PC-Compounds ::= {
  {
    id {
      id cid 6057
    },
    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,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        11,
        11,
        12,
        12
      },
      aid2 {
        10,
        23,
        13,
        24,
        10,
        6,
        19,
        20,
        6,
        7,
        14,
        15,
        10,
        16,
        8,
        9,
        11,
        17,
        12,
        18,
        13,
        21,
        13,
        22
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 4,
        top 5,
        bottom 10,
        below 16,
        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
        },
        conformers {
          {
            x {
              { -17727, 10, -4 },
              { 42183, 10, -4 },
              { -34801, 10, -4 },
              { -32387, 10, -4 },
              { -10493, 10, -4 },
              { -20479, 10, -4 },
              { 3618, 10, -4 },
              { 7803, 10, -4 },
              { 12077, 10, -4 },
              { -25197, 10, -4 },
              { 20827, 10, -4 },
              { 25101, 10, -4 },
              { 29476, 10, -4 },
              { -13631, 10, -4 },
              { -10322, 10, -4 },
              { -16246, 10, -4 },
              { 1158, 10, -4 },
              { 8752, 10, -4 },
              { -29777, 10, -4 },
              { -36297, 10, -4 },
              { 24114, 10, -4 },
              { 3179, 10, -3 },
              { -20912, 10, -4 },
              { 43494, 10, -4 }
            },
            y {
              { -16313, 10, -4 },
              { -6351, 10, -4 },
              { -11584, 10, -4 },
              { 14947, 10, -4 },
              { 1021, 10, -3 },
              { 6553, 10, -4 },
              { 5774, 10, -4 },
              { -6798, 10, -4 },
              { 14373, 10, -4 },
              { -7846, 10, -4 },
              { -10891, 10, -4 },
              { 1028, 10, -3 },
              { -2353, 10, -4 },
              { 5945, 10, -4 },
              { 21089, 10, -4 },
              { 8135, 10, -4 },
              { -13512, 10, -4 },
              { 24217, 10, -4 },
              { 24737, 10, -4 },
              { 1419, 10, -3 },
              { -20754, 10, -4 },
              { 16973, 10, -4 },
              { -25568, 10, -4 },
              { -15339, 10, -4 }
            },
            z {
              { -9931, 10, -4 },
              { -3947, 10, -4 },
              { 4234, 10, -4 },
              { -2351, 10, -4 },
              { 7633, 10, -4 },
              { -3458, 10, -4 },
              { 4529, 10, -4 },
              { 8553, 10, -4 },
              { -2276, 10, -4 },
              { -2378, 10, -4 },
              { 569, 10, -3 },
              { -5141, 10, -4 },
              { -1158, 10, -4 },
              { 17261, 10, -4 },
              { 919, 10, -3 },
              { -13445, 10, -4 },
              { 13914, 10, -4 },
              { -544, 10, -3 },
              { -3486, 10, -4 },
              { 7038, 10, -4 },
              { 8853, 10, -4 },
              { -10482, 10, -4 },
              { -9282, 10, -4 },
              { -467, 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 "000017A900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 246717, 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 { 35579, 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 {
                  "11401426 45 18260825969669806040",
                  "11769659 78 18341888602140244366",
                  "12897270 3 18113612430313781153",
                  "12932764 1 18129942394110394737",
                  "13296908 3 18273209815755699136",
                  "14128692 85 18413106186426960904",
                  "14325111 11 18335140912065485488",
                  "15775835 57 18114465560973810741",
                  "16945 1 18192425496627847928",
                  "17844478 74 18042131002144350971",
                  "18186145 218 17821725039901998140",
                  "19422 9 18339652238544457555",
                  "20279233 1 16988554689153481036",
                  "20645476 183 18335698308821443519",
                  "21119208 17 18408603630292033564",
                  "23402539 116 18187363195624195710",
                  "23402655 69 18040997289201717828",
                  "23552423 10 18334289902945012705",
                  "23559900 14 18059850633264985618",
                  "23598291 2 17897714375777863563",
                  "305870 269 9727642699922544684",
                  "3312278 4 18411419475307455705",
                  "465052 167 18126856117313195127",
                  "7364860 26 18128814329724976200",
                  "81228 2 16485866700213349416",
                  "93112 12 18335417954599056069",
                  "9939556 21 18408885126759599821"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 24494, 10, -2 },
                  { 602, 10, -2 },
                  { 16, 10, -1 },
                  { 87, 10, -2 },
                  { 36, 10, -2 },
                  { 4, 10, -2 },
                  { 3, 10, -2 },
                  { -103, 10, -2 },
                  { -95, 10, -2 },
                  { -57, 10, -2 },
                  { -12, 10, -2 },
                  { -3, 10, -2 },
                  { -9, 10, -2 },
                  { -3, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 506139, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1401, 10, -1 }
              }
            }
          }
        },
        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,
              6,
              7,
              5,
              10,
              2,
              9,
              3,
              4,
              8
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "21",
          "1 -0.65",
          "10 0.66",
          "11 -0.15",
          "12 -0.15",
          "13 0.08",
          "17 0.15",
          "18 0.15",
          "19 0.36",
          "2 -0.53",
          "20 0.36",
          "21 0.15",
          "22 0.15",
          "23 0.5",
          "24 0.45",
          "3 -0.57",
          "4 -0.99",
          "5 0.14",
          "6 0.33",
          "7 -0.14",
          "8 -0.15",
          "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 { 3, 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 {
          "7",
          "1 1 acceptor",
          "1 2 donor",
          "1 3 acceptor",
          "1 4 cation",
          "1 4 donor",
          "3 1 3 10 anion",
          "6 7 8 9 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 13,
      atom-chiral 1,
      atom-chiral-def 1,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}