PC-Compounds ::= {
  {
    id {
      id cid 21468984
    },
    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
      },
      element {
        p,
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        13,
        13,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        21,
        22,
        22,
        23
      },
      aid2 {
        3,
        4,
        5,
        6,
        11,
        17,
        12,
        43,
        44,
        8,
        9,
        11,
        10,
        12,
        15,
        24,
        25,
        16,
        26,
        27,
        13,
        14,
        14,
        28,
        29,
        30,
        31,
        32,
        33,
        34,
        35,
        18,
        36,
        37,
        19,
        20,
        21,
        38,
        22,
        39,
        23,
        40,
        23,
        41,
        42
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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,
        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,
          44
        },
        conformers {
          {
            x {
              { -48804, 10, -4 },
              { 15957, 10, -4 },
              { -3816, 10, -3 },
              { -62959, 10, -4 },
              { -49255, 10, -4 },
              { -46226, 10, -4 },
              { -2737, 10, -4 },
              { -16408, 10, -4 },
              { 6303, 10, -4 },
              { -22162, 10, -4 },
              { 2556, 10, -4 },
              { -24782, 10, -4 },
              { -582, 10, -3 },
              { -19488, 10, -4 },
              { 7626, 10, -4 },
              { -22216, 10, -4 },
              { 22997, 10, -4 },
              { 37258, 10, -4 },
              { 41217, 10, -4 },
              { 46638, 10, -4 },
              { 54555, 10, -4 },
              { 59975, 10, -4 },
              { 63932, 10, -4 },
              { 16294, 10, -4 },
              { 3171, 10, -4 },
              { -32473, 10, -4 },
              { -17053, 10, -4 },
              { -1855, 10, -4 },
              { -25565, 10, -4 },
              { 11945, 10, -4 },
              { 1422, 10, -3 },
              { -2027, 10, -4 },
              { -28344, 10, -4 },
              { -26406, 10, -4 },
              { -12159, 10, -4 },
              { 22335, 10, -4 },
              { 1854, 10, -3 },
              { 33999, 10, -4 },
              { 43677, 10, -4 },
              { 57635, 10, -4 },
              { 67278, 10, -4 },
              { 74316, 10, -4 },
              { -71085, 10, -4 },
              { -54682, 10, -4 }
            },
            y {
              { 10569, 10, -4 },
              { 5126, 10, -4 },
              { -1575, 10, -4 },
              { 2809, 10, -4 },
              { 16712, 10, -4 },
              { 20439, 10, -4 },
              { -9561, 10, -4 },
              { -11253, 10, -4 },
              { -21445, 10, -4 },
              { -24972, 10, -4 },
              { 3262, 10, -4 },
              { -121, 10, -4 },
              { 14392, 10, -4 },
              { 127, 10, -2 },
              { -26692, 10, -4 },
              { -29598, 10, -4 },
              { 12821, 10, -4 },
              { 847, 10, -3 },
              { -1741, 10, -4 },
              { 14608, 10, -4 },
              { -5811, 10, -4 },
              { 10535, 10, -4 },
              { 325, 10, -4 },
              { -18831, 10, -4 },
              { -29539, 10, -4 },
              { -25144, 10, -4 },
              { -32365, 10, -4 },
              { 24435, 10, -4 },
              { 21665, 10, -4 },
              { -1909, 10, -3 },
              { -35429, 10, -4 },
              { -29641, 10, -4 },
              { -22972, 10, -4 },
              { -39686, 10, -4 },
              { -29793, 10, -4 },
              { 23442, 10, -4 },
              { 11712, 10, -4 },
              { -6618, 10, -4 },
              { 22557, 10, -4 },
              { -13766, 10, -4 },
              { 15308, 10, -4 },
              { -2847, 10, -4 },
              { 8011, 10, -4 },
              { 24707, 10, -4 }
            },
            z {
              { 2626, 10, -4 },
              { -711, 10, -3 },
              { 1593, 10, -4 },
              { 3781, 10, -4 },
              { -12329, 10, -4 },
              { 13639, 10, -4 },
              { -3487, 10, -4 },
              { -1286, 10, -4 },
              { -4322, 10, -4 },
              { 258, 10, -4 },
              { -495, 10, -3 },
              { -547, 10, -4 },
              { -4211, 10, -4 },
              { -201, 10, -3 },
              { -18578, 10, -4 },
              { 14788, 10, -4 },
              { 2561, 10, -4 },
              { 2925, 10, -4 },
              { 11566, 10, -4 },
              { -5378, 10, -4 },
              { 11906, 10, -4 },
              { -5038, 10, -4 },
              { 3605, 10, -4 },
              { -617, 10, -4 },
              { 2335, 10, -4 },
              { -3509, 10, -4 },
              { -5977, 10, -4 },
              { -5432, 10, -4 },
              { -1587, 10, -4 },
              { -2518, 10, -3 },
              { -1877, 10, -3 },
              { -22804, 10, -4 },
              { 20999, 10, -4 },
              { 15506, 10, -4 },
              { 19093, 10, -4 },
              { -105, 10, -4 },
              { 12543, 10, -4 },
              { 18064, 10, -4 },
              { -12171, 10, -4 },
              { 18629, 10, -4 },
              { -11507, 10, -4 },
              { 3865, 10, -4 },
              { 5549, 10, -4 },
              { -14012, 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 "0147973800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 328728, 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 { 45707, 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 {
