PC-Compounds ::= {
  {
    id {
      id cid 70570144
    },
    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
      },
      element {
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        23,
        23,
        23
      },
      aid2 {
        10,
        13,
        21,
        22,
        22,
        5,
        7,
        9,
        24,
        6,
        25,
        26,
        8,
        27,
        28,
        10,
        29,
        30,
        11,
        31,
        32,
        33,
        34,
        35,
        36,
        37,
        12,
        38,
        39,
        40,
        41,
        42,
        14,
        15,
        18,
        43,
        19,
        44,
        20,
        21,
        45,
        46,
        18,
        19,
        22,
        47,
        48,
        23,
        49,
        50,
        51,
        52,
        53,
        54,
        55
      },
      order {
        single,
        single,
        single,
        single,
        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,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 5,
        top 7,
        bottom 9,
        below 24,
        parity any,
        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
        },
        conformers {
          {
            x {
              { 9795, 10, -4 },
              { -48897, 10, -4 },
              { -50794, 10, -4 },
              { 42174, 10, -4 },
              { 559, 10, -2 },
              { 65732, 10, -4 },
              { 32172, 10, -4 },
              { 79094, 10, -4 },
              { 43257, 10, -4 },
              { 17732, 10, -4 },
              { 88809, 10, -4 },
              { 102211, 10, -4 },
              { -3352, 10, -4 },
              { -1005, 10, -3 },
              { -10039, 10, -4 },
              { -65993, 10, -4 },
              { -30122, 10, -4 },
              { -23434, 10, -4 },
              { -23424, 10, -4 },
              { -80439, 10, -4 },
              { -62572, 10, -4 },
              { -44073, 10, -4 },
              { -83687, 10, -4 },
              { 38219, 10, -4 },
              { 60259, 10, -4 },
              { 54481, 10, -4 },
              { 67667, 10, -4 },
              { 61375, 10, -4 },
              { 35541, 10, -4 },
              { 32313, 10, -4 },
              { 77406, 10, -4 },
              { 83522, 10, -4 },
              { 47455, 10, -4 },
              { 33502, 10, -4 },
              { 49573, 10, -4 },
              { 14491, 10, -4 },
              { 16924, 10, -4 },
              { 84524, 10, -4 },
              { 90403, 10, -4 },
              { 101019, 10, -4 },
              { 106916, 10, -4 },
              { 108998, 10, -4 },
              { -4887, 10, -4 },
              { -5275, 10, -4 },
              { -64218, 10, -4 },
              { -59103, 10, -4 },
              { -28465, 10, -4 },
              { -28247, 10, -4 },
              { -82179, 10, -4 },
              { -87274, 10, -4 },
              { -69, 10, -1 },
              { -63938, 10, -4 },
              { -82341, 10, -4 },
              { -94083, 10, -4 },
              { -77242, 10, -4 }
            },
            y {
              { 16924, 10, -4 },
              { -1981, 10, -4 },
              { 18495, 10, -4 },
              { -2948, 10, -4 },
              { 1365, 10, -4 },
              { -1029, 10, -3 },
              { 8784, 10, -4 },
              { -5545, 10, -4 },
              { -918, 10, -3 },
              { 5143, 10, -4 },
              { -17203, 10, -4 },
              { -12489, 10, -4 },
              { 15264, 10, -4 },
              { 25332, 10, -4 },
              { 3507, 10, -4 },
              { -18701, 10, -4 },
              { 11887, 10, -4 },
              { 23644, 10, -4 },
              { 182, 10, -3 },
              { -22545, 10, -4 },
              { -4903, 10, -4 },
              { 10123, 10, -4 },
              { -36504, 10, -4 },
              { -1068, 10, -3 },
              { 8991, 10, -4 },
              { 609, 10, -3 },
              { -14985, 10, -4 },
              { -17936, 10, -4 },
              { 1661, 10, -3 },
              { 13507, 10, -4 },
              { -639, 10, -4 },
              { 1933, 10, -4 },
              { -205, 10, -3 },
              { -12409, 10, -4 },
              { -18107, 10, -4 },
              { -2485, 10, -4 },
              { 1191, 10, -4 },
              { -24573, 10, -4 },
              { -2227, 10, -3 },
              { -7639, 10, -4 },
              { -5355, 10, -4 },
              { -20985, 10, -4 },
              { 34509, 10, -4 },
              { -4453, 10, -4 },
              { -18893, 10, -4 },
              { -26083, 10, -4 },
              { 31612, 10, -4 },
              { -7468, 10, -4 },
              { -22175, 10, -4 },
              { -15336, 10, -4 },
              { 2683, 10, -4 },
              { -4674, 10, -4 },
              { -37148, 10, -4 },
              { -39045, 10, -4 },
              { -43992, 10, -4 }
            },
            z {
              { 8172, 10, -4 },
              { -1915, 10, -4 },
              { -12263, 10, -4 },
              { 5911, 10, -4 },
              { 37, 10, -3 },
              { -116, 10, -3 },
              { 5742, 10, -4 },
              { -6929, 10, -4 },
              { 19853, 10, -4 },
              { 9009, 10, -4 },
              { -8761, 10, -4 },
              { -14174, 10, -4 },
              { 4695, 10, -4 },
              { -2258, 10, -4 },
              { 8106, 10, -4 },
              { 456, 10, -4 },
              { -2389, 10, -4 },
              { -5799, 10, -4 },
              { 4565, 10, -4 },
              { -2612, 10, -4 },
              { -4985, 10, -4 },
              { -6094, 10, -4 },
              { 2459, 10, -4 },
              { -817, 10, -4 },
              { 6948, 10, -4 },
              { -9432, 10, -4 },
              { 8539, 10, -4 },
              { -7702, 10, -4 },
              { 12672, 10, -4 },
              { -4174, 10, -4 },
              { -16592, 10, -4 },
              { -237, 10, -4 },
