PC-Compounds ::= {
  {
    id {
      id cid 1225
    },
    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,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43
      },
      element {
        cl,
        o,
        o,
        n,
        c,
        c,
        c,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        16,
        17,
        17,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        23,
        23
      },
      aid2 {
        14,
        15,
        40,
        18,
        41,
        6,
        8,
        12,
        6,
        7,
        11,
        24,
        25,
        26,
        10,
        13,
        9,
        27,
        28,
        10,
        29,
        30,
        14,
        16,
        17,
        19,
        31,
        32,
        15,
        33,
        18,
        18,
        20,
        34,
        21,
        35,
        23,
        36,
        22,
        37,
        22,
        38,
        39,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 7,
        bottom 11,
        below 24,
        parity any,
        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,
          25,
          26,
          27,
          28,
          29,
          30,
          31,
          32,
          33,
          34,
          35,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43
        },
        conformers {
          {
            x {
              { -21175, 10, -4 },
              { 12063, 10, -4 },
              { -5939, 10, -4 },
              { -18274, 10, -4 },
              { 5301, 10, -4 },
              { -4282, 10, -4 },
              { 1723, 10, -4 },
              { -24167, 10, -4 },
              { -14833, 10, -4 },
              { -7569, 10, -4 },
              { 19573, 10, -4 },
              { -26423, 10, -4 },
              { 8178, 10, -4 },
              { -10074, 10, -4 },
              { 5575, 10, -4 },
              { 24321, 10, -4 },
              { 27664, 10, -4 },
              { -3567, 10, -4 },
              { -40391, 10, -4 },
              { 37362, 10, -4 },
              { 40705, 10, -4 },
              { 45554, 10, -4 },
              { -51323, 10, -4 },
              { 4934, 10, -4 },
              { -1713, 10, -4 },
              { -2483, 10, -4 },
              { -27892, 10, -4 },
              { -32785, 10, -4 },
              { -728, 10, -3 },
              { -20768, 10, -4 },
              { -26395, 10, -4 },
              { -22146, 10, -4 },
              { 15357, 10, -4 },
              { 18117, 10, -4 },
              { 23997, 10, -4 },
              { -41649, 10, -4 },
              { 41129, 10, -4 },
              { 47083, 10, -4 },
              { 55704, 10, -4 },
              { 9062, 10, -4 },
              { -12527, 10, -4 },
              { -61179, 10, -4 },
              { -50651, 10, -4 }
            },
            y {
              { 3063, 10, -3 },
              { 37107, 10, -4 },
              { 4639, 10, -3 },
              { -16784, 10, -4 },
              { -9392, 10, -4 },
              { -20321, 10, -4 },
              { 5337, 10, -4 },
              { -9139, 10, -4 },
              { 85, 10, -3 },
              { 10057, 10, -4 },
              { -12552, 10, -4 },
              { -28572, 10, -4 },
              { 14753, 10, -4 },
              { 23878, 10, -4 },
              { 2841, 10, -3 },
              { -7519, 10, -4 },
              { -20433, 10, -4 },
              { 32976, 10, -4 },
              { -24804, 10, -4 },
              { -10409, 10, -4 },
              { -23322, 10, -4 },
              { -18311, 10, -4 },
              { -28831, 10, -4 },
              { -10595, 10, -4 },
              { -29612, 10, -4 },
              { -22672, 10, -4 },
              { -15912, 10, -4 },
              { -3497, 10, -4 },
              { -4447, 10, -4 },
              { 6011, 10, -4 },
              { -35549, 10, -4 },
              { -33974, 10, -4 },
              { 11345, 10, -4 },
              { -1472, 10, -4 },
              { -24412, 10, -4 },
              { -18503, 10, -4 },
              { -6537, 10, -4 },
              { -29482, 10, -4 },
              { -2057, 10, -3 },
              { 46122, 10, -4 },
              { 47871, 10, -4 },
              { -25794, 10, -4 },
              { -3516, 10, -3 }
            },
            z {
              { 186, 10, -2 },
              { -18936, 10, -4 },
              { -435, 10, -4 },
              { -2595, 10, -4 },
              { -555, 10, -3 },
              { -13, 10, -3 },
              { -3453, 10, -4 },
              { 8504, 10, -4 },
              { 15467, 10, -4 },
              { 603, 10, -3 },
              { -1157, 10, -4 },
              { -5493, 10, -4 },
              { -11769, 10, -4 },
              { 6971, 10, -4 },
              { -10723, 10, -4 },
              { 10893, 10, -4 },
              { -9252, 10, -4 },
              { -1337, 10, -4 },
              { -937, 10, -3 },
              { 14909, 10, -4 },
              { -5234, 10, -4 },
              { 6848, 10, -4 },
              { -2791, 10, -4 },
              { -16507, 10, -4 },
              { -5432, 10, -4 },
              { 10445, 10, -4 },
              { 16314, 10, -4 },
              { 4716, 10, -4 },
              { 21417, 10, -4 },
              { 2305, 10, -3 },
              { 2987, 10, -4 },
              { -14037, 10, -4 },
              { -19215, 10, -4 },
              { 17434, 10, -4 },
              { -18672, 10, -4 },
