PC-Compounds ::= {
  {
    id {
      id cid 90966
    },
    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
      },
      element {
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        12,
        13,
        14,
        14,
        15,
        15,
        15
      },
      aid2 {
        10,
        14,
        11,
        14,
        8,
        15,
        6,
        24,
        25,
        6,
        7,
        16,
        17,
        12,
        18,
        8,
        9,
        13,
        10,
        19,
        11,
        13,
        21,
        22,
        23,
        20,
        26,
        27,
        28,
        29,
        30
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 4,
        top 5,
        bottom 12,
        below 18,
        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
        },
        conformers {
          {
            x {
              { 25838, 10, -4 },
              { 33804, 10, -4 },
              { -10259, 10, -4 },
              { -41613, 10, -4 },
              { -20728, 10, -4 },
              { -27605, 10, -4 },
              { -6261, 10, -4 },
              { -1614, 10, -4 },
              { 2557, 10, -4 },
              { 15852, 10, -4 },
              { 204, 10, -2 },
              { -27239, 10, -4 },
              { 11902, 10, -4 },
              { 37181, 10, -4 },
              { -12214, 10, -4 },
              { -26437, 10, -4 },
              { -21513, 10, -4 },
              { -2269, 10, -3 },
              { -789, 10, -4 },
              { 15596, 10, -4 },
              { -32565, 10, -4 },
              { -31871, 10, -4 },
              { -16962, 10, -4 },
              { -46619, 10, -4 },
              { -46175, 10, -4 },
              { 4162, 10, -3 },
              { 44605, 10, -4 },
              { -31, 10, -2 },
              { -20271, 10, -4 },
              { -15056, 10, -4 }
            },
            y {
              { -17693, 10, -4 },
              { 3194, 10, -4 },
              { 2258, 10, -3 },
              { -14366, 10, -4 },
              { -1721, 10, -4 },
              { -13168, 10, -4 },
              { 68, 10, -4 },
              { 12255, 10, -4 },
              { -10533, 10, -4 },
              { -8571, 10, -4 },
              { 3356, 10, -4 },
              { -10937, 10, -4 },
              { 13979, 10, -4 },
              { -10175, 10, -4 },
              { 31733, 10, -4 },
              { 7488, 10, -4 },
              { -3685, 10, -4 },
              { -22701, 10, -4 },
              { -19983, 10, -4 },
              { 23335, 10, -4 },
              { -18925, 10, -4 },
              { -1398, 10, -4 },
              { -10917, 10, -4 },
              { -5764, 10, -4 },
              { -21744, 10, -4 },
              { -1552, 10, -3 },
              { -9542, 10, -4 },
              { 37551, 10, -4 },
              { 3859, 10, -3 },
              { 26517, 10, -4 }
            },
            z {
              { -4324, 10, -4 },
              { 4676, 10, -4 },
              { 3715, 10, -4 },
              { -3325, 10, -4 },
              { -6969, 10, -4 },
              { 822, 10, -4 },
              { -3698, 10, -4 },
              { 1554, 10, -4 },
              { -5937, 10, -4 },
              { -2818, 10, -4 },
              { 2323, 10, -4 },
              { 15942, 10, -4 },
              { 4629, 10, -4 },
              { 448, 10, -4 },
              { -7038, 10, -4 },
              { -5307, 10, -4 },
              { -17754, 10, -4 },
              { -1419, 10, -4 },
              { -10077, 10, -4 },
              { 8688, 10, -4 },
              { 2123, 10, -3 },
              { 18711, 10, -4 },
              { 19716, 10, -4 },
              { -1115, 10, -4 },
              { 2029, 10, -4 },
              { 8924, 10, -4 },
              { -7591, 10, -4 },
              { -873, 10, -3 },
              { -4277, 10, -4 },
              { -16233, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0001635600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 401203, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 35675, 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 {
                  "10219947 1 18270964664577833223",
                  "10618630 7 18410856568330067974",
                  "11086676 242 18200051606256851361",
                  "11471102 22 18340775952033586251",
                  "11543360 7 16153715353196251206",
                  "11578080 2 16843002482883995193",
                  "12032990 46 18411701010387562014",
                  "12138202 97 17975413516548828901",
                  "12251169 10 17917996121856560543",
                  "12730499 353 16893423569152092125",
                  "13140716 1 18055629526110027472",
                  "13380535 76 17838043806655431188",
                  "14252887 29 18272378606361205378",
                  "15375462 478 17561089146017495147",
                  "15501101 241 18130224972782852849",
                  "15848700 24 18339915013281092847",
                  "15885798 251 18408046212804966363",
                  "16945 1 18343012333262584956",
                  "17357779 13 18340751698690850205",
                  "17844478 74 18411702080013441838",
                  "19591789 44 16894280676750461188",
                  "20201158 50 18334293205780508467",
                  "20711985 344 18188199893365109593",
                  "20871998 184 18130785607796257652",
                  "20871998 22 18201167584763197582",
                  "21061003 4 18338804510731747003",
                  "21296965 67 18411415137601359693",
                  "21501502 16 18339085895477461416",
                  "2334 1 18270957939028033548",
                  "23382010 3 10665515200618915395",
                  "23559900 14 17767682755761947518",
                  "25610 137 18409450323270859428",
                  "2748010 2 18129374896192607116",
                  "3071541 236 17975402521469480792",
                  "5104073 3 18198894817879321698",
                  "54173680 148 18124595275980694358",
                  "6992083 37 17988086707051802455",
                  "81228 2 18262244309225356745",
                  "8809292 202 18336547097253354947"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 2861, 10, -1 },
                  { 563, 10, -2 },
                  { 253, 10, -2 },
                  { 94, 10, -2 },
                  { 2, 10, -1 },
                  { 232, 10, -2 },
                  { 21, 10, -2 },
                  { -367, 10, -2 },
                  { 46, 10, -2 },
                  { -116, 10, -2 },
                  { -28, 10, -2 },
                  { -51, 10, -2 },
                  { -12, 10, -2 },
                  { 57, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 605041, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 162, 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,
              15,
              17,
              16,
              13,
              7,
              2,
              3,
              8,
              9,
              14,
              10,
              12,
              5,
              6,
              11,
              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 {
          "18",
          "1 -0.36",
          "10 0.08",
          "11 0.08",
          "13 -0.15",
          "14 0.56",
          "15 0.28",
          "19 0.15",
          "2 -0.36",
          "20 0.15",
          "24 0.36",
          "25 0.36",
          "3 -0.36",
          "4 -0.99",
          "5 0.14",
          "6 0.27",
          "7 -0.14",
          "8 0.08",
          "9 -0.15"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 36, 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 2 acceptor",
          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "5 1 2 10 11 14 rings",
          "6 7 8 9 10 11 13 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
    }
  }
}