              { 27027, 10, -4 },
              { 23599, 10, -4 },
              { 19822, 10, -4 },
              { 1815, 10, -4 },
              { 19181, 10, -4 },
              { -15652, 10, -4 },
              { 829, 10, -4 },
              { -23915, 10, -4 },
              { -7333, 10, -4 },
              { -15417, 10, -4 },
              { -4942, 10, -4 },
              { 13751, 10, -4 },
              { 11282, 10, -4 },
              { -3835, 10, -4 },
              { -11216, 10, -4 },
              { 748, 10, -3 },
              { -13429, 10, -4 },
              { 2022, 10, -4 },
              { -372, 10, -4 },
              { -15858, 10, -4 },
              { 13304, 10, -4 },
              { 169, 10, -4 },
              { -2256, 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 "0434D0A000000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 428363, 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 { 40826, 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 {
                  "10280341 67 10159436301419925451",
                  "10429389 143 12179842809784159343",
                  "10740516 88 18272100399839250911",
                  "11963148 33 18337096926314965083",
                  "12539745 222 17632302259654759433",
                  "13668630 136 18271805701348331404",
                  "13673619 4 18130784572725489809",
                  "14123256 34 18272085006691402441",
                  "14178184 131 17845929744785164783",
                  "14429380 56 16153433866078060990",
                  "14729087 3 10953742196720860644",
                  "15350500 55 10737282450651781314",
                  "15461852 350 18261115154007298830",
                  "1818759 1 17418099802446469606",
                  "18335252 98 18339919441224018320",
                  "18643901 69 18411421713112075871",
                  "195137 95 9223236234400440314",
                  "21026386 10 18340497776094302511",
                  "21130971 5 18271536371917525423",
                  "21130990 3 18339928225012763787",
                  "21150785 3 17167580488086904056",
                  "21267235 1 18342175578732768945",
                  "21585481 151 18272373109684177563",
                  "21781055 127 12319462138866031432",
                  "21792965 96 18040711456484096045",
                  "22288116 15 17167587098083913931",
                  "23424782 7 18412821413501215400",
                  "23559900 14 18334850641360295552",
                  "246663 6 17275385379325683548",
                  "3004659 81 18261106362199083944",
                  "306946 40 12468637257572277510",
                  "393628 179 8070036553768880855",
                  "465052 167 18272930561351076461",
                  "5283384 27 12468356856025614922",
                  "54039377 194 18411984684672319591",
                  "54076057 127 17917704764998950704",
                  "54728670 133 15841002053424782009",
                  "58260988 521 17775007894496783119",
                  "5937810 71 13118263856201000231",
                  "636775 72 8718834189069895623",
                  "636775 8 18411704287648056078",
                  "9995097 26 18343585149230619374",
                  "999808 66 17917709101992259399"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 45572, 10, -2 },
                  { 3065, 10, -2 },
                  { 293, 10, -2 },
                  { 117, 10, -2 },
                  { 3283, 10, -2 },
                  { 109, 10, -2 },
                  { -21, 10, -2 },
                  { 3401, 10, -2 },
                  { 1181, 10, -2 },
                  { -712, 10, -2 },
                  { 34, 10, -2 },
                  { 17, 10, -1 },
                  { 1, 10, -1 },
                  { 208, 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 { 893445, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2751, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              71,
              49,
              60,
              34,
              11,
              22,
              18,
              45,
              15,
              63,
              48,
              43,
              41,
              25,
              51,
              58,
              75,
              4,
              76,
              36,
              42,
              27,
              32,
              7,
              16,
              55,
              24,
              67,
              57,
              74,
              69,
              59,
              26,
              28,
              50,
              66,
              68,
              47,
              2,
              8,
              39,
              56,
              13,
              23,
              33,
              30,
              6,
              70,
              5,
              62,
              19,
              38,
              52,
              14,
              17,
              9,
              3,
              37,
              29,
              21,
              31,
              61,
              10,
              40,
              35,
              44,
              73,
              12,
              72,
              53,
              64,
              20,
              46,
              54,
              65
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "16",
          "1 -0.36",
          "10 0.28",
          "13 0.08",
          "14 -0.15",
          "15 -0.15",
          "17 0.09",
          "18 -0.15",
          "19 -0.15",
          "2 -0.43",
          "21 0.28",
          "22 0.63",
          "3 -0.57",
          "43 0.15",
          "44 0.15",
          "47 0.15",
          "48 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 { 13, 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 12 hydrophobe",
          "1 23 hydrophobe",
          "1 3 acceptor",
          "1 9 hydrophobe",
          "3 4 5 7 hydrophobe",
          "3 6 8 11 hydrophobe",
          "6 13 14 15 17 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}