PC-Compounds ::= {
  {
    id {
      id cid 70484934
    },
    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
      },
      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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14
      },
      aid2 {
        7,
        8,
        15,
        23,
        15,
        16,
        24,
        16,
        8,
        9,
        12,
        10,
        15,
        17,
        11,
        10,
        19,
        18,
        13,
        20,
        14,
        21,
        14,
        16,
        22
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 1,
        top 10,
        bottom 15,
        below 17,
        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
        },
        conformers {
          {
            x {
              { 11998, 10, -4 },
              { 46191, 10, -4 },
              { 29733, 10, -4 },
              { -46309, 10, -4 },
              { -37259, 10, -4 },
              { 1294, 10, -4 },
              { 24591, 10, -4 },
              { 888, 10, -4 },
              { 1403, 10, -3 },
              { 25007, 10, -4 },
              { -11302, 10, -4 },
              { -10603, 10, -4 },
              { -23117, 10, -4 },
              { -22769, 10, -4 },
              { 33424, 10, -4 },
              { -35796, 10, -4 },
              { 28296, 10, -4 },
              { 34585, 10, -4 },
              { 14436, 10, -4 },
              { -11449, 10, -4 },
              { -10523, 10, -4 },
              { -31726, 10, -4 },
              { 52156, 10, -4 },
              { -54808, 10, -4 }
            },
            y {
              { 8218, 10, -4 },
              { 9077, 10, -4 },
              { 13592, 10, -4 },
              { -118, 10, -4 },
              { 19965, 10, -4 },
              { -12858, 10, -4 },
              { 1503, 10, -4 },
              { 788, 10, -4 },
              { -19882, 10, -4 },
              { -13008, 10, -4 },
              { 7619, 10, -4 },
              { -19614, 10, -4 },
              { 832, 10, -4 },
              { -12773, 10, -4 },
              { 8704, 10, -4 },
              { 7955, 10, -4 },
              { 2987, 10, -4 },
              { -18138, 10, -4 },
              { -3041, 10, -3 },
              { 18242, 10, -4 },
              { -30226, 10, -4 },
              { -18448, 10, -4 },
              { 13754, 10, -4 },
              { 4781, 10, -4 }
            },
            z {
              { 5877, 10, -4 },
              { 1583, 10, -4 },
              { -13527, 10, -4 },
              { -3074, 10, -4 },
              { 2531, 10, -4 },
              { -63, 10, -4 },
              { 6724, 10, -4 },
              { 2956, 10, -4 },
              { -13, 10, -3 },
              { 3103, 10, -4 },
              { 2964, 10, -4 },
              { -3036, 10, -4 },
              { 5, 10, -4 },
              { -2989, 10, -4 },
              { -2953, 10, -4 },
              { 3, 10, -3 },
              { 16927, 10, -4 },
              { 3302, 10, -4 },
              { -2647, 10, -4 },
              { 5295, 10, -4 },
              { -5413, 10, -4 },
              { -5357, 10, -4 },
              { -4645, 10, -4 },
              { -3032, 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 "043383C600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 449332, 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 { 45824, 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 {
                  "10465860 228 18336831879370701352",
                  "10608611 8 18338511941928467673",
                  "10980938 120 18340204098676205283",
                  "11471102 20 18411975832422799887",
                  "11543360 7 15123215680606844777",
                  "12173636 292 18412821391609199399",
                  "12491281 212 18409732880326134187",
                  "12644460 14 18115028489769095570",
                  "13380535 21 18412269436556212915",
                  "13380535 76 18410854369206942907",
                  "13705890 14 14692563351337638836",
                  "14252887 29 10953734483228882168",
                  "14325111 11 18340764849891019219",
                  "14415576 193 18338798897088106831",
                  "14897335 6 18411697690446257946",
                  "15196674 1 18340765949323616595",
                  "15536298 74 18343302526949345758",
                  "15775835 57 18411419518341427014",
                  "16945 1 18197488734841939851",
                  "18186145 218 18265333911108205783",
                  "200 152 12679469685544048916",
                  "20233049 118 18342454859413948520",
                  "20523700 14 18413107285833074102",
                  "20645476 183 18336549412093385486",
                  "20645477 70 18341611452021988879",
                  "21501502 16 18411128139144258211",
                  "21524375 3 18335417984537051074",
                  "22854114 111 18261112928665716818",
                  "22926399 65 18342740753832670896",
                  "231179 274 17749381551212914380",
                  "23402539 116 18201431528406001388",
                  "23402655 69 18201146664620856029",
                  "23463225 33 18337948983005394667",
                  "23559900 14 18056758737273943334",
                  "25 1 18411697668897516522",
                  "2748010 2 18341898493344847751",
                  "449060 62 18412826858833729955",
                  "474 4 17822295716517448188",
                  "4990 188 17561088003107684756",
                  "5104073 3 18410854313772931851",
                  "537710 114 18341894086871620689",
                  "57096353 35 18272358785640412069",
                  "58051976 378 18412543223514836813",
                  "633830 44 18198624333343813991",
                  "7364860 26 18270963428107611782",
                  "76465 3 10015582770481151005"
                }
              },
              {
                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 },
                  { 738, 10, -2 },
                  { 195, 10, -2 },
                  { 77, 10, -2 },
                  { 126, 10, -2 },
                  { 51, 10, -2 },
                  { -1, 10, -1 },
                  { -366, 10, -2 },
                  { -56, 10, -2 },
                  { 7, 10, -2 },
                  { -14, 10, -2 },
                  { -36, 10, -2 },
                  { -12, 10, -2 },
                  { -54, 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 { 65568, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1617, 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 {
              1,
              3,
              4,
              2
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "23",
          "1 -0.36",
          "10 -0.29",
          "11 -0.15",
          "12 -0.15",
          "13 0.09",
          "14 -0.15",
          "15 0.66",
          "16 0.63",
          "18 0.15",
          "19 0.15",
          "2 -0.65",
          "20 0.15",
          "21 0.15",
          "22 0.15",
          "23 0.5",
          "24 0.5",
          "3 -0.57",
          "4 -0.65",
          "5 -0.57",
          "6 0.03",
          "7 0.48",
          "8 0.08",
          "9 -0.18"
        }
      },
      {
        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 {
          "9",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "3 2 3 15 anion",
          "3 4 5 16 anion",
          "6 1 6 7 8 9 10 rings",
          "6 6 8 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      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
    }
  }
}