              { -18143, 10, -4 },
              { 24332, 10, -4 },
              { -11507, 10, -4 },
              { 9981, 10, -4 },
              { -1684, 10, -3 },
              { 6567, 10, -4 },
              { -6143, 10, -4 },
              { 5988, 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 "000004C900000005"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 735212, 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 { 35534, 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 {
                  "10165383 225 17550967892375512680",
                  "11045515 52 18334004008484196319",
                  "11265709 11 18411418440268245163",
                  "11578080 2 16010184044375226879",
                  "11833330 49 18337665330664887691",
                  "12293681 160 17262182704917732281",
                  "12553582 1 18337127729566807934",
                  "12788726 201 18189044305078264523",
                  "13004483 165 18339907269097030986",
                  "13083527 12 18340198708623922658",
                  "13134695 92 17985246707245744455",
                  "13140716 1 18336554840910584939",
                  "13294875 104 17336177642738164841",
                  "133893 2 18044109070469639489",
                  "13681431 1 18190458444666826582",
                  "13757389 114 17908732556188564260",
                  "13955234 65 17904481058494131955",
                  "14178000 15 18340767169047076831",
                  "14955137 171 17836642294824405490",
                  "15420108 30 17838379299484160593",
                  "17357779 13 18199444645731746103",
                  "1813 80 18410571820525565282",
                  "20600515 1 18200882781519070121",
                  "21033648 29 17621311339459982856",
                  "21120745 212 18340783584596659588",
                  "21202864 24 18123759642838113472",
                  "21304303 172 18343302548445333155",
                  "21304303 282 17109824074440884238",
                  "21344244 78 18200025295757298811",
                  "21452121 199 18338514256520103979",
                  "21524375 3 17326051754726405466",
                  "22112679 90 18190202125550848150",
                  "23419403 2 17979877748590256081",
                  "23559900 14 18123179375682874579",
                  "23598288 3 17826252712900210238",
                  "394222 165 17325754276627645243",
                  "5265222 85 17689183131470862006",
                  "6442390 28 17620476805064027576",
                  "6443956 14 18267574878919619723",
                  "7364860 26 17978506760638116063",
                  "7399639 24 18129922560711493162",
                  "7471813 234 18199461233401858295",
                  "7808743 9 18120943807187962468",
                  "81228 2 18336827485540426210",
                  "84936 182 17692251155136509735",
                  "9925002 15 18337689524031231908"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 45848, 10, -2 },
                  { 682, 10, -2 },
                  { 555, 10, -2 },
                  { 148, 10, -2 },
                  { 212, 10, -2 },
                  { 513, 10, -2 },
                  { 18, 10, -2 },
                  { -963, 10, -2 },
                  { 91, 10, -2 },
                  { -455, 10, -2 },
                  { -155, 10, -2 },
                  { 18, 10, -2 },
                  { 92, 10, -2 },
                  { -17, 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 { 975242, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2546, 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 {
              5,
              24,
              8,
              6,
              28,
              31,
              33,
              27,
              17,
              4,
              11,
              40,
              26,
              2,
              37,
              14,
              22,
              9,
              10,
              15,
              25,
              1,
              19,
              23,
              30,
              39,
              16,
              13,
              41,
              21,
              42,
              18,
              36,
              29,
              32,
              3,
              7,
              20,
              38,
              34,
              12,
              35
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "34",
          "1 -0.18",
          "10 -0.14",
          "11 -0.14",
          "12 0.41",
          "13 -0.15",
          "14 0.18",
          "15 0.08",
          "16 -0.15",
          "17 -0.15",
          "18 0.08",
          "19 -0.29",
          "2 -0.53",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.3",
          "3 -0.53",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.81",
          "40 0.45",
          "41 0.45",
          "42 0.15",
          "43 0.15",
          "5 0.29",
          "6 0.27",
          "7 -0.14",
          "8 0.27",
          "9 0.14"
        }
      },
      {
        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 { 4, 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 2 donor",
          "1 23 hydrophobe",
          "1 3 donor",
          "1 4 cation",
          "6 11 16 17 20 21 22 rings",
          "6 7 10 13 14 15 18 rings",
          "7 4 5 6 7 8 9 10 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 31
    }
  }
}