PC-Compounds ::= {
  {
    id {
      id cid 91757
    },
    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
      },
      element {
        s,
        s,
        f,
        f,
        f,
        f,
        f,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        6,
        7,
        8,
        9,
        10,
        10,
        11,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        19,
        23,
        24,
        24,
        24,
        25,
        25,
        25
      },
      aid2 {
        20,
        24,
        21,
        25,
        22,
        22,
        22,
        23,
        23,
        20,
        21,
        18,
        19,
        12,
        16,
        17,
        28,
        13,
        26,
        27,
        14,
        15,
        18,
        20,
        19,
        21,
        29,
        30,
        31,
        32,
        33,
        34,
        22,
        23,
        35,
        36,
        37,
        38,
        39,
        40,
        41
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        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
        },
        conformers {
          {
            x {
              { 30047, 10, -4 },
              { -33864, 10, -4 },
              { 35581, 10, -4 },
              { 27094, 10, -4 },
              { 27735, 10, -4 },
              { -3099, 10, -3 },
              { -185, 10, -2 },
              { 27139, 10, -4 },
              { -33198, 10, -4 },
              { 1331, 10, -4 },
              { -5462, 10, -4 },
              { -4117, 10, -4 },
              { -2201, 10, -4 },
              { 10588, 10, -4 },
              { -1325, 10, -3 },
              { 77, 10, -2 },
              { -16872, 10, -4 },
              { 11812, 10, -4 },
              { -1096, 10, -3 },
              { 22356, 10, -4 },
              { -268, 10, -2 },
              { 25297, 10, -4 },
              { -22393, 10, -4 },
              { 36878, 10, -4 },
              { -44953, 10, -4 },
              { 4025, 10, -4 },
              { -1292, 10, -3 },
              { -7494, 10, -4 },
              { 15787, 10, -4 },
              { 9595, 10, -4 },
              { 6763, 10, -4 },
              { -16875, 10, -4 },
              { -26472, 10, -4 },
              { -15715, 10, -4 },
              { -2815, 10, -3 },
              { 44431, 10, -4 },
              { 28948, 10, -4 },
              { 41579, 10, -4 },
              { -39377, 10, -4 },
              { -49639, 10, -4 },
              { -52805, 10, -4 }
            },
            y {
              { 13861, 10, -4 },
              { 6336, 10, -4 },
              { -9565, 10, -4 },
              { -25846, 10, -4 },
              { -27121, 10, -4 },
              { -22807, 10, -4 },
              { -37804, 10, -4 },
              { 14661, 10, -4 },
              { 681, 10, -3 },
              { -20707, 10, -4 },
              { 28824, 10, -4 },
              { 21773, 10, -4 },
              { 6837, 10, -4 },
              { 1605, 10, -4 },
              { -1503, 10, -4 },
              { 277, 10, -2 },
              { 22992, 10, -4 },
              { -12167, 10, -4 },
              { -15136, 10, -4 },
              { 10209, 10, -4 },
              { 3807, 10, -4 },
              { -18537, 10, -4 },
              { -24753, 10, -4 },
              { 30281, 10, -4 },
              { 20248, 10, -4 },
              { 26401, 10, -4 },
              { 24176, 10, -4 },
              { 39462, 10, -4 },
              { 32562, 10, -4 },
              { 17587, 10, -4 },
              { 33682, 10, -4 },
              { 27985, 10, -4 },
              { 25785, 10, -4 },
              { 124, 10, -2 },
              { -23954, 10, -4 },
              { 29835, 10, -4 },
              { 37194, 10, -4 },
              { 34057, 10, -4 },
              { 28729, 10, -4 },
              { 23313, 10, -4 },
              { 17377, 10, -4 }
            },
            z {
              { -16763, 10, -4 },
              { -18804, 10, -4 },
              { 554, 10, -4 },
              { 12099, 10, -4 },
              { -9599, 10, -4 },
              { 9668, 10, -4 },
              { 219, 10, -4 },
              { 9347, 10, -4 },
              { 7466, 10, -4 },
              { -83, 10, -4 },
              { 10684, 10, -4 },
              { -2957, 10, -4 },
              { -1942, 10, -4 },
              { -1114, 10, -4 },
              { -1853, 10, -4 },
              { 18417, 10, -4 },
              { 19058, 10, -4 },
