PC-Compounds ::= {
  {
    id {
      id cid 69749485
    },
    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
      },
      element {
        cl,
        o,
        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,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        18
      },
      aid2 {
        17,
        12,
        12,
        14,
        30,
        13,
        33,
        34,
        6,
        7,
        11,
        12,
        9,
        19,
        20,
        10,
        21,
        22,
        9,
        10,
        13,
        23,
        24,
        25,
        26,
        27,
        14,
        15,
        28,
        29,
        16,
        17,
        31,
        18,
        32,
        18,
        35
      },
      order {
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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,
          29,
          30,
          31,
          32,
          33,
          34,
          35
        },
        conformers {
          {
            x {
              { 41531, 10, -4 },
              { -11988, 10, -4 },
              { 11132, 10, -4 },
              { -51742, 10, -4 },
              { -2389, 10, -4 },
              { -8424, 10, -4 },
              { -9645, 10, -4 },
              { -3025, 10, -3 },
              { -23671, 10, -4 },
              { -24874, 10, -4 },
              { 12458, 10, -4 },
              { -2222, 10, -4 },
              { -45449, 10, -4 },
              { 19742, 10, -4 },
              { 19043, 10, -4 },
              { 33536, 10, -4 },
              { 33012, 10, -4 },
              { 40199, 10, -4 },
              { -4227, 10, -4 },
              { -5711, 10, -4 },
              { -7069, 10, -4 },
              { -6287, 10, -4 },
              { -27713, 10, -4 },
              { -26648, 10, -4 },
              { -27244, 10, -4 },
              { -29068, 10, -4 },
              { -27917, 10, -4 },
              { -49249, 10, -4 },
              { -48311, 10, -4 },
              { 14251, 10, -4 },
              { 13448, 10, -4 },
              { 39043, 10, -4 },
              { -49443, 10, -4 },
              { -61873, 10, -4 },
              { 51062, 10, -4 }
            },
            y {
              { -27736, 10, -4 },
              { 25456, 10, -4 },
              { 2213, 10, -3 },
              { -1307, 10, -3 },
              { 2543, 10, -4 },
              { -1937, 10, -4 },
              { -3559, 10, -4 },
              { -7978, 10, -4 },
              { -888, 10, -4 },
              { -2482, 10, -4 },
              { -558, 10, -4 },
              { 18109, 10, -4 },
              { -6562, 10, -4 },
              { 11258, 10, -4 },
              { -12738, 10, -4 },
              { 11514, 10, -4 },
              { -12768, 10, -4 },
              { -736, 10, -4 },
              { 3936, 10, -4 },
              { -12391, 10, -4 },
              { -14197, 10, -4 },
              { 1202, 10, -4 },
              { -18659, 10, -4 },
              { 9663, 10, -4 },
              { -5292, 10, -4 },
              { -7969, 10, -4 },
              { 7979, 10, -4 },
              { -11012, 10, -4 },
              { 4018, 10, -4 },
              { 3174, 10, -3 },
              { -22001, 10, -4 },
              { 20813, 10, -4 },
              { -23, 10, -1 },
              { -12482, 10, -4 },
              { -846, 10, -4 }
            },
            z {
              { -457, 10, -4 },
              { 376, 10, -4 },
              { 1266, 10, -4 },
              { 8121, 10, -4 },
              { -624, 10, -4 },
              { -14039, 10, -4 },
              { 11483, 10, -4 },
              { -2626, 10, -4 },
              { -14505, 10, -4 },
              { 10623, 10, -4 },
              { -11, 10, -3 },
              { 374, 10, -4 },
              { -3263, 10, -4 },
              { 988, 10, -4 },
              { -569, 10, -4 },
              { 1663, 10, -4 },
              { 95, 10, -4 },
              { 1203, 10, -4 },
              { -22312, 10, -4 },
              { -16033, 10, -4 },
              { 12393, 10, -4 },
              { 2079, 10, -3 },
              { -32, 10, -2 },
              { -1472, 10, -3 },
              { -23895, 10, -4 },
              { 19138, 10, -4 },
              { 11879, 10, -4 },
              { -12529, 10, -4 },
              { -3313, 10, -4 },
              { 2025, 10, -4 },
              { -1426, 10, -4 },
              { 2516, 10, -4 },
              { 8118, 10, -4 },
              { 7194, 10, -4 },
              { 1713, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "04284AED00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 431589, 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 { 35613, 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 {
                  "10618630 7 18410292488979524420",
                  "11471102 20 18337387248590963092",
                  "12032990 46 18408322172463446038",
                  "12236239 1 17632581590524734747",
                  "12553582 1 18271798030267930198",
                  "13134695 92 18272083955026210761",
                  "13140716 1 17981033434617568728",
                  "13296908 3 18338511941965293550",
                  "13544653 18 18261118464910294403",
                  "13581323 91 16487257681259019199",
                  "13583140 156 14619944873516112114",
                  "14115302 16 17676497171559741327",
                  "14252887 29 18409167744260687610",
                  "15375462 189 17988920102268177616",
                  "15375462 478 17989212564029811233",
                  "15848702 151 18410857668190017755",
                  "16945 1 18339639044573976084",
                  "1813 80 18201170866508192868",
                  "18186145 218 17677040257405249013",
                  "18785283 64 17827076517476706237",
                  "200 152 18411976957762195250",
                  "20645477 70 18334855030452472130",
                  "20871998 22 18412545392557606708",
                  "21267235 1 18412833477731897358",
                  "21296965 67 18411134723265416729",
                  "21501502 16 18339085869913450960",
                  "221490 88 18338232666175297254",
                  "23175994 123 18187367636304031093",
                  "23184049 59 18201721777515406279",
                  "23526113 38 18040715900218967569",
                  "23557571 272 17168136849740062844",
                  "23559900 14 18262791870532177690",
                  "2748010 2 18268699525123292924",
                  "2871803 45 18261391118187754874",
                  "312423 11 18339934710122385990",
                  "3323516 105 18187359939337761635",
                  "33824 294 18409447020657501122",
                  "465052 167 18271533073682971703",
                  "474 4 17628343085217559504",
                  "4990 188 17749383789160102163",
                  "5104073 3 18198615550214750498",
                  "76465 3 18337106740451749914",
                  "77492 1 17632578296290028582",
                  "83771 10 18410573980867033367"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 35647, 10, -2 },
                  { 821, 10, -2 },
                  { 224, 10, -2 },
                  { 102, 10, -2 },
                  { 313, 10, -2 },
                  { 33, 10, -2 },
                  { 13, 10, -2 },
                  { -538, 10, -2 },
                  { -67, 10, -2 },
                  { -177, 10, -2 },
                  { -1, 10, -1 },
                  { 81, 10, -2 },
                  { -14, 10, -2 },
                  { 3, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 762139, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1995, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              1,
              2
            }
          }
        }
      }
    },
    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 -0.18",
          "11 -0.14",
          "12 0.57",
          "13 0.27",
          "14 0.12",
          "15 -0.15",
          "16 -0.15",
          "17 0.18",
          "18 -0.15",
          "2 -0.57",
          "3 -0.55",
          "30 0.37",
          "31 0.15",
          "32 0.15",
          "33 0.36",
          "34 0.36",
          "35 0.15",
          "4 -0.99",
          "5 0.2"
        }
      },
      {
        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 { 22, 10, -1 }
      },
      {
        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 acceptor",
          "1 3 donor",
          "1 4 cation",
          "1 4 donor",
          "5 3 5 11 12 14 rings",
          "6 11 14 15 16 17 18 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 2
    }
  }
}