
          "11 0.62",
          "12 0.12",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.11",
          "17 0.54",
          "18 0.09",
          "19 0.09",
          "2 -0.28",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.01",
          "27 -0.15",
          "29 0.37",
          "3 -0.57",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.37",
          "39 0.15",
          "4 -0.73",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.54",
          "6 0.44",
          "7 -0.14",
          "9 -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 { 8, 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 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 donor",
          "1 5 donor",
          "5 2 18 20 23 26 rings",
          "6 19 21 22 24 25 27 rings",
          "6 7 9 10 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}