PC-Compounds ::= {
  {
    id {
      id cid 56642952
    },
    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
      },
      element {
        s,
        o,
        o,
        o,
        n,
        n,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        12,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        18,
        18,
        19,
        19,
        19,
        21,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        16,
        23,
        7,
        19,
        10,
        20,
        6,
        14,
        31,
        20,
        32,
        17,
        10,
        11,
        14,
        12,
        13,
        15,
        12,
        13,
        24,
        25,
        26,
        27,
        28,
        29,
        30,
        17,
        18,
        21,
        22,
        33,
        20,
        34,
        35,
        36,
        37,
        38,
        23,
        39,
        40
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single
      }
    },
    stereo {
      planar {
        left 7,
        ltop -1,
        lbottom 2,
        right 17,
        rtop 16,
        rbottom 21,
        parity same,
        type planar
      },
      planar {
        left 8,
        ltop 10,
        lbottom 11,
        right 14,
        rtop 27,
        rbottom 5,
        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
        },
        conformers {
          {
            x {
              { -64056, 10, -4 },
              { -25552, 10, -4 },
              { 48828, 10, -4 },
              { -275, 10, -4 },
              { 20991, 10, -4 },
              { 8049, 10, -4 },
              { -37908, 10, -4 },
              { 43576, 10, -4 },
              { 71052, 10, -4 },
              { 52587, 10, -4 },
              { 49087, 10, -4 },
              { 66789, 10, -4 },
              { 62017, 10, -4 },
              { 30695, 10, -4 },
              { 85277, 10, -4 },
              { -6153, 10, -3 },
              { -47674, 10, -4 },
              { -73326, 10, -4 },
              { -15499, 10, -4 },
              { -1905, 10, -4 },
              { -45671, 10, -4 },
              { -84586, 10, -4 },
              { -80968, 10, -4 },
              { 42783, 10, -4 },
              { 73451, 10, -4 },
              { 65962, 10, -4 },
              { 26949, 10, -4 },
              { 91423, 10, -4 },
              { 85802, 10, -4 },
              { 89785, 10, -4 },
              { 22973, 10, -4 },
              { 6578, 10, -4 },
              { -74057, 10, -4 },
              { -17507, 10, -4 },
              { -15313, 10, -4 },
              { -47672, 10, -4 },
              { -3555, 10, -3 },
              { -52503, 10, -4 },
              { -94821, 10, -4 },
              { -87447, 10, -4 }
            },
            y {
              { 14308, 10, -4 },
              { -5415, 10, -4 },
              { 23022, 10, -4 },
              { -14549, 10, -4 },
              { -735, 10, -4 },
              { 3835, 10, -4 },
              { 984, 10, -4 },
              { 2933, 10, -4 },
              { -3595, 10, -4 },
              { 12351, 10, -4 },
              { -9405, 10, -4 },
              { 8068, 10, -4 },
              { -12456, 10, -4 },
              { 63, 10, -2 },
              { -8162, 10, -4 },
              { -604, 10, -4 },
              { -5887, 10, -4 },
              { -6114, 10, -4 },
              { 2615, 10, -4 },
              { -3828, 10, -4 },
              { -19105, 10, -4 },
              { 2014, 10, -4 },
              { 13425, 10, -4 },
              { -16399, 10, -4 },
              { 14772, 10, -4 },
              { -21764, 10, -4 },
              { 1565, 10, -3 },
              { -931, 10, -4 },
              { -17686, 10, -4 },
              { -9511, 10, -4 },
              { -9595, 10, -4 },
              { 12585, 10, -4 },
              { -15525, 10, -4 },
              { 3891, 10, -4 },
              { 12433, 10, -4 },
              { -27252, 10, -4 },
              { -20236, 10, -4 },
              { -19968, 10, -4 },
              { -391, 10, -4 },
              { 21285, 10, -4 }
            },
            z {
              { -5983, 10, -4 },
              { -33, 10, -4 },
              { 10618, 10, -4 },
              { 1549, 10, -4 },
              { -9313, 10, -4 },
              { -9973, 10, -4 },
              { -181, 10, -3 },
              { -1487, 10, -4 },
              { 2172, 10, -4 },
              { 5894, 10, -4 },
              { -6659, 10, -4 },
              { 73, 10, -2 },
              { -4927, 10, -4 },
              { -3028, 10, -4 },
              { 3436, 10, -4 },
              { 2046, 10, -4 },
              { 3327, 10, -4 },
              { 655, 10, -3 },
              { -5847, 10, -4 },
              { -4219, 10, -4 },
              { 10475, 10, -4 },
              { 3364, 10, -4 },
              { -3451, 10, -4 },
              { -1204, 10, -3 },
              { 12623, 10, -4 },
              { -8882, 10, -4 },
              { 1052, 10, -4 },
              { 8908, 10, -4 },
              { 8823, 10, -4 },
              { -6455, 10, -4 },
              { -13782, 10, -4 },
              { -14889, 10, -4 },
              { 11843, 10, -4 },
              { -1655, 10, -3 },
              { -97, 10, -3 },
              { 3454, 10, -4 },
              { 14421, 10, -4 },
              { 18966, 10, -4 },
              { 5929, 10, -4 },
              { -7067, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.02.08"
                },
                value sval "03604D8800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 469294, 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 { 37058, 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 {
                  "10 15 18411981390210772796",
                  "100830 39 18261391092745564229",
                  "10162869 55 16988832891270355380",
                  "10299344 5 14129059214254959137",
