PC-Compounds ::= {
  {
    id {
      id cid 51049631
    },
    atoms {
      aid {
        1,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        11,
        12,
        13,
        14,
        15,
        16,
        17,
        18,
        19
      },
      element {
        br,
        o,
        o,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        8,
        9,
        10,
        12,
        12,
        13,
        13,
        14
      },
      aid2 {
        11,
        8,
        10,
        7,
        14,
        9,
        18,
        19,
        7,
        10,
        12,
        8,
        9,
        11,
        11,
        13,
        15,
        14,
        16,
        17
      },
      order {
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { -34633, 10, -4 },
              { -2595, 10, -4 },
              { -6728, 10, -4 },
              { 1997, 10, -3 },
              { -27785, 10, -4 },
              { 7169, 10, -4 },
              { 821, 10, -3 },
              { -3781, 10, -4 },
              { -17172, 10, -4 },
              { -5973, 10, -4 },
              { -18052, 10, -4 },
              { 18955, 10, -4 },
              { 31222, 10, -4 },
              { 31193, 10, -4 },
              { 18783, 10, -4 },
              { 40523, 10, -4 },
              { 40498, 10, -4 },
              { -26191, 10, -4 },
              { -37229, 10, -4 }
            },
            y {
              { 14234, 10, -4 },
              { -26903, 10, -4 },
              { 26333, 10, -4 },
              { -12945, 10, -4 },
              { -16706, 10, -4 },
              { 7535, 10, -4 },
              { -6243, 10, -4 },
              { -14692, 10, -4 },
              { -8075, 10, -4 },
              { 141, 10, -2 },
              { 5353, 10, -4 },
              { 14994, 10, -4 },
              { 8432, 10, -4 },
              { -5417, 10, -4 },
              { 25856, 10, -4 },
              { 14001, 10, -4 },
              { -10996, 10, -4 },
              { -26703, 10, -4 },
              { -13056, 10, -4 }
            },
            z {
              { 5, 10, -4 },
              { -7, 10, -4 },
              { -4, 10, -4 },
              { 5, 10, -4 },
              { 3, 10, -4 },
              { -1, 10, -4 },
              { 1, 10, -4 },
              { -3, 10, -4 },
              { 0, 10, 0 },
              { -2, 10, -4 },
              { 1, 10, -4 },
              { -3, 10, -4 },
              { 0, 10, 0 },
              { 5, 10, -4 },
              { -5, 10, -4 },
              { -1, 10, -4 },
              { 8, 10, -4 },
              { 1, 10, -4 },
              { 6, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "030AF49F00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 387573, 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 { 4063, 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 {
                  "10608611 8 18340201989826384704",
                  "10967382 1 18266458711207936837",
                  "11132069 177 18341326721512399624",
                  "11471102 20 18266172829980220837",
                  "12382932 28 18412261757043749200",
                  "13140716 1 18410572864281038377",
                  "13380535 76 18338514123692641743",
                  "13897977 150 18411133611037789597",
                  "14325111 11 18410575101885360480",
                  "15775835 57 18335989692071213668",
                  "16945 1 18194682566382177540",
                  "193761 8 17545882624857967073",
                  "20510252 161 18272091646721515345",
                  "20588541 1 18339645512509705373",
                  "20645476 183 17896340128029818486",
                  "20871998 184 18273217533780236303",
                  "21501502 16 18410011065458044700",
                  "22802520 49 18129680594521357150",
                  "2334 1 18338799021626353537",
                  "23402539 116 18271231828665517638",
                  "23402655 69 18269259185427346877",
                  "23463225 33 18408041801298637672",
                  "23552423 10 18260831535488427228",
                  "23559900 14 18343586253269706340",
                  "25 1 18191861237115732813",
                  "2748010 2 18410857680800327247",
                  "528886 8 18411413986391979401",
                  "53812653 166 18342453742274000160",
                  "6333449 129 18411696608019501836",
                  "7364860 26 17981605961762633847",
                  "8809292 202 18334862684078711082"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 27236, 10, -2 },
                  { 481, 10, -2 },
                  { 251, 10, -2 },
                  { 6, 10, -1 },
                  { 22, 10, -2 },
                  { 45, 10, -2 },
                  { 0, 10, 0 },
                  { -102, 10, -2 },
                  { 0, 10, 0 },
                  { 76, 10, -2 },
                  { 0, 10, 0 },
                  { 3, 10, -2 },
                  { -3, 10, -2 },
                  { 0, 10, 0 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 586756, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1523, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 4, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "19",
          "1 -0.11",
          "10 0.47",
          "11 0.12",
          "12 -0.15",
          "13 -0.15",
          "14 0.16",
          "15 0.15",
          "16 0.15",
          "17 0.15",
          "18 0.4",
          "19 0.4",
          "2 -0.57",
          "3 -0.57",
          "4 -0.62",
          "5 -0.9",
          "6 0.09",
          "7 0.4",
          "8 0.47",
          "9 0.11"
        }
      },
      {
        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 { 0, 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 {
          "8",
          "1 1 hydrophobe",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 cation",
          "1 5 donor",
          "6 4 6 7 12 13 14 rings",
          "6 6 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 14,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 3
    }
  }
}