PC-Compounds ::= {
  {
    id {
      id cid 70628198
    },
    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
      },
      element {
        o,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        11,
        12,
        12,
        12,
        13,
        13,
        15
      },
      aid2 {
        9,
        15,
        14,
        27,
        14,
        5,
        7,
        10,
        12,
        14,
        16,
        7,
        8,
        9,
        17,
        13,
        18,
        19,
        11,
        11,
        20,
        21,
        22,
        23,
        24,
        15,
        25,
        26
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 4,
        top 12,
        bottom 14,
        below 16,
        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
        },
        conformers {
          {
            x {
              { -31602, 10, -4 },
              { 44498, 10, -4 },
              { 25025, 10, -4 },
              { 951, 10, -3 },
              { 24266, 10, -4 },
              { -123, 10, -2 },
              { 1557, 10, -4 },
              { -20872, 10, -4 },
              { -1805, 10, -3 },
              { 369, 10, -3 },
              { -10098, 10, -4 },
              { 28361, 10, -4 },
              { -35361, 10, -4 },
              { 30998, 10, -4 },
              { -39624, 10, -4 },
              { 28664, 10, -4 },
              { 6029, 10, -4 },
              { -17567, 10, -4 },
              { -19649, 10, -4 },
              { 9761, 10, -4 },
              { -14564, 10, -4 },
              { 25661, 10, -4 },
              { 23449, 10, -4 },
              { 39181, 10, -4 },
              { -42472, 10, -4 },
              { -4999, 10, -3 },
              { 48618, 10, -4 }
            },
            y {
              { -8945, 10, -4 },
              { 5236, 10, -4 },
              { 11144, 10, -4 },
              { -5785, 10, -4 },
              { -4921, 10, -4 },
              { 4809, 10, -4 },
              { 5536, 10, -4 },
              { 17017, 10, -4 },
              { -7429, 10, -4 },
              { -17905, 10, -4 },
              { -18752, 10, -4 },
              { -1019, 10, -4 },
              { 14264, 10, -4 },
              { 4657, 10, -4 },
              { 2091, 10, -4 },
              { -14772, 10, -4 },
              { 15016, 10, -4 },
              { 249, 10, -2 },
              { 20641, 10, -4 },
              { -26799, 10, -4 },
              { -28226, 10, -4 },
              { 9351, 10, -4 },
              { -7502, 10, -4 },
              { -1967, 10, -4 },
              { 22379, 10, -4 },
              { -333, 10, -4 },
              { 11385, 10, -4 }
            },
            z {
              { 3635, 10, -4 },
              { 4294, 10, -4 },
              { 1427, 10, -3 },
              { -2117, 10, -4 },
              { -4117, 10, -4 },
              { -2109, 10, -4 },
              { -3964, 10, -4 },
              { -4103, 10, -4 },
              { 162, 10, -3 },
              { 1592, 10, -4 },
              { 3467, 10, -4 },
              { -18465, 10, -4 },
              { -1658, 10, -4 },
              { 5778, 10, -4 },
              { 1876, 10, -4 },
              { -2024, 10, -4 },
              { -6865, 10, -4 },
              { 2759, 10, -4 },
              { -14376, 10, -4 },
              { 3063, 10, -4 },
              { 6356, 10, -4 },
              { -20752, 10, -4 },
              { -25804, 10, -4 },
              { -19885, 10, -4 },
              { -2805, 10, -4 },
              { 3737, 10, -4 },
              { 10731, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "0435B36600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 343111, 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 { 35608, 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 {
                  "10608611 8 18341328916145872089",
                  "11132069 177 18261395524929474829",
                  "11543360 7 16486961904415895861",
                  "12119455 92 17704348870938960934",
                  "12236239 1 17167866383175721764",
                  "12251169 10 17967530185955478508",
                  "12932764 1 18272937106849561159",
                  "13140716 1 18046355390263894387",
                  "13380535 76 18334295340574329299",
                  "13538477 17 17458915958269507114",
                  "13581323 91 18040991852036475216",
                  "13764800 53 18334867103710640185",
                  "15219456 202 18202567263281426238",
                  "15536298 74 18337954467705252118",
                  "15775835 57 18335135375926208466",
                  "16945 1 18261961837742263399",
                  "17846911 113 18408881832688248425",
                  "18186145 218 18059584550543669859",
                  "19026448 5 15791738524571905823",
                  "19786989 88 17060338530676673126",
                  "200 152 15626227901086948606",
                  "20279233 1 18201723955005848502",
                  "20510252 161 18412829070894998361",
                  "20645464 45 18272368693597278475",
                  "20645477 70 16988571156353675638",
                  "21524375 3 18336546019222267211",
                  "21639500 275 16558459889879385944",
                  "23048698 100 16153431666052459052",
                  "23402539 116 18339630217877905095",
                  "23419403 2 17040308946481284063",
                  "23463225 33 17967813790977622038",
                  "23493267 7 17459211649371657498",
                  "23557571 272 18130229379498601639",
                  "23559900 14 18340497690404446398",
                  "2748010 2 18117566128383439855",
                  "3071541 236 17967814989637722211",
                  "43471831 8 18114461171871266539",
                  "5104073 3 18190467048203681121",
                  "53812653 166 18412260614524237680",
                  "6333449 129 18412258450193023271",
                  "69090 78 18060133262860184583",
                  "7364860 26 18123747556531740586",
                  "77492 1 17095526227043870182",
                  "81228 2 18122347045253872211",
                  "90316 7 17313375695597163781"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 29109, 10, -2 },
                  { 687, 10, -2 },
                  { 167, 10, -2 },
                  { 103, 10, -2 },
                  { 79, 10, -2 },
                  { 37, 10, -2 },
                  { 2, 10, -1 },
                  { -229, 10, -2 },
                  { -51, 10, -2 },
                  { -86, 10, -2 },
                  { -14, 10, -2 },
                  { 109, 10, -2 },
                  { -18, 10, -2 },
                  { 59, 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 { 622727, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 16, 10, 1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              3,
              8,
              5,
              7,
              2,
              6,
              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 {
          "20",
          "1 -0.16",
          "10 -0.15",
          "11 -0.15",
          "13 -0.29",
          "14 0.66",
          "15 -0.07",
          "17 0.15",
          "2 -0.65",
          "20 0.15",
          "21 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.5",
          "3 -0.57",
          "4 -0.14",
          "5 0.2",
          "6 -0.14",
          "7 -0.15",
          "8 0.28",
          "9 0.08"
        }
      },
      {
        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 { 24, 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 {
          "7",
          "1 1 acceptor",
          "1 12 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "3 2 3 14 anion",
          "6 1 6 8 9 13 15 rings",
          "6 4 6 7 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 15,
      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
    }
  }
}