                  "10906281 52 18340219517656277125",
                  "11405975 8 18338515356485828376",
                  "12236239 1 17967532398185623300",
                  "12516196 113 11602825696339273972",
                  "12616971 3 16950277443128714604",
                  "12633257 1 18334009497589160632",
                  "12788726 201 18059856100020382488",
                  "13140716 1 18265900335711580153",
                  "13533116 47 16988565646422369934",
                  "13583140 156 16443338789247768221",
                  "13726171 33 17906207218767172332",
                  "13914758 101 14835856036455403466",
                  "14251764 18 18335420196471497784",
                  "14341114 176 18187365415995804096",
                  "14341114 328 18040431114376489498",
                  "14420673 8 18336546007176401826",
                  "14466204 15 18130788923611899784",
                  "15042514 8 18261114136015698811",
                  "15295992 7 17845927549924383656",
                  "15537594 2 17458057167106112010",
                  "15849732 13 16443062807597441599",
                  "17980427 23 18261958552060465439",
                  "1813 80 15719675372983759126",
                  "19489759 90 17561082505676458217",
                  "19784866 170 18409452474790875431",
                  "200 152 10087643706430812064",
                  "21033648 29 17703215326253907210",
                  "21236236 1 18339921623362582759",
                  "21403212 168 18335691698597457355",
                  "22182313 1 18128845043009898935",
                  "23402539 116 18130498708307851421",
                  "23559900 14 18270418139233272548",
                  "23598288 3 18122632922534820238",
                  "23622692 88 17313105267413046415",
                  "2838139 119 17560794416434443457",
                  "4073 2 17895759633899786712",
                  "4093350 32 16845021095626776567",
                  "5104073 3 18263074574091322184",
                  "5385378 56 18058740095464747522",
                  "56616090 46 18260546688894019023",
                  "59755656 215 18271250426422301782",
                  "59755656 520 18334851741034972775",
                  "7226269 152 18272369758934382273",
                  "9981440 41 18202006512488865435"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 44783, 10, -2 },
                  { 1389, 10, -2 },
                  { 267, 10, -2 },
                  { 12, 10, -1 },
                  { 738, 10, -2 },
                  { 192, 10, -2 },
                  { 1, 10, -2 },
                  { -674, 10, -2 },
                  { -306, 10, -2 },
                  { -23, 10, -1 },
                  { 12, 10, -2 },
                  { 5, 10, -2 },
                  { 5, 10, -1 },
                  { -6, 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 { 926389, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2581, 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,
              10,
              11,
              34,
              82,
              56,
              12,
              51,
              84,
              42,
              31,
              29,
              69,
              64,
              62,
              63,
              21,
              47,
              52,
              53,
              50,
              15,
              72,
              58,
              33,
              39,
              91,
              76,
              75,
              44,
              87,
              54,
              19,
              79,
              68,
              14,
              55,
              26,
              36,
              61,
              8,
              85,
              77,
              57,
              73,
              23,
              13,
              30,
              59,
              81,
              48,
              65,
              27,
              38,
              80,
              18,
              35,
              25,
              2,
              66,
              89,
              70,
              24,
              6,
              7,
              17,
              71,
              20,
              22,
              16,
              37,
              88,
              45,
              5,
              3,
              60,
              32,
              49,
              86,
              41,
              90,
              74,
              46,
              78,
              40,
              28,
              43,
              83,
              9,
              4,
              67
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "30",
          "1 1.51",
          "10 0.14",
          "11 0.08",
          "12 0.08",
          "13 -0.15",
          "14 -0.15",
          "17 0.42",
          "18 -0.14",
          "19 -0.15",
          "2 -0.36",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.35",
          "38 0.15",
          "39 0.15",
          "4 -0.77",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.5",
          "44 0.5",
          "5 -0.77",
          "6 -0.7",
          "7 -0.14",
          "8 -0.14",
          "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 {
          "9",
          "1 15 hydrophobe",
          "1 16 hydrophobe",
          "1 2 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "4 1 4 5 6 anion",
          "6 18 19 20 21 22 23 rings",
          "6 7 8 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 23,
      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
    }
  }
}