PC-Compounds ::= {
  {
    id {
      id cid 68977665
    },
    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,
        n,
        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,
        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,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        26,
        27
      },
      aid2 {
        18,
        6,
        7,
        32,
        17,
        18,
        39,
        22,
        27,
        19,
        48,
        49,
        10,
        28,
        29,
        11,
        30,
        31,
        12,
        13,
        14,
        15,
        16,
        18,
        20,
        22,
        12,
        33,
        34,
        15,
        35,
        16,
        36,
        37,
        38,
        19,
        21,
        23,
        26,
        40,
        24,
        41,
        42,
        25,
        43,
        25,
        44,
        45,
        27,
        46,
        47
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 11,
        ltop 7,
        lbottom 33,
        right 12,
        rtop 8,
        rbottom 34,
        parity any,
        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,
          48,
          49
        },
        conformers {
          {
            x {
              { 38007, 10, -4 },
              { -5003, 10, -3 },
              { 47198, 10, -4 },
              { -92287, 10, -4 },
              { 66014, 10, -4 },
              { -63191, 10, -4 },
              { -39725, 10, -4 },
              { -2464, 10, -4 },
              { 23258, 10, -4 },
              { -74001, 10, -4 },
              { -26081, 10, -4 },
              { -15878, 10, -4 },
              { 8136, 10, -4 },
              { -202, 10, -4 },
              { 20997, 10, -4 },
              { 12658, 10, -4 },
              { 61137, 10, -4 },
              { 36662, 10, -4 },
              { 70331, 10, -4 },
              { -75856, 10, -4 },
              { 65622, 10, -4 },
              { -82406, 10, -4 },
              { 8401, 10, -3 },
              { 79301, 10, -4 },
              { 88494, 10, -4 },
              { -85916, 10, -4 },
              { -93788, 10, -4 },
              { -63484, 10, -4 },
              { -65436, 10, -4 },
              { -41627, 10, -4 },
              { -39982, 10, -4 },
              { -49976, 10, -4 },
              { -24703, 10, -4 },
              { -17623, 10, -4 },
              { 6546, 10, -4 },
              { -8173, 10, -4 },
              { 28833, 10, -4 },
              { 142, 10, -2 },
              { 44782, 10, -4 },
              { -69529, 10, -4 },
              { 59214, 10, -4 },
              { -81452, 10, -4 },
              { 91286, 10, -4 },
              { 82809, 10, -4 },
              { 99145, 10, -4 },
              { -87545, 10, -4 },
              { -10177, 10, -3 },
              { 72913, 10, -4 },
              { 56243, 10, -4 }
            },
            y {
              { -20769, 10, -4 },
              { 6453, 10, -4 },
              { 736, 10, -4 },
              { -10831, 10, -4 },
              { 22139, 10, -4 },
              { 1262, 10, -3 },
              { 16503, 10, -4 },
              { 7915, 10, -4 },
              { -2852, 10, -4 },
              { 2451, 10, -4 },
              { 10318, 10, -4 },
              { 13519, 10, -4 },
              { 14689, 10, -4 },
              { -4245, 10, -4 },
              { 9308, 10, -4 },
              { -9629, 10, -4 },
              { -1754, 10, -4 },
              { -8483, 10, -4 },
              { 8721, 10, -4 },
              { -3034, 10, -4 },
              { -14927, 10, -4 },
              { -1742, 10, -4 },
              { 6024, 10, -4 },
              { -17624, 10, -4 },
              { -7149, 10, -4 },
              { -12413, 10, -4 },
              { -15942, 10, -4 },
              { 20006, 10, -4 },
              { 18086, 10, -4 },
              { 21682, 10, -4 },
              { 24056, 10, -4 },
              { -279, 10, -4 },
              { 3139, 10, -4 },
              { 21009, 10, -4 },
              { 2414, 10, -3 },
              { -9966, 10, -4 },
              { 14756, 10, -4 },
              { -19113, 10, -4 },
              { 10567, 10, -4 },
              { -74, 10, -4 },
              { -23609, 10, -4 },
              { 215, 10, -3 },
              { 14089, 10, -4 },
              { -27878, 10, -4 },
              { -9251, 10, -4 },
              { -16821, 10, -4 },
              { -23215, 10, -4 },
              { 29531, 10, -4 },
              { 24568, 10, -4 }
            },
            z {
              { 1225, 10, -4 },
              { 3462, 10, -4 },
              { -698, 10, -4 },
              { 8702, 10, -4 },
              { -1808, 10, -4 },
              { 2652, 10, -4 },
              { 5859, 10, -4 },
              { -1226, 10, -4 },
              { -374, 10, -4 },
              { 117, 10, -4 },
              { 6617, 10, -4 },
              { -167, 10, -3 },
              { -7251, 10, -4 },
              { 5225, 10, -4 },
              { -6826, 10, -4 },
              { 5651, 10, -4 },
              { -289, 10, -4 },
              { 45, 10, -4 },
              { -833, 10, -4 },
              { -12525, 10, -4 },
              { 68, 10, -3 },
              { 10302, 10, -4 },
              { -41, 10, -3 },
              { 1104, 10, -4 },
              { 56, 10, -3 },
              { -14566, 10, -4 },
              { -3723, 10, -4 },
              { -5465, 10, -4 },
              { 11904, 10, -4 },
              { 15341, 10, -4 },
              { -2093, 10, -4 },
              { 11133, 10, -4 },
              { 14657, 10, -4 },
              { -9368, 10, -4 },
              { -1239, 10, -3 },
              { 9881, 10, -4 },
              { -12006, 10, -4 },
              { 10732, 10, -4 },
              { -1006, 10, -4 },
              { -20849, 10, -4 },
              { 1089, 10, -4 },