                  "10666366 153 18201165352033994124",
                  "11315181 36 17847064389967198403",
                  "11638347 137 18411140229366303403",
                  "12082328 90 7853586703277330675",
                  "125118 31 18413393133277065217",
                  "13685833 64 11386365941606062613",
                  "13885169 127 18260548896850028989",
                  "14123256 10 13614522956843632705",
                  "14251764 18 14490190501167731933",
                  "14251764 46 18410293601107132670",
                  "14344974 52 9943510931118130370",
                  "14933364 13 18410293614134511261",
                  "15183329 4 14345792760125976817",
                  "15301273 46 18186518795609338237",
                  "15348495 7 18337392771897625144",
                  "15419008 47 18334850606642108029",
                  "20157964 124 17632863014536877262",
                  "20281389 69 18413109459508726877",
                  "21150785 3 11096165244896571255",
                  "21792934 111 18201431476508055304",
                  "220451 1 14707207746729080193",
                  "22224240 67 18413670218934109327",
                  "22956985 138 15721894101976553626",
                  "23035841 295 16225767428327453371",
                  "246663 6 14490192699990481802",
                  "28498 318 18411700959354213782",
                  "4073 2 17894919584560602234",
                  "4093350 32 18337107869632828523",
                  "4325135 7 12319734765265697641",
                  "5219985 9 15429753986175563455",
                  "636775 8 13038890159395180533",
                  "6441014 3 15579818813118648595"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 44463, 10, -2 },
                  { 3051, 10, -2 },
                  { 154, 10, -2 },
                  { 92, 10, -2 },
                  { 976, 10, -2 },
                  { 15, 10, -2 },
                  { -4, 10, -2 },
                  { 21, 10, -1 },
                  { -463, 10, -2 },
                  { 1, 10, -1 },
                  { -33, 10, -2 },
                  { -32, 10, -2 },
                  { 6, 10, -2 },
                  { 198, 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 { 912992, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2556, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.02.08"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              70,
              111,
              85,
              68,
              51,
              112,
              107,
              100,
              42,
              132,
              93,
              95,
              121,
              90,
              130,
              102,
              120,
              46,
              128,
              66,
              7,
              114,
              91,
              65,
              108,
              94,
              59,
              47,
              127,
              109,
              52,
              98,
              133,
              84,
              67,
              104,
              20,
              105,
              131,
              36,
              113,
              53,
              37,
              123,
              56,
              38,
              33,
              115,
              103,
              22,
              26,
              55,
              122,
              11,
              58,
              72,
              48,
              129,
              89,
              81,
              32,
              101,
              92,
              10,
              64,
              24,
              78,
              17,
              40,
              79,
              28,
              60,
              69,
              21,
              124,
              80,
              62,
              119,
              74,
              9,
              3,
              86,
              106,
              30,
              76,
              126,
              117,
              116,
              19,
              110,
              23,
              87,
              41,
              15,
              83,
              125,
              16,
              35,
              97,
              44,
              31,
              18,
              73,
              39,
              25,
              45,
              29,
              75,
              34,
              82,
              12,
              61,
              99,
              27,
              43,
              49,
              6,
              5,
              118,
              13,
              57,
              4,
              71,
              88,
              63,
              2,
              14,
              8,
              77,
              54,
              96,
              50
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "32",
          "1 -0.08",
          "10 0.54",
          "11 -0.15",
          "12 -0.14",
          "13 -0.15",
          "14 -0.05",
          "15 0.14",
          "16 -0.05",
          "17 0.47",
          "18 -0.15",
          "19 0.34",
          "2 -0.22",
          "20 0.57",
          "21 0.06",
          "22 -0.15",
          "23 -0.11",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "3 -0.57",
          "31 0.4",
          "32 0.37",
          "33 0.15",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "5 -0.52",
          "6 -0.41",
          "7 -0.51",
          "8 0.01",
          "9 -0.14"
        }
      },
      {
        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 { 7, 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 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 donor",
          "1 7 acceptor",
          "5 1 16 18 22 23 rings",
          "6 8 9 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 2,
      bond-chiral-def 2,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 62
    }
  }
}