PC-Compounds ::= {
  {
    id {
      id cid 55653944
    },
    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 {
        s,
        f,
        f,
        f,
        o,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        17,
        17,
        18,
        18,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        25,
        26,
        27,
        28
      },
      aid2 {
        19,
        28,
        24,
        28,
        28,
        12,
        18,
        16,
        10,
        16,
        34,
        19,
        27,
        11,
        12,
        13,
        11,
        14,
        29,
        30,
        31,
        15,
        32,
        15,
        33,
        35,
        17,
        19,
        20,
        21,
        22,
        23,
        36,
        24,
        37,
        25,
        38,
        27,
        39,
        26,
        26,
        40,
        41,
        42,
        43
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        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,
          36,
          37,
          38,
          39,
          40,
          41,
          42,
          43
        },
        conformers {
          {
            x {
              { 37632, 10, -4 },
              { -69491, 10, -4 },
              { 581, 10, -2 },
              { 51421, 10, -4 },
              { -35631, 10, -4 },
              { 12314, 10, -4 },
              { 1676, 10, -3 },
              { 55408, 10, -4 },
              { -18807, 10, -4 },
              { 4479, 10, -4 },
              { -6532, 10, -4 },
              { -30578, 10, -4 },
              { -2007, 10, -3 },
              { 3215, 10, -4 },
              { -906, 10, -3 },
              { 19904, 10, -4 },
              { 33904, 10, -4 },
              { -46762, 10, -4 },
              { 42666, 10, -4 },
              { 38514, 10, -4 },
              { -52575, 10, -4 },
              { -52285, 10, -4 },
              { 51562, 10, -4 },
              { -63911, 10, -4 },
              { -63619, 10, -4 },
              { -69434, 10, -4 },
              { 59535, 10, -4 },
              { 53338, 10, -4 },
              { -6231, 10, -4 },
              { -2734, 10, -3 },
              { -38234, 10, -4 },
              { -2957, 10, -3 },
              { 1171, 10, -3 },
              { 24289, 10, -4 },
              { -10045, 10, -4 },
              { 32059, 10, -4 },
              { -48818, 10, -4 },
              { -47799, 10, -4 },
              { 55367, 10, -4 },
              { -67919, 10, -4 },
              { -78259, 10, -4 },
              { 69787, 10, -4 },
              { 60919, 10, -4 }
            },
            y {
              { 19773, 10, -4 },
              { 23446, 10, -4 },
              { 11631, 10, -4 },
              { 31874, 10, -4 },
              { -5492, 10, -4 },
              { 6382, 10, -4 },
              { -15412, 10, -4 },
              { 9323, 10, -4 },
              { -15221, 10, -4 },
              { -1959, 10, -3 },
              { -11036, 10, -4 },
              { -6075, 10, -4 },
              { -27962, 10, -4 },
              { -32331, 10, -4 },
              { -36515, 10, -4 },
              { -3094, 10, -4 },
              { -1718, 10, -4 },
              { 2235, 10, -4 },
              { 7957, 10, -4 },
              { -10559, 10, -4 },
              { 9045, 10, -4 },
              { 3287, 10, -4 },
              { -947, 10, -3 },
              { 16905, 10, -4 },
              { 1115, 10, -3 },
              { 17958, 10, -4 },
              { 551, 10, -4 },
              { 22957, 10, -4 },
              { -106, 10, -3 },
              { 3857, 10, -4 },
              { -9899, 10, -4 },
              { -3138, 10, -3 },
              { -39104, 10, -4 },
              { -22229, 10, -4 },
              { -46437, 10, -4 },
              { -18309, 10, -4 },
              { 8742, 10, -4 },
              { -1996, 10, -4 },
              { -16242, 10, -4 },
              { 11971, 10, -4 },
              { 24079, 10, -4 },
              { 1825, 10, -4 },
              { 27045, 10, -4 }
            },
            z {
              { -6644, 10, -4 },
              { -13267, 10, -4 },
              { -20787, 10, -4 },
              { -25087, 10, -4 },
              { 3599, 10, -4 },
              { 739, 10, -3 },
              { -235, 10, -4 },
              { 10121, 10, -4 },
              { -10111, 10, -4 },
              { -5372, 10, -4 },
              { -4973, 10, -4 },
              { -9683, 10, -4 },
              { -15649, 10, -4 },
              { -1091, 10, -3 },
              { -1605, 10, -3 },
              { 5658, 10, -4 },
              { 10462, 10, -4 },
              { 5631, 10, -4 },
              { 5814, 10, -4 },
              { 20154, 10, -4 },
              { -5065, 10, -4 },
              { 18398, 10, -4 },
              { 24834, 10, -4 },
              { -2996, 10, -4 },
              { 20467, 10, -4 },
              { 977, 10, -3 },
              { 19544, 10, -4 },
              { -15011, 10, -4 },
              { -818, 10, -4 },
              { -13076, 10, -4 },
              { -16561, 10, -4 },
              { -19671, 10, -4 },
              { -11287, 10, -4 },
              { -92, 10, -3 },
              { -20358, 10, -4 },
              { 24202, 10, -4 },
              { -15231, 10, -4 },
              { 26767, 10, -4 },
              { 32394, 10, -4 },
              { 30407, 10, -4 },
              { 11378, 10, -4 },
              { 2286, 10, -3 },
              { -8278, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value sval "0351363800000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 857471, 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 { 35522, 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 {
                  "11475781 23 17203326732656881736",
                  "1200032 147 18116170998920789052",
                  "12107183 9 18200013059532953770",
                  "12342043 65 15141507040604844306",
                  "12390115 104 17988368147922177215",
                  "12422481 6 18187077326342268085",
                  "12596602 18 17385445419108006433",
                  "12616971 3 18113888395306335034",
                  "13726171 33 18053679237359441420",
                  "13782708 43 14490735850651214592",
                  "14294032 229 18058458767440474503",
                  "14840074 17 18334866038675393077",
                  "14904385 31 18339075995878959845",
                  "14931854 50 16630521792281332041",
                  "14950920 106 17095512981232951681",
                  "15183329 4 15769785619192059541",
                  "15238133 3 18272645779644849170",
                  "15338160 23 18043823193531797883",
                  "15348495 7 17167865266204942641",
                  "16992779 147 17458913772775382028",
                  "1768 23 18337116751561282204",
                  "18222031 100 11891335348281040459",
                  "21298829 104 17774436076259237641",
                  "21315759 148 15357965755612480044",
                  "21585480 29 16299528251523043363",
                  "21585481 104 14117528606319303929",
                  "21774942 28 15913044270751776626",
                  "22122407 14 18040722458740225025",
                  "23559900 14 17274548736828870934",
                  "23929065 36 17128137802402349951",
                  "249057 25 18264189469611684318",
                  "2748736 6 18131061611501864297",
                  "2838139 119 16917061123564942435",
                  "312425 54 16153427225541948897",
                  "3178227 256 17095514077504433322",
                  "38570 142 17969237779680776684",
                  "397830 11 16081088199202487877",
                  "4058900 60 18269570368302434187",
                  "4258327 124 18408884062678186853",
                  "437795 70 15984562038845427984",
                  "5104073 3 18192408957368610146",
                  "5385378 56 18059290946717167075",
                  "57724786 102 18186517730963974590",
                  "59682541 52 15625950798128586956",
                  "6034566 193 18411702127801434183",
                  "6058803 2 18120915460188368906",
                  "7970288 3 11963392934050943777"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 53655, 10, -2 },
                  { 1925, 10, -2 },
                  { 346, 10, -2 },
                  { 232, 10, -2 },
                  { 1342, 10, -2 },
                  { 283, 10, -2 },
                  { 5, 10, -2 },
                  { -1916, 10, -2 },
                  { 334, 10, -2 },
                  { 93, 10, -2 },
                  { -248, 10, -2 },
                  { -331, 10, -2 },
                  { -106, 10, -2 },
                  { -353, 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 { 1145114, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2997, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.01.18"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              43,
              83,
              84,
              54,
              102,
              86,
              51,
              12,
              64,
              101,
              82,
              20,
              40,
              81,
              59,
              45,
              103,
              100,
              98,
              16,
              87,
              26,
              91,
              65,
              10,
              60,
              52,
              85,
              63,
              95,
              76,
              99,
              30,
              50,
              69,
              28,
              68,
              89,
              90,
              55,
              80,
              61,
              79,
              66,
              29,
              47,
              33,
              77,
              73,
              25,
              56,
              57,
              94,
              96,
              5,
              22,
              71,
              48,
              74,
              78,
              72,
              88,
              6,
              44,
              27,
              7,
              39,
              62,
              42,
              15,
              34,
              37,
              53,
              70,
              41,
              49,
              67,
              92,
              13,
              93,
              17,
              35,
              46,
              4,
              75,
              97,
              11,
              38,
              36,
              21,
              32,
              58,
              9,
              8,
              23,
              24,
              1,
              19,
              31,
              3,
              14,
              18
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "40",
          "1 -0.33",
          "10 0.12",
          "11 -0.15",
          "12 0.42",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 0.54",
          "17 0.09",
          "18 0.08",
          "19 0.41",
          "2 -0.19",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.19",
          "25 -0.15",
          "26 -0.15",
          "27 0.16",
          "28 0.91",
          "29 0.15",
          "3 -0.34",
          "32 0.15",
          "33 0.15",
          "34 0.37",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.34",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "5 -0.36",
          "6 -0.57",
          "7 -0.55",
          "8 -0.62",
          "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 { 8, 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 5 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "1 8 acceptor",
          "6 18 21 22 24 25 26 rings",
          "6 8 17 19 20 23 27 rings",
          "6 9 10 11 13 14 15 rings"
        }
      }
    },
    count {
      heavy-atom 28,
      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
    }
  }
}