PC-Compounds ::= {
  {
    id {
      id cid 14374542
    },
    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
      },
      element {
        o,
        o,
        o,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        16,
        16
      },
      aid2 {
        6,
        7,
        6,
        8,
        11,
        15,
        15,
        16,
        32,
        9,
        10,
        8,
        11,
        17,
        15,
        18,
        12,
        19,
        20,
        13,
        21,
        22,
        16,
        23,
        14,
        24,
        25,
        14,
        26,
        27,
        28,
        29,
        30,
        31
      },
      order {
        single,
        single,
        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
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 1,
        top 11,
        bottom 8,
        below 17,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 2,
        top 7,
        bottom 15,
        below 18,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 11,
        above 3,
        top 7,
        bottom 16,
        below 23,
        parity clockwise,
        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
        },
        conformers {
          {
            x {
              { 2539, 10, -4 },
              { 5286, 10, -4 },
              { -24707, 10, -4 },
              { -17078, 10, -4 },
              { -35629, 10, -4 },
              { 11904, 10, -4 },
              { -8243, 10, -4 },
              { -81, 10, -2 },
              { 17202, 10, -4 },
              { 23336, 10, -4 },
              { -21821, 10, -4 },
              { 25745, 10, -4 },
              { 31863, 10, -4 },
              { 37065, 10, -4 },
              { -16901, 10, -4 },
              { -22461, 10, -4 },
              { -6432, 10, -4 },
              { -12327, 10, -4 },
              { 8825, 10, -4 },
              { 2306, 10, -3 },
              { 29651, 10, -4 },
              { 1931, 10, -3 },
              { -29587, 10, -4 },
              { 19457, 10, -4 },
              { 29924, 10, -4 },
              { 40311, 10, -4 },
              { 25948, 10, -4 },
              { 44191, 10, -4 },
              { 42549, 10, -4 },
              { -15799, 10, -4 },
              { -19885, 10, -4 },
              { -41622, 10, -4 }
            },
            y {
              { 6718, 10, -4 },
              { -16197, 10, -4 },
              { -3529, 10, -4 },
              { -24538, 10, -4 },
              { 22481, 10, -4 },
              { -4176, 10, -4 },
              { 2337, 10, -4 },
              { -12561, 10, -4 },
              { -6085, 10, -4 },
              { -1185, 10, -4 },
              { 6263, 10, -4 },
              { 5712, 10, -4 },
              { 1063, 10, -3 },
              { 8609, 10, -4 },
              { -14628, 10, -4 },
              { 20149, 10, -4 },
              { 5793, 10, -4 },
              { -17986, 10, -4 },
              { -7329, 10, -4 },
              { -15349, 10, -4 },
              { -10091, 10, -4 },
              { 985, 10, -4 },
              { 5076, 10, -4 },
              { 14635, 10, -4 },
              { 3578, 10, -4 },
              { 11939, 10, -4 },
              { 19855, 10, -4 },
              { 269, 10, -4 },
              { 17532, 10, -4 },
              { 21053, 10, -4 },
              { 27888, 10, -4 },
              { 22074, 10, -4 }
            },
            z {
              { 2627, 10, -4 },
              { 6787, 10, -4 },
              { -4663, 10, -4 },
              { -9926, 10, -4 },
              { -5328, 10, -4 },
              { 2565, 10, -4 },
              { 10888, 10, -4 },
              { 926, 10, -3 },
              { -11671, 10, -4 },
              { 12335, 10, -4 },
              { 549, 10, -3 },
              { -16272, 10, -4 },
              { 7755, 10, -4 },
              { -645, 10, -3 },
              { -2799, 10, -4 },
              { -598, 10, -4 },
              { 21111, 10, -4 },
              { 17765, 10, -4 },
              { -18644, 10, -4 },
              { -12232, 10, -4 },
              { 13467, 10, -4 },
              { 22305, 10, -4 },
              { 13147, 10, -4 },
              { -17339, 10, -4 },
              { -26175, 10, -4 },
              { 14612, 10, -4 },
              { 8209, 10, -4 },
              { -6558, 10, -4 },
              { -9674, 10, -4 },
              { -9233, 10, -4 },
              { 6697, 10, -4 },
              { 232, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00DB568E00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 278776, 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 { 4124, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "1 1 17978223855785286415",
                  "11206711 2 18269834370887616363",
                  "11471102 22 13695868172983265828",
                  "11640471 11 18040431092368896188",
                  "11769659 78 11455882555455691672",
                  "12138202 97 18201999927928927902",
                  "12491281 212 17967535705088745768",
                  "12716758 59 18272939310083329322",
                  "12932764 1 18271537476050395042",
                  "13024252 1 17531534311869759651",
                  "13299463 15 17632589278743119390",
                  "13571099 52 18411132524474289368",
                  "13764800 53 18042143032089401329",
                  "14614273 12 18272657886662108923",
                  "15775835 57 18261393308378463136",
                  "15852999 172 17845645958909501222",
                  "16945 1 18341044228591613955",
                  "17134986 127 18193841435887394021",
                  "17357990 137 17603878788337790788",
                  "1741750 31 18341051813678023049",
                  "18186145 218 17916309346607860665",
                  "18522853 303 18335989735026064292",
                  "19868273 293 18411703175008543252",
                  "20511035 2 18045501911205267731",
                  "20525323 117 18260267494507817648",
                  "20645477 56 18343589559349948032",
                  "20653085 51 18262809462264580539",
                  "21069387 34 16485571997174924294",
                  "21524375 3 18190741934199503001",
                  "22094290 62 18043530499651610408",
                  "22802520 49 18058189279068010182",
                  "23402539 116 18267013049757555439",
                  "23557571 272 18129662035735315312",
                  "23559900 14 18059863814672805694",
                  "2748010 2 18269286676837463059",
                  "305870 269 18041278764410303202",
                  "5845 1 11099002087764582315",
                  "77492 1 17749101236236076248",
                  "8030462 33 18187643669367332242",
                  "81228 2 18198068173486027659",
                  "88987 49 18341603832865517584"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 29993, 10, -2 },
                  { 538, 10, -2 },
                  { 204, 10, -2 },
                  { 13, 10, -1 },
                  { 156, 10, -2 },
                  { 2, 10, -2 },
                  { -12, 10, -2 },
                  { 285, 10, -2 },
                  { -1, 10, 0 },
                  { -206, 10, -2 },
                  { -38, 10, -2 },
                  { 7, 10, -1 },
                  { -11, 10, -2 },
                  { -8, 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 { 640568, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 168, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              3,
              2,
              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 {
          "12",
          "1 -0.56",
          "11 0.28",
          "15 0.66",
          "16 0.28",
          "2 -0.56",
          "3 -0.43",
          "32 0.4",
          "4 -0.57",
          "5 -0.68",
          "6 0.56",
          "7 0.28",
          "8 0.34"
        }
      },
      {
        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 { 28, 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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 5 donor",
          "5 1 2 6 7 8 rings",
          "5 3 7 8 11 15 rings",
          "6 6 9 10 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      atom-chiral 3,
      atom-chiral-def 3,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}