              { -206, 10, -4 },
              { -914, 10, -4 },
              { -1179, 10, -4 },
              { -2709, 10, -4 },
              { 714, 10, -4 },
              { -76, 10, -3 },
              { -13632, 10, -4 },
              { -1571, 10, -3 },
              { -8644, 10, -4 },
              { -9003, 10, -4 },
              { 8924, 10, -4 },
              { 12936, 10, -4 },
              { 22048, 10, -4 },
              { 27593, 10, -4 },
              { 28848, 10, -4 },
              { 147, 10, -2 },
              { 21398, 10, -4 },
              { -10028, 10, -4 },
              { -5741, 10, -4 },
              { -1066, 10, -3 },
              { -22749, 10, -4 },
              { -11647, 10, -4 },
              { -25097, 10, -4 },
              { -8667, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2009.12.11"
                },
                value sval "0001666D00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 860764, 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 { 25373, 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 {
                  "10967382 1 18412263904500984210",
                  "1100329 8 18338797814677623411",
                  "12403259 226 17620190270684388010",
                  "12553582 1 18201159849500398596",
                  "12788726 201 18056190272302224544",
                  "13140716 1 18411136922268054347",
                  "14178342 30 18267859673679119289",
                  "14223421 5 18193268826621206035",
                  "14787075 74 17693109869243806148",
                  "16752209 62 17979346469762410431",
                  "16945 1 18191870024239135486",
                  "192875 21 18123739868550167629",
                  "19591789 44 17763753486890800740",
                  "20510252 161 17979651339626812732",
                  "20600515 1 17829571064678285106",
                  "20715895 44 18116977910884605093",
                  "20905425 154 18340211915611772598",
                  "22182313 1 17767957993406745185",
                  "2334 1 18338516451301620343",
                  "23419403 2 17403962195451922232",
                  "23558518 356 18055363439611131113",
                  "23559900 14 18412823591102180500",
                  "2748010 2 16896237815927158135",
                  "3380486 77 17827906335206999722",
                  "350125 39 18334583485281861862",
                  "352729 6 18340208475417068111",
                  "394222 165 17967806115955694473",
                  "469060 322 17682138890581964329",
                  "6438718 38 17202503116727520833",
                  "7471813 234 17771596015500541581",
                  "81228 2 17980474568808929930",
                  "9981440 41 17121933322869068977"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 4691, 10, -1 },
                  { 632, 10, -2 },
                  { 425, 10, -2 },
                  { 162, 10, -2 },
                  { 83, 10, -2 },
                  { 163, 10, -2 },
                  { -2, 10, -2 },
                  { -125, 10, -2 },
                  { -278, 10, -2 },
                  { -49, 10, -2 },
                  { 82, 10, -2 },
                  { 3, 10, -1 },
                  { -14, 10, -1 },
                  { -11, 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 { 959447, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2757, 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 "2010.05.05"
            },
            value ivec {
              2,
              3,
              5,
              4,
              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 {
          "22",
          "1 -0.37",
          "10 -0.62",
          "12 0.14",
          "13 -0.14",
          "14 0.09",
          "15 0.09",
          "18 0.17",
          "19 0.17",
          "2 -0.37",
          "20 0.62",
          "21 0.62",
          "22 1.16",
          "23 0.82",
          "24 0.23",
          "25 0.23",
          "3 -0.34",
          "4 -0.34",
          "5 -0.34",
          "6 -0.34",
          "7 -0.34",
          "8 -0.57",
          "9 -0.57"
        }
      },
      {
        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 {
          "5",
          "1 10 acceptor",
          "1 24 hydrophobe",
          "1 25 hydrophobe",
          "3 11 16 17 hydrophobe",
          "6 10 13 14 15 18 19 rings"
        }
      }
    },
    count {
      heavy-atom 25,
      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 1
    }
  }
}