PC-Compounds ::= {
  {
    id {
      id cid 54579917
    },
    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,
        33
      },
      element {
        o,
        n,
        n,
        n,
        c,
        c,
        c,
        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,
        2,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        10,
        11,
        11,
        12,
        12,
        12,
        14,
        15,
        15,
        15,
        16,
        17,
        18,
        18,
        18
      },
      aid2 {
        13,
        6,
        14,
        23,
        13,
        14,
        11,
        16,
        27,
        7,
        9,
        11,
        8,
        10,
        10,
        12,
        9,
        13,
        19,
        20,
        21,
        22,
        24,
        25,
        26,
        15,
        28,
        29,
        30,
        17,
        18,
        31,
        32,
        33
      },
      order {
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        triple,
        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,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33
        },
        conformers {
          {
            x {
              { 20708, 10, -4 },
              { 31924, 10, -4 },
              { 37554, 10, -4 },
              { -30691, 10, -4 },
              { -8561, 10, -4 },
              { 18397, 10, -4 },
              { -4418, 10, -4 },
              { 14154, 10, -4 },
              { 703, 10, -4 },
              { 9024, 10, -4 },
              { -22913, 10, -4 },
              { -14215, 10, -4 },
              { 2436, 10, -3 },
              { 40668, 10, -4 },
              { 55147, 10, -4 },
              { -44748, 10, -4 },
              { -5643, 10, -3 },
              { -70662, 10, -4 },
              { -2564, 10, -4 },
              { 12281, 10, -4 },
              { -27001, 10, -4 },
              { -23784, 10, -4 },
              { 34977, 10, -4 },
              { -19134, 10, -4 },
              { -21737, 10, -4 },
              { -9286, 10, -4 },
              { -25943, 10, -4 },
              { 55978, 10, -4 },
              { 61216, 10, -4 },
              { 58898, 10, -4 },
              { -7261, 10, -3 },
              { -74103, 10, -4 },
              { -76635, 10, -4 }
            },
            y {
              { -27328, 10, -4 },
              { 10689, 10, -4 },
              { -12415, 10, -4 },
              { 111, 10, -4 },
              { 2668, 10, -4 },
              { 8278, 10, -4 },
              { 15823, 10, -4 },
              { -491, 10, -3 },
              { -7753, 10, -4 },
              { 18633, 10, -4 },
              { -5, 10, -2 },
              { 27096, 10, -4 },
              { -15761, 10, -4 },
              { 79, 10, -4 },
              { 3343, 10, -4 },
              { -3131, 10, -4 },
              { -5822, 10, -4 },
              { -91, 10, -2 },
              { -1799, 10, -3 },
              { 28879, 10, -4 },
              { 6312, 10, -4 },
              { -10544, 10, -4 },
              { 20225, 10, -4 },
              { 27689, 10, -4 },
              { 26025, 10, -4 },
              { 36749, 10, -4 },
              { 894, 10, -4 },
              { 8405, 10, -4 },
              { -5751, 10, -4 },
              { 9981, 10, -4 },
              { -16175, 10, -4 },
              { -13626, 10, -4 },
              { -116, 10, -4 }
            },
            z {
              { -3185, 10, -4 },
              { 2797, 10, -4 },
              { 1182, 10, -4 },
              { 4807, 10, -4 },
              { -4682, 10, -4 },
              { 326, 10, -4 },
              { -2572, 10, -4 },
              { -1804, 10, -4 },
              { -4306, 10, -4 },
              { -72, 10, -4 },
              { -7368, 10, -4 },
              { -2937, 10, -4 },
              { -1326, 10, -4 },
              { 3073, 10, -4 },
              { 5792, 10, -4 },
              { 4076, 10, -4 },
              { 3468, 10, -4 },
              { 2731, 10, -4 },
              { -593, 10, -3 },
              { 158, 10, -3 },
              { -14925, 10, -4 },
              { -11716, 10, -4 },
              { 4336, 10, -4 },
              { -12697, 10, -4 },
              { 4936, 10, -4 },
              { -1309, 10, -4 },
              { 1375, 10, -3 },
              { 15451, 10, -4 },
              { 5987, 10, -4 },
              { -2051, 10, -4 },
              { -5384, 10, -4 },
              { 12079, 10, -4 },
              { 908, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0340D2CD00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 488402, 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 { 40655, 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 {
                  "10354089 29 18131634499434445826",
                  "10688039 33 18186238420709264749",
                  "11796584 16 16515685563417775707",
                  "12107183 9 17552370877976823147",
                  "12236239 1 17704074010528351583",
                  "12251169 10 18202002144469623767",
                  "12596602 18 17418380194637929523",
                  "13140716 1 18195241350554964480",
                  "13540713 4 18125151642013131708",
                  "13685833 64 18259708917617230435",
                  "14252887 29 18342184336234551271",
                  "14790565 3 17254284938654795229",
                  "14863182 85 18410866451319296686",
                  "14911166 2 8862944991661583208",
                  "15048467 5 16702019807313583938",
                  "15196674 1 18339079276700645748",
                  "15527383 91 18342737446760632961",
                  "15885798 251 18334297561388873957",
                  "16945 1 18341597227548857148",
                  "17492 89 18120368761921691034",
                  "1813 80 17676494925618783221",
                  "20645477 70 18333450967378658871",
                  "21267235 1 18411984629286026942",
                  "221490 88 18124032334965763694",
                  "22224240 67 18271518797264024578",
                  "23402539 116 18260539030819364237",
                  "23557571 272 17023176111452630573",
                  "23559900 14 17834666098846485622",
                  "26918003 58 18113337531158763315",
                  "2748010 2 18124867967934109268",
                  "29717793 49 13551467042753521410",
                  "33824 294 18409448072449949218",
                  "42630746 31 18343023306587749062",
                  "465052 167 18113620118215616043",
                  "5104073 3 18196925587831369288",
                  "5486654 2 18335709372715161774",
                  "59682541 35 18339073895765929704",
                  "59755656 520 12463568465913224269"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 34962, 10, -2 },
                  { 1223, 10, -2 },
                  { 213, 10, -2 },
                  { 73, 10, -2 },
                  { 1649, 10, -2 },
                  { 42, 10, -2 },
                  { 2, 10, -2 },
                  { -468, 10, -2 },
                  { -332, 10, -2 },
                  { -78, 10, -2 },
                  { 25, 10, -2 },
                  { 9, 10, -2 },
                  { 0, 10, 0 },
                  { 45, 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 { 737405, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1948, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2011.09.13"
            },
            value ivec {
              1,
              10,
              7,
              6,
              4,
              2,
              11,
              5,
              3,
              9,
              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 {
          "22",
          "1 -0.57",
          "10 -0.15",
          "11 0.51",
          "12 0.14",
          "13 0.69",
          "14 0.44",
          "15 0.06",
          "16 0.06",
          "17 -0.2",
          "18 0.2",
          "19 0.15",
          "2 -0.55",
          "20 0.15",
          "23 0.4",
          "27 0.4",
          "3 -0.66",
          "4 -0.83",
          "5 -0.14",
          "6 0.1",
          "7 -0.14",
          "8 0.09",
          "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 { 2, 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 acceptor",
          "1 18 hydrophobe",
          "1 2 donor",
          "1 3 donor",
          "1 4 cation",
          "1 4 donor",
          "6 2 3 6 8 13 14 rings",
          "6 5 6 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 18,
      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 33
    }
  }
}