PC-Compounds ::= {
  {
    id {
      id cid 69793692
    },
    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 {
        br,
        o,
        o,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14
      },
      aid2 {
        5,
        9,
        27,
        9,
        5,
        6,
        15,
        16,
        8,
        9,
        7,
        17,
        18,
        10,
        11,
        19,
        20,
        21,
        12,
        22,
        13,
        23,
        14,
        24,
        14,
        25,
        26
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 1,
        top 4,
        bottom 8,
        below 9,
        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 {
              { 26264, 10, -4 },
              { 35369, 10, -4 },
              { 35349, 10, -4 },
              { 7485, 10, -4 },
              { 22078, 10, -4 },
              { -3214, 10, -4 },
              { -17134, 10, -4 },
              { 25065, 10, -4 },
              { 31603, 10, -4 },
              { -23487, 10, -4 },
              { -23646, 10, -4 },
              { -36354, 10, -4 },
              { -36511, 10, -4 },
              { -42865, 10, -4 },
              { 6004, 10, -4 },
              { 5829, 10, -4 },
              { -2074, 10, -4 },
              { -2185, 10, -4 },
              { 19924, 10, -4 },
              { 35788, 10, -4 },
              { 21941, 10, -4 },
              { -18509, 10, -4 },
              { -18791, 10, -4 },
              { -413, 10, -2 },
              { -41581, 10, -4 },
              { -52882, 10, -4 },
              { 4132, 10, -3 }
            },
            y {
              { -19723, 10, -4 },
              { 15883, 10, -4 },
              { -4892, 10, -4 },
              { 107, 10, -4 },
              { -989, 10, -4 },
              { -3058, 10, -4 },
              { -1254, 10, -4 },
              { 7381, 10, -4 },
              { 2833, 10, -4 },
              { 11125, 10, -4 },
              { -1197, 10, -3 },
              { 12788, 10, -4 },
              { -10306, 10, -4 },
              { 2073, 10, -4 },
              { -6441, 10, -4 },
              { 10303, 10, -4 },
              { 3466, 10, -4 },
              { -13308, 10, -4 },
              { 355, 10, -3 },
              { 7467, 10, -4 },
              { 17797, 10, -4 },
              { 19554, 10, -4 },
              { -21656, 10, -4 },
              { 22428, 10, -4 },
              { -18648, 10, -4 },
              { 3368, 10, -4 },
              { 18052, 10, -4 }
            },
            z {
              { 8369, 10, -4 },
              { -7299, 10, -4 },
              { -1619, 10, -3 },
              { -933, 10, -4 },
              { 3873, 10, -4 },
              { 9617, 10, -4 },
              { 4071, 10, -4 },
              { 16332, 10, -4 },
              { -744, 10, -3 },
              { 5055, 10, -4 },
              { -2038, 10, -4 },
              { -71, 10, -4 },
              { -7165, 10, -4 },
              { -6181, 10, -4 },
              { -9639, 10, -4 },
              { -4699, 10, -4 },
              { 18354, 10, -4 },
              { 13354, 10, -4 },
              { 25217, 10, -4 },
              { 18648, 10, -4 },
              { 14956, 10, -4 },
              { 9775, 10, -4 },
              { -2881, 10, -4 },
              { 69, 10, -3 },
              { -11927, 10, -4 },
              { -10175, 10, -4 },
              { -1479, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "0428F79C00000005"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 338077, 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 { 31446, 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 {
                  "10498660 4 18408039623914184349",
                  "10751810 167 18202286892095369295",
                  "11543360 7 18272093845744647180",
                  "12616999 72 18040437702381716930",
                  "12707595 3 16988840583635832138",
                  "12932764 1 18272653450039857939",
                  "13296908 3 16343699932857067819",
                  "13705890 14 17132121229933723222",
                  "14123260 362 17603597330393171837",
                  "14144814 61 18040434395267169161",
                  "15239191 94 14189581835773867477",
                  "15669948 3 18272080630552497919",
                  "17041 50 17846502517254275632",
                  "18186145 218 17989204837241084785",
                  "19862831 5 18202006516392981082",
                  "1986462 14 17988926665263061981",
                  "20279233 1 16988555810140120650",
                  "20361792 2 13901906708920657649",
                  "20645476 183 18408604794439654735",
                  "20645477 70 16056880225660189460",
                  "20671657 53 16630535015889387584",
                  "21486144 27 16732707138000488035",
                  "22169311 21 15625928846645682199",
                  "22485316 2 13901900116346272427",
                  "2255824 54 17968653809646277546",
                  "22854114 59 14779267501520679497",
                  "231179 274 15791454842166595526",
                  "23402655 69 18334579005673020812",
                  "23557571 272 18060408114781164169",
                  "23559900 14 17632855304780326264",
                  "23598291 2 18192716648150188706",
                  "3082319 5 18408323272070201259",
                  "31174 14 12319443381937059778",
                  "3248919 1 17894344484191880867",
                  "474 4 17604436339422668036",
                  "57096353 35 18337381725642913239",
                  "57812782 119 17418370285720719393",
                  "633830 44 17095803205474658579",
                  "8030462 33 18410012130420153802",
                  "93112 12 18342178868677568189"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 28232, 10, -2 },
                  { 846, 10, -2 },
                  { 156, 10, -2 },
                  { 124, 10, -2 },
                  { 268, 10, -2 },
                  { 32, 10, -2 },
                  { -1, 10, -2 },
                  { -81, 10, -2 },
                  { -22, 10, -1 },
                  { -57, 10, -2 },
                  { 11, 10, -2 },
                  { -113, 10, -2 },
                  { -6, 10, -2 },
                  { -69, 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 { 560564, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1711, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              5,
              27,
              21,
              15,
              26,
              13,
              14,
              30,
              29,
              24,
              1,
              25,
              28,
              6,
              2,
              23,
              18,
              16,
              22,
              19,
              12,
              20,
              4,
              7,
              8,
              17,
              3,
              11,
              10,
              9
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "18",
          "1 -0.23",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "2 -0.65",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.5",
          "3 -0.57",
          "5 0.29",
          "6 0.14",
          "7 -0.14",
          "9 0.66"
        }
      },
      {
        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 { 4, 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 {
          "6",
          "1 1 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "3 1 5 8 hydrophobe",
          "3 2 3 9 anion",
          "6 7 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 14,
      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
    }
  }
}