PC-Compounds ::= {
  {
    id {
      id cid 886312
    },
    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
      },
      element {
        cl,
        s,
        s,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18
      },
      aid2 {
        19,
        6,
        8,
        12,
        9,
        12,
        22,
        7,
        8,
        7,
        10,
        11,
        12,
        15,
        16,
        13,
        20,
        14,
        21,
        14,
        23,
        24,
        17,
        25,
        18,
        26,
        19,
        27,
        19,
        28
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -43923, 10, -4 },
              { 13691, 10, -4 },
              { 237, 10, -3 },
              { -15743, 10, -4 },
              { 13978, 10, -4 },
              { 24904, 10, -4 },
              { 23584, 10, -4 },
              { 8199, 10, -4 },
              { -22501, 10, -4 },
              { 342, 10, -2 },
              { 31873, 10, -4 },
              { -2121, 10, -4 },
              { 4228, 10, -3 },
              { 41148, 10, -4 },
              { -35241, 10, -4 },
              { -16215, 10, -4 },
              { -41898, 10, -4 },
              { -2287, 10, -3 },
              { -35713, 10, -4 },
              { 35138, 10, -4 },
              { 3107, 10, -3 },
              { -21845, 10, -4 },
              { 4954, 10, -3 },
              { 47517, 10, -4 },
              { -40136, 10, -4 },
              { -6683, 10, -4 },
              { -519, 10, -2 },
              { -18005, 10, -4 }
            },
            y {
              { -31459, 10, -4 },
              { 8739, 10, -4 },
              { 3973, 10, -3 },
              { 20416, 10, -4 },
              { 8165, 10, -4 },
              { -1942, 10, -4 },
              { -859, 10, -4 },
              { 13748, 10, -4 },
              { 7977, 10, -4 },
              { -10653, 10, -4 },
              { -8786, 10, -4 },
              { 2349, 10, -3 },
              { -18384, 10, -4 },
              { -17478, 10, -4 },
              { 7366, 10, -4 },
              { -3294, 10, -4 },
              { -4887, 10, -4 },
              { -15547, 10, -4 },
              { -16343, 10, -4 },
              { -11413, 10, -4 },
              { -8159, 10, -4 },
              { 28522, 10, -4 },
              { -2519, 10, -3 },
              { -2357, 10, -3 },
              { 16231, 10, -4 },
              { -3147, 10, -4 },
              { -5358, 10, -4 },
              { -24361, 10, -4 }
            },
            z {
              { -355, 10, -4 },
              { -15875, 10, -4 },
              { 2807, 10, -4 },
              { 1255, 10, -4 },
              { 9908, 10, -4 },
              { -8296, 10, -4 },
              { 5581, 10, -4 },
              { -471, 10, -4 },
              { 867, 10, -4 },
              { -14203, 10, -4 },
              { 13814, 10, -4 },
              { 707, 10, -4 },
              { -5828, 10, -4 },
              { 8, 10, -1 },
              { -4514, 10, -4 },
              { 5881, 10, -4 },
              { -4893, 10, -4 },
              { 5501, 10, -4 },
              { 114, 10, -4 },
              { -24992, 10, -4 },
              { 24629, 10, -4 },
              { 418, 10, -4 },
              { -10197, 10, -4 },
              { 14356, 10, -4 },
              { -8447, 10, -4 },
              { 10917, 10, -4 },
              { -9123, 10, -4 },
              { 9601, 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 "000D862800000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 599382, 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 { 25444, 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 {
                  "11578080 2 17604969499625739244",
                  "11582403 64 15752248233232083504",
                  "11720765 8 12903196065675841786",
                  "12363563 72 18413111662404807271",
                  "12553582 1 18337402551538184001",
                  "12788726 201 18191883235769677520",
                  "13533116 47 17910963758056730331",
                  "13878862 14 10157496728469675563",
                  "13965767 371 11383574259866171194",
                  "14123255 52 9079117756416208203",
                  "14848178 96 8718015048569946095",
                  "14863182 85 17326057750838594717",
                  "15342816 4 18335139795658844678",
                  "15352361 1 18411417327940189831",
                  "16752209 62 18043521712275538993",
                  "17492 89 18196652011284386103",
                  "18186145 218 12396304725059493476",
                  "19862831 5 17530969059581616058",
                  "20291156 8 18407762542604257455",
                  "20600515 1 18272373027288534233",
                  "20602899 9 17394987878219068692",
                  "20645477 70 18050845821727393343",
                  "20671657 53 18411138064976936913",
                  "20775438 99 17544462511392675355",
                  "21069387 34 18058995277247550629",
                  "21250096 35 18409164406976276139",
                  "21427221 339 11599446819987416564",
                  "21452121 199 18409731789689595708",
                  "21634736 98 18187375328505938780",
                  "23184049 29 18410572898630720561",
                  "23419403 2 13895077650643425685",
                  "23557571 272 18129659686409342560",
                  "23559900 14 18340198601566621624",
                  "3004659 81 18186522081454712990",
                  "314173 41 18410296934270721179",
                  "463206 1 18334292072110018467",
                  "602551 16 18196652896073366698",
                  "633830 44 10809610533018764347",
                  "6433294 58 17688874554722758483",
                  "6669772 16 17550961720645737020",
                  "7364860 26 18124316270389223993",
                  "81228 2 18127421050649963777",
                  "9709674 26 18191865845737077595"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 39062, 10, -2 },
                  { 86, 10, -1 },
                  { 359, 10, -2 },
                  { 119, 10, -2 },
                  { 232, 10, -2 },
                  { 24, 10, -1 },
                  { 19, 10, -2 },
                  { -887, 10, -2 },
                  { 57, 10, -2 },
                  { 122, 10, -2 },
                  { -38, 10, -2 },
                  { -113, 10, -2 },
                  { -15, 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 { 823638, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2225, 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 {
              2,
              17,
              21,
              27,
              4,
              30,
              9,
              20,
              29,
              6,
              11,
              3,
              28,
              1,
              13,
              10,
              23,
              7,
              15,
              8,
              31,
              14,
              19,
              5,
              18,
              25,
              16,
              22,
              12,
              26,
              24
            }
          }
        }
      }
    },
    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 -0.18",
          "10 -0.15",
          "11 -0.15",
          "12 0.52",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 0.18",
          "2 -0.08",
          "20 0.15",
          "21 0.15",
          "22 0.37",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "3 -0.38",
          "4 -0.55",
          "5 -0.57",
          "6 0.04",
          "7 0.23",
          "8 0.29",
          "9 0.12"
        }
      },
      {
        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 { 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 {
          "5",
          "1 3 acceptor",
          "1 5 acceptor",
          "5 2 5 6 7 8 rings",
          "6 6 7 10 11 13 14 rings",
          "6 9 15 16 17 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 19,
      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 2
    }
  }
}