              { 20391, 10, -4 },
              { -826, 10, -4 },
              { 1844, 10, -4 },
              { 887, 10, -4 },
              { -24334, 10, -4 },
              { -479, 10, -3 },
              { -2214, 10, -4 },
              { -2405, 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 "041C840100000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 910114, 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 { 50749, 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 {
                  "10162869 55 18259985981556935484",
                  "10299344 5 18131631179730557711",
                  "10391435 84 18114181986248859259",
                  "106641 1 18131912659123749792",
                  "11135609 99 18340206392842947215",
                  "11181472 205 11891327608976722478",
                  "11497681 19 18339642230943720839",
                  "12089408 11 18410014308258807416",
                  "12120059 9 16588024606762889594",
                  "12838862 33 16588020230075150280",
                  "14142895 15 18411140264242876652",
                  "14150022 121 16200161950396085409",
                  "14202775 3 18342181016979926838",
                  "14251764 18 18273495676247239055",
                  "14251764 46 18410012135627484066",
                  "14344974 52 17988641931155545784",
                  "14400156 96 18188493596921626684",
                  "14671636 106 18060413660359279599",
                  "15461852 350 18343304751774034025",
                  "15690457 1 18410573980856483847",
                  "15728490 51 18272650156200965863",
                  "15840311 113 18261396676487586964",
                  "16120349 18 18260550052439195100",
                  "17686467 74 18202560687993088409",
                  "1818759 1 18272655636294431487",
                  "18335252 98 17704356550261378038",
                  "20105231 36 14548738404404324172",
                  "21095086 128 18131070407700205814",
                  "21095123 145 16702300166057960757",
                  "21150785 3 18343865515446462601",
                  "21315763 28 18411700942169323112",
                  "21362267 20 17917706916282558175",
                  "22224240 67 18333733503164806170",
                  "232437 2 18411983554774115043",
                  "23729398 52 18126848424884974009",
                  "249057 3 16153715344479300139",
                  "28498 318 8070028865766241480",
                  "3178227 256 14620792699738147238",
                  "335352 9 18186807980938490716",
                  "395649 100 18261674865756514499",
                  "5381727 24 18342736287773850642",
                  "54039377 194 18341328977435970495",
                  "59682541 35 18272367581322010048",
                  "67123 10 18412545409537113265",
                  "9663363 56 14923945657652875356",
                  "9953998 17 14333405662876480469"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 52985, 10, -2 },
                  { 3626, 10, -2 },
                  { 184, 10, -2 },
                  { 91, 10, -2 },
                  { 307, 10, -1 },
                  { 2, 10, -2 },
                  { -11, 10, -2 },
                  { 1304, 10, -2 },
                  { -158, 10, -2 },
                  { -71, 10, -2 },
                  { -6, 10, -2 },
                  { 176, 10, -2 },
                  { 8, 10, -2 },
                  { -129, 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 { 1134347, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2906, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              40,
              44,
              42,
              22,
              35,
              15,
              50,
              53,
              20,
              10,
              49,
              37,
              56,
              45,
              57,
              33,
              32,
              23,
              58,
              13,
              19,
              34,
              29,
              3,
              4,
              9,
              27,
              59,
              17,
              36,
              25,
              30,
              16,
              12,
              18,
              52,
              14,
              11,
              38,
              41,
              48,
              46,
              31,
              54,
              47,
              28,
              5,
              7,
              43,
              51,
              8,
              21,
              24,
              6,
              39,
              2,
              55,
              26
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "45",
          "1 -0.57",
          "10 -0.14",
          "11 -0.29",
          "12 -0.18",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 0.12",
          "18 0.54",
          "19 0.1",
          "2 -0.9",
          "20 -0.15",
          "21 -0.15",
          "22 0.16",
          "23 -0.15",
          "24 -0.15",
          "25 -0.15",
          "26 -0.15",
          "27 0.16",
          "3 -0.55",
          "32 0.36",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.37",
          "4 -0.62",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "48 0.4",
          "49 0.4",
          "5 -0.9",
          "6 0.41",
          "7 0.41",
          "8 0.03",
          "9 0.09"
        }
      },
      {
        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 {
          "10",
          "1 1 acceptor",
          "1 2 cation",
          "1 2 donor",
          "1 3 donor",
          "1 4 acceptor",
          "1 5 cation",
          "1 5 donor",
          "6 17 19 21 23 24 25 rings",
          "6 4 10 20 22 26 27 rings",
          "6 8 9 13 14 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 27,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}