PC-Compounds ::= {
  {
    id {
      id cid 54683984
    },
    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,
        48
      },
      element {
        s,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        o,
        n,
        n,
        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
      },
      charge {
        {
          aid 8,
          value -1
        },
        {
          aid 11,
          value 1
        }
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        8,
        9,
        10,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        18,
        18,
        19,
        19,
        20,
        20,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        27,
        27,
        28,
        28,
        30,
        30,
        30,
        31,
        31,
        31
      },
      aid2 {
        6,
        7,
        12,
        24,
        17,
        41,
        16,
        21,
        30,
        21,
        11,
        11,
        13,
        16,
        18,
        29,
        44,
        45,
        14,
        15,
        32,
        17,
        21,
        19,
        20,
        17,
        22,
        23,
        27,
        33,
        28,
        34,
        25,
        35,
        26,
        36,
        25,
        26,
        37,
        38,
        29,
        39,
        29,
        40,
        31,
        42,
        43,
        46,
        47,
        48
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 13,
        above 10,
        top 14,
        bottom 15,
        below 32,
        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,
          44,
          45,
          46,
          47,
          48
        },
        conformers {
          {
            x {
              { 57714, 10, -4 },
              { -22227, 10, -4 },
              { 632, 10, -3 },
              { -34941, 10, -4 },
              { -42328, 10, -4 },
              { 60583, 10, -4 },
              { 66612, 10, -4 },
              { -19706, 10, -4 },
              { -21494, 10, -4 },
              { 2635, 10, -4 },
              { -19496, 10, -4 },
              { 56017, 10, -4 },
              { -9153, 10, -4 },
              { -19795, 10, -4 },
              { -11854, 10, -4 },
              { -837, 10, -4 },
              { -15328, 10, -4 },
              { 15567, 10, -4 },
              { -14104, 10, -4 },
              { -12132, 10, -4 },
              { -3359, 10, -3 },
              { 19163, 10, -4 },
              { 24934, 10, -4 },
              { 41492, 10, -4 },
              { 32125, 10, -4 },
              { 37896, 10, -4 },
              { -16635, 10, -4 },
              { -14663, 10, -4 },
              { -16915, 10, -4 },
              { -48039, 10, -4 },
              { -47821, 10, -4 },
              { -7869, 10, -4 },
              { -13894, 10, -4 },
              { -10419, 10, -4 },
              { 12221, 10, -4 },
              { 22456, 10, -4 },
              { 34701, 10, -4 },
              { 44988, 10, -4 },
              { -18332, 10, -4 },
              { -14813, 10, -4 },
              { -15901, 10, -4 },
              { -55153, 10, -4 },
              { -51016, 10, -4 },
              { 56334, 10, -4 },
              { 60447, 10, -4 },
              { -57684, 10, -4 },
              { -44735, 10, -4 },
              { -40563, 10, -4 }
            },
            y {
              { -4404, 10, -4 },
              { 3864, 10, -3 },
              { 33069, 10, -4 },
              { 9338, 10, -4 },
              { 27192, 10, -4 },
              { -4236, 10, -4 },
              { 2487, 10, -4 },
              { -52421, 10, -4 },
              { -46511, 10, -4 },
              { 15875, 10, -4 },
              { -43686, 10, -4 },
              { -20627, 10, -4 },
              { 10523, 10, -4 },
              { 19894, 10, -4 },
              { -3665, 10, -4 },
              { 2651, 10, -3 },
              { 28778, 10, -4 },
              { 11106, 10, -4 },
              { -7041, 10, -4 },
              { -13551, 10, -4 },
              { 19475, 10, -4 },
              { 5482, 10, -4 },
              { 11957, 10, -4 },
              { 1567, 10, -4 },
              { 714, 10, -4 },
              { 7189, 10, -4 },
              { -20301, 10, -4 },
              { -26811, 10, -4 },
              { -30186, 10, -4 },
              { 7626, 10, -4 },
              { -3981, 10, -4 },
              { 11911, 10, -4 },
              { 431, 10, -4 },
              { -11063, 10, -4 },
              { 4785, 10, -4 },
              { 15861, 10, -4 },
              { -3652, 10, -4 },
              { 781, 10, -3 },
              { -22566, 10, -4 },
              { -34243, 10, -4 },
              { 43414, 10, -4 },
              { 5571, 10, -4 },
              { 16783, 10, -4 },
              { -27943, 10, -4 },
              { -2333, 10, -3 },
              { -5542, 10, -4 },
              { -13185, 10, -4 },
              { -2176, 10, -4 }
            },
            z {
              { -5976, 10, -4 },
              { 15408, 10, -4 },
              { 18228, 10, -4 },
              { -13409, 10, -4 },
              { -657, 10, -4 },
              { -2025, 10, -3 },
              { 3267, 10, -4 },
              { 709, 10, -4 },
              { 21775, 10, -4 },
              { 2298, 10, -4 },
              { 9714, 10, -4 },
              { -885, 10, -4 },
              { -4618, 10, -4 },
              { 203, 10, -4 },
              { -871, 10, -4 },
              { 10838, 10, -4 },
              { 9085, 10, -4 },
              { 356, 10, -4 },
              { 12475, 10, -4 },
              { -10708, 10, -4 },
              { -4444, 10, -4 },
              { -11892, 10, -4 },
              { 10658, 10, -4 },
              { -3539, 10, -4 },
              { -1384, 10, -3 },
              { 8711, 10, -4 },
              { 15983, 10, -4 },
              { -7201, 10, -4 },
              { 6146, 10, -4 },
              { -18924, 10, -4 },
              { -2864, 10, -3 },
              { -15422, 10, -4 },
              { 20358, 10, -4 },
              { -21148, 10, -4 },
              { -20207, 10, -4 },
              { 20474, 10, -4 },
              { -23449, 10, -4 },
              { 16917, 10, -4 },
              { 26479, 10, -4 },
              { -15132, 10, -4 },
              { 21052, 10, -4 },
              { -10849, 10, -4 },
              { -24152, 10, -4 },
              { -809, 10, -3 },
              { 7981, 10, -4 },
              { -33095, 10, -4 },
              { -23571, 10, -4 },
              { -36637, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.09.13"
                },
                value sval "0342695000000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 706455, 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 { 60999, 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 {
                  "10119406 146 18269001886637104478",
                  "10190108 129 18408606955899883157",
                  "108634 29 17326575574003017423",
                  "10906281 52 17845670165709801752",
                  "11578080 2 17972314294208476997",
                  "11991303 11 17821727256480228191",
                  "12293681 25 17908686668841908031",
                  "12788726 201 18271515416739549546",
                  "13140716 1 18197507430802723152",
                  "13149001 5 18193538185811841973",
                  "133893 2 17392752571401260753",
                  "13540713 5 17264399939504902777",
                  "13941206 138 18191027806932704330",
                  "14844126 61 18341609343768046538",
                  "14866123 147 18409172129749974707",
                  "15361156 5 17917445194155106156",
                  "15775530 1 17980194507035053201",
                  "19319366 153 18123193407820623901",
                  "19958102 18 18261665974814944366",
                  "20775438 99 17336142394337381599",
                  "21033650 10 17556887757638408316",
                  "21344244 181 18196635497451599159",
                  "21781051 124 18040151847271490123",
                  "22849339 104 18338255794474330182",
                  "23559900 14 18412821409306695632",
                  "283562 15 18198341758687508409",
                  "3380486 145 17629474469501765064",
                  "3383291 50 18411131424710065003",
                  "4015057 19 18130775811187624848",
                  "4058900 60 17975138638932333833",
                  "4073 2 18411703172032471938",
                  "4409770 3 18334866038748985987",
                  "44802255 64 17604150320528580190",
                  "5309563 4 18051701228763067074",
                  "563151 248 17560816398783556369",
                  "57527585 103 18197806408024411535",
                  "59755656 520 18261956258769455349",
                  "9709674 26 18201428233644294032",
                  "9981440 41 18059297535381329886"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 57992, 10, -2 },
                  { 1077, 10, -2 },
                  { 523, 10, -2 },
                  { 195, 10, -2 },
                  { 1776, 10, -2 },
                  { 573, 10, -2 },
                  { 49, 10, -2 },
                  { 69, 10, -2 },
                  { 619, 10, -2 },
                  { -669, 10, -2 },
                  { -373, 10, -2 },
                  { -154, 10, -2 },
                  { 35, 10, -2 },
                  { 134, 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 { 1250225, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3211, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.09.13"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              6,
              10,
              8,
              9,
              3,
              5,
              11,
              4,
              7,
              1
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "41",
          "1 1.45",
          "10 -0.48",
          "11 0.91",
          "12 -0.98",
          "13 0.58",
          "14 -0.12",
          "15 -0.14",
          "16 0.62",
          "17 0.09",
          "18 0.12",
          "19 -0.15",
          "2 -0.53",
          "20 -0.15",
          "21 0.71",
          "22 -0.15",
          "23 -0.15",
          "24 -0.01",
          "25 -0.15",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.13",
          "3 -0.57",
          "30 0.28",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.43",
          "40 0.15",
          "41 0.45",
          "44 0.42",
          "45 0.42",
          "5 -0.57",
          "6 -0.65",
          "7 -0.65",
          "8 -0.52",
          "9 -0.52"
        }
      },
      {
        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 { 74, 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 {
          "12",
          "1 12 donor",
          "1 2 donor",
          "1 3 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 acceptor",
          "1 8 acceptor",
          "1 8 anion",
          "1 9 acceptor",
          "5 10 13 14 16 17 rings",
          "6 15 19 20 27 28 29 rings",
          "6 18 22 23 24 25 26 rings"
        }
      }
    },
    count {
      heavy-atom 31,
      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 3
    }
  }
}