PC-Compounds ::= {
  {
    id {
      id cid 7013
    },
    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 {
        n,
        c,
        c,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        2,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17
      },
      aid2 {
        3,
        9,
        18,
        3,
        4,
        6,
        5,
        7,
        8,
        10,
        19,
        11,
        20,
        10,
        21,
        12,
        22,
        13,
        14,
        23,
        12,
        24,
        25,
        15,
        26,
        16,
        27,
        17,
        28,
        17,
        29,
        30
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        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,
          20,
          21,
          22,
          23,
          24,
          25,
          26,
          27,
          28,
          29,
          30
        },
        conformers {
          {
            x {
              { 7843, 10, -4 },
              { -16295, 10, -4 },
              { -3475, 10, -4 },
              { -27264, 10, -4 },
              { -1497, 10, -4 },
              { -18469, 10, -4 },
              { -25089, 10, -4 },
              { -40083, 10, -4 },
              { 21438, 10, -4 },
              { -12283, 10, -4 },
              { -31273, 10, -4 },
              { -42059, 10, -4 },
              { 31249, 10, -4 },
              { 2525, 10, -3 },
              { 44752, 10, -4 },
              { 38753, 10, -4 },
              { 48503, 10, -4 },
              { 5952, 10, -4 },
              { 828, 10, -3 },
              { -10377, 10, -4 },
              { -33375, 10, -4 },
              { -4866, 10, -3 },
              { -10752, 10, -4 },
              { -3282, 10, -3 },
              { -52024, 10, -4 },
              { 28469, 10, -4 },
              { 17885, 10, -4 },
              { 52345, 10, -4 },
              { 41676, 10, -4 },
              { 59016, 10, -4 }
            },
            y {
              { -5832, 10, -4 },
              { -2616, 10, -4 },
              { 2594, 10, -4 },
              { 6253, 10, -4 },
              { 16348, 10, -4 },
              { -16431, 10, -4 },
              { 20068, 10, -4 },
              { 1045, 10, -4 },
              { -3941, 10, -4 },
              { 25069, 10, -4 },
              { -21432, 10, -4 },
              { -12711, 10, -4 },
              { -10647, 10, -4 },
              { 4658, 10, -4 },
              { -8773, 10, -4 },
              { 6532, 10, -4 },
              { -183, 10, -4 },
              { -14503, 10, -4 },
              { 20574, 10, -4 },
              { -2365, 10, -3 },
              { 2707, 10, -3 },
              { 7675, 10, -4 },
              { 35772, 10, -4 },
              { -32137, 10, -4 },
              { -1661, 10, -3 },
              { -17366, 10, -4 },
              { 9832, 10, -4 },
              { -14002, 10, -4 },
              { 13175, 10, -4 },
              { 1266, 10, -4 }
            },
            z {
              { -4575, 10, -4 },
              { -936, 10, -4 },
              { -3335, 10, -4 },
              { 22, 10, -3 },
              { -4576, 10, -4 },
              { 343, 10, -4 },
              { -1058, 10, -4 },
              { 2621, 10, -4 },
              { -1607, 10, -4 },
              { -3439, 10, -4 },
              { 2728, 10, -4 },
              { 3865, 10, -4 },
              { -8971, 10, -4 },
              { 8735, 10, -4 },
              { -6016, 10, -4 },
              { 11688, 10, -4 },
              { 4312, 10, -4 },
              { -9509, 10, -4 },
              { -6715, 10, -4 },
              { -365, 10, -4 },
              { -221, 10, -4 },
              { 3548, 10, -4 },
              { -447, 10, -3 },
              { 3721, 10, -4 },
              { 5728, 10, -4 },
              { -17054, 10, -4 },
              { 14824, 10, -4 },
              { -11756, 10, -4 },
              { 19769, 10, -4 },
              { 6622, 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 "00001B6500000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 685727, 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 { 25398, 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 {
                  "10319926 262 18267004095668381850",
                  "10366900 7 18201430389675081034",
                  "10608611 8 18271801285895286216",
                  "10616163 171 18408889507747866254",
                  "11132069 177 18410856555555883809",
                  "11370993 144 17703241610936994867",
                  "11552529 35 17274536654347948007",
                  "12236239 1 17168145628858781174",
                  "13140716 1 18265060309154552515",
                  "13214271 11 18342170064179318909",
                  "14289901 80 18261116249139465528",
                  "14420673 8 17759514483562903178",
                  "15099037 37 18410853265489570477",
                  "15219456 202 18131348579540980756",
                  "15309172 13 16845291635553259542",
                  "15653759 3 18413387618633268712",
                  "17804303 29 18412548725473476817",
                  "17834074 16 18343302548408253990",
                  "1813 80 17748828548351230693",
                  "19049666 15 17984989197964797854",
                  "19141452 34 18202004373853530215",
                  "200 152 15068337908603033588",
                  "20510252 161 18270680866139964233",
                  "21065198 57 18342738477542020080",
                  "21065199 12 18343016675558995274",
                  "21065201 7 18335981965825948954",
                  "21079973 296 18411419531258055458",
                  "21267235 1 18335712671318655803",
                  "21637258 2 15936701479610894993",
                  "21650355 55 18408602582710474777",
                  "22122407 14 15912777192695599819",
                  "22854114 59 17847059999766849114",
                  "22943178 12 18200592497706678534",
                  "2297311 6 18339655485492299782",
                  "23175994 123 17275389780960442840",
                  "23366157 5 17607248950243489045",
                  "23402539 116 18413100672126848495",
                  "23557571 272 18342185436073064612",
                  "23559900 14 18339643318108536510",
                  "23845131 108 17476375902788630897",
                  "2748010 2 17903650588075729333",
                  "2838139 119 15050896261721584289",
                  "3009799 131 18336529596021305551",
                  "34934 24 18334850581372437291",
                  "4214541 1 18339080389471526892",
                  "43471831 8 18115304471330101843",
                  "474 4 16734409285913100356",
                  "5104073 3 18270960146715239914",
                  "573450 72 18041269972733424762",
                  "6049 1 18201721726208030480",
                  "77492 1 17167867435099856740",
                  "81228 2 18263097547380673369",
                  "90316 7 18114461163107193445",
                  "9709674 26 18270965626777329374"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 34487, 10, -2 },
                  { 925, 10, -2 },
                  { 213, 10, -2 },
                  { 88, 10, -2 },
                  { 629, 10, -2 },
                  { 6, 10, -1 },
                  { 7, 10, -2 },
                  { -275, 10, -2 },
                  { 137, 10, -2 },
                  { -213, 10, -2 },
                  { -17, 10, -2 },
                  { 66, 10, -2 },
                  { 2, 10, -2 },
                  { 89, 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 { 763789, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1829, 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 "2010.05.05"
            },
            value ivec {
              2,
              6,
              7,
              8,
              5,
              1,
              3,
              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 {
          "28",
          "1 -0.6",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 0.4",
          "19 0.15",
          "20 0.15",
          "21 0.15",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 0.1",
          "30 0.15",
          "5 -0.15",
          "6 -0.15",
          "7 -0.15",
          "8 -0.15",
          "9 0.1"
        }
      },
      {
        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 {
          "5",
          "1 1 cation",
          "1 1 donor",
          "6 2 3 4 5 7 10 rings",
          "6 2 4 6 8 11 12 rings",
          "6 9 13 14 15 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 17,
      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 1
    }
  }
}