PC-Compounds ::= {
  {
    id {
      id cid 24789707
    },
    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 {
        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,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        11,
        11,
        12,
        12,
        13,
        15,
        15,
        15,
        16,
        16,
        16,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        25,
        26,
        26,
        27,
        27,
        28,
        29,
        29,
        29
      },
      aid2 {
        20,
        29,
        14,
        17,
        24,
        8,
        17,
        33,
        7,
        14,
        37,
        19,
        39,
        10,
        11,
        10,
        12,
        14,
        30,
        13,
        31,
        13,
        32,
        34,
        18,
        19,
        21,
        17,
        22,
        23,
        20,
        35,
        36,
        24,
        25,
        38,
        26,
        40,
        27,
        41,
        25,
        42,
        28,
        43,
        28,
        44,
        45,
        46,
        47,
        48
      },
      order {
        single,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 15,
        ltop 18,
        lbottom 21,
        right 19,
        rtop 36,
        rbottom 7,
        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,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48
        },
        conformers {
          {
            x {
              { -85168, 10, -4 },
              { -6095, 10, -4 },
              { 5938, 10, -3 },
              { -88738, 10, -4 },
              { 43525, 10, -4 },
              { -16024, 10, -4 },
              { -28128, 10, -4 },
              { 31354, 10, -4 },
              { 7228, 10, -4 },
              { 19392, 10, -4 },
              { 3115, 10, -3 },
              { 7025, 10, -4 },
              { 18984, 10, -4 },
              { -5523, 10, -4 },
              { -51557, 10, -4 },
              { 67476, 10, -4 },
              { 56418, 10, -4 },
              { -62469, 10, -4 },
              { -39266, 10, -4 },
              { -74804, 10, -4 },
              { -5404, 10, -3 },
              { 80154, 10, -4 },
              { 65175, 10, -4 },
              { -7755, 10, -3 },
              { -66228, 10, -4 },
              { 9053, 10, -3 },
              { 75552, 10, -4 },
              { 8823, 10, -3 },
              { -85983, 10, -4 },
              { 19601, 10, -4 },
              { 39958, 10, -4 },
              { -2244, 10, -4 },
              { 42617, 10, -4 },
              { 18814, 10, -4 },
              { -60478, 10, -4 },
              { -37449, 10, -4 },
              { -15615, 10, -4 },
              { -46083, 10, -4 },
              { -28275, 10, -4 },
              { 82139, 10, -4 },
              { 55579, 10, -4 },
              { -68183, 10, -4 },
              { 1004, 10, -2 },
              { 7379, 10, -3 },
              { 96313, 10, -4 },
              { -76941, 10, -4 },
              { -87748, 10, -4 },
              { -94458, 10, -4 }
            },
            y {
              { 7866, 10, -4 },
              { -11104, 10, -4 },
              { 18606, 10, -4 },
              { -