PC-Compounds ::= {
  {
    id {
      id cid 10765602
    },
    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,
        44,
        45,
        46,
        47
      },
      element {
        s,
        o,
        n,
        n,
        c,
        c,
        c,
        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,
        h
      },
      charge {
        {
          aid 4,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        15,
        16,
        17,
        18,
        18,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        26
      },
      aid2 {
        14,
        17,
        7,
        8,
        5,
        6,
        9,
        13,
        14,
        20,
        7,
        27,
        28,
        8,
        29,
        30,
        31,
        32,
        33,
        34,
        10,
        11,
        15,
        35,
        16,
        36,
        15,
        16,
        18,
        17,
        21,
        19,
        37,
        38,
        22,
        19,
        39,
        40,
        25,
        41,
        42,
        23,
        43,
        24,
        44,
        24,
        45,
        46,
        26,
        47
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        triple,
        single
      }
    },
    stereo {
      planar {
        left 18,
        ltop 12,
        lbottom 39,
        right 19,
        rtop 40,
        rbottom 14,
        parity opposite,
        type planar
      }
    },
    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,
          44,
          45,
          46,
          47
        },
        conformers {
          {
            x {
              { 32357, 10, -4 },
              { -81348, 10, -4 },
              { -53707, 10, -4 },
              { 34776, 10, -4 },
              { -58716, 10, -4 },
              { -63064, 10, -4 },
              { -72559, 10, -4 },
              { -76679, 10, -4 },
              { -39922, 10, -4 },
              { -30946, 10, -4 },
              { -34592, 10, -4 },
              { -12145, 10, -4 },
              { 47655, 10, -4 },
              { 25799, 10, -4 },
              { -17198, 10, -4 },
              { -20843, 10, -4 },
              { 48331, 10, -4 },
              { 2191, 10, -4 },
              { 117, 10, -2 },
              { 31627, 10, -4 },
              { 59264, 10, -4 },
              { 60613, 10, -4 },
              { 71537, 10, -4 },
              { 72187, 10, -4 },
              { 3178, 10, -3 },
              { 31901, 10, -4 },
              { -59285, 10, -4 },
              { -52092, 10, -4 },
              { -64119, 10, -4 },
              { -59468, 10, -4 },
              { -76815, 10, -4 },
              { -72113, 10, -4 },
              { -76258, 10, -4 },
              { -83984, 10, -4 },
              { -34678, 10, -4 },
              { -41052, 10, -4 },
              { -1087, 10, -3 },
              { -17087, 10, -4 },
              { 5061, 10, -4 },
              { 8784, 10, -4 },
              { 21888, 10, -4 },
              { 38647, 10, -4 },
              { 59146, 10, -4 },
              { 61203, 10, -4 },
              { 80683, 10, -4 },
              { 81844, 10, -4 },
              { 3201, 10, -3 }
            },
            y {
              { -17637, 10, -4 },
              { 38, 10, -2 },
              { -532, 10, -4 },
              { 5061, 10, -4 },
              { 11408, 10, -4 },
              { -11817, 10, -4 },
              { 15005, 10, -4 },
              { -6981, 10, -4 },
              { -2897, 10, -4 },
              { 644, 10, -3 },
              { -14682, 10, -4 },
              { -7647, 10, -4 },
              { 265, 10, -4 },
              { -3122, 10, -4 },
              { 4089, 10, -4 },
              { -17032, 10, -4 },
              { -12432, 10, -4 },
              { -10098, 10, -4 },
              { -551, 10, -4 },
              { 18083, 10, -4 },
              { 6917, 10, -4 },
              { -18989, 10, -4 },
              { 414, 10, -4 },
              { -1233, 10, -3 },
              { 28406, 10, -4 },
              { 36858, 10, -4 },
              { 9209, 10, -4 },
              { 20033, 10, -4 },
              { -16118, 10, -4 },
              { -19626, 10, -4 },
              { 23156, 10, -4 },
              { 1837, 10, -3 },
              { -3749, 10, -4 },
              { -15105, 10, -4 },
              { 15581, 10, -4 },
              { -22161, 10, -4 },
              { 1157, 10, -3 },
              { -2622, 10, -3 },
              { -20467, 10, -4 },
              { 9838, 10, -4 },
              { 17873, 10, -4 },
              { 20631, 10, -4 },
              { 16863, 10, -4 },
              { -28905, 10, -4 },
              { 5369, 10, -4 },
              { -17186, 10, -4 },
              { 44352, 10, -4 }
            },
            z {
              { -6996, 10, -4 },
              { 2403, 10, -4 },
              { -269, 10, -4 },
              { 3396, 10, -4 },
              { 6677, 10, -4 },
              { -829, 10, -4 },
              { 1401, 10, -4 },
              { -5699, 10, -4 },
              { -226, 10, -4 },
              { -5778, 10, -4 },
              { 5368, 10, -4 },
              { -141, 10, -4 },
              { 2608, 10, -4 },
              { -1205, 10, -4 },
              { -5736, 10, -4 },
              { 541, 10, -3 },
              { -2993, 10, -4 },
              { -99, 10, -4 },
              { -1522, 10, -4 },
              { 8886, 10, -4 },
              { 6799, 10, -4 },
              { -4631, 10, -4 },
              { 5184, 10, -4 },
              { -44, 10, -3 },
              { -1523, 10, -4 },
              { -10045, 10, -4 },
              { 1741, 10, -3 },
              { 5363, 10, -4 },
              { 9207, 10, -4 },
              { -7632, 10, -4 },
              { 7339, 10, -4 },
              { -9028, 10, -4 },
              { -16172, 10, -4 },
              { -5032, 10, -4 },
              { -10347, 10, -4 },
              { 9897, 10, -4 },
              { -10416, 10, -4 },
              { 9851, 10, -4 },
              { 1503, 10, -4 },
              { -2617, 10, -4 },
              { 13917, 10, -4 },
              { 16897, 10, -4 },
              { 11129, 10, -4 },
              { -9001, 10, -4 },
              { 8335, 10, -4 },
              { -1601, 10, -4 },
              { -1761, 10, -3 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "00A4452200000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 830036, 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 { 35594, 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 {
                  "10050765 1 18192152822081656015",
                  "10162869 55 18200582692380887599",
                  "10411042 1 18126005959065888142",
                  "11315181 36 17918275338740426155",
                  "11421498 54 14851872622659385820",
                  "11475781 23 14548473362404868433",
                  "11578080 2 15793161370750936436",
                  "11719270 70 17632577128471160798",
                  "12107698 1 18410292493037426644",
                  "12166972 35 18272369780641171504",
                  "12236239 1 17274820255137998790",
                  "13885169 127 18342457011350448867",
                  "14118638 360 11815909941637442159",
                  "14170010 4 18342455954941526832",
                  "14251764 18 18412262830780265751",
                  "14251764 46 18409448080986960746",
                  "14341114 176 18411702093272916128",
                  "14933364 13 18342175557706143371",
                  "15183329 4 18341332210533475219",
                  "15348495 7 18114471170633635923",
                  "15361156 5 18114189690945408166",
                  "15419008 47 17748818610082225725",
                  "15439362 3 18119251912249555780",
                  "16120349 18 18201712999277811432",
                  "21033648 29 17987781004575694458",
                  "21133410 127 17534053344317709605",
                  "21150785 3 14117796921089080811",
                  "21315759 40 17847061103821415915",
                  "21315763 28 18412262857335949095",
                  "21344244 181 13190335722277972976",
                  "221357 26 18408321073453140588",
                  "23559900 14 18410851096747487442",
                  "249057 25 17917723408966562273",
                  "249057 3 18413670222954601054",
                  "3004659 81 18411416215422120536",
                  "3103668 31 18042965363935363444",
                  "335352 9 18410294722541970598",
                  "335507 130 18059573629270557359",
                  "3411729 13 17970347238733040876",
                  "34797466 226 11818994063569783458",
                  "397830 11 17678188289959147673",
                  "4073 2 18188493587455673690",
                  "4325135 7 18131630089241641239",
                  "5104073 3 17969224602019590137",
                  "59755656 215 18114180809032628946",
                  "59755656 520 18261386763523959483",
                  "99344 41 18201438056545691223"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 52309, 10, -2 },
                  { 235, 10, -1 },
                  { 253, 10, -2 },
                  { 83, 10, -2 },
                  { 2307, 10, -2 },
                  { 23, 10, -1 },
                  { 2, 10, -2 },
                  { -141, 10, -2 },
                  { -127, 10, -2 },
                  { -301, 10, -2 },
                  { 51, 10, -2 },
                  { -25, 10, -2 },
                  { 15, 10, -2 },
                  { 13, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 1121396, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2901, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              11,
              14,
              12,
              9,
              15,
              17,
              10,
              2,
              16,
              5,
              6,
              4,
              13,
              7,
              3,
              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 {
          "37",
          "1 -0.08",
          "10 -0.15",
          "11 -0.15",
          "12 0.03",
          "13 0.33",
          "14 0.33",
          "15 -0.15",
          "16 -0.15",
          "17 0.04",
          "18 -0.18",
          "19 -0.11",
          "2 -0.56",
          "20 0.71",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 -0.2",
          "26 -0.18",
          "3 -0.84",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.18",
          "40 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.18",
          "5 0.37",
          "6 0.37",
          "7 0.28",
          "8 0.28",
          "9 0.1"
        }
      },
      {
        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 { 52, 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 26 hydrophobe",
          "1 3 cation",
          "5 1 4 13 14 17 rings",
          "6 13 17 21 22 23 24 rings",
          "6 2 3 5 6 7 8 rings",
          "6 9 10 11 12 15 16 rings"
        }
      }
    },
    count {
      heavy-atom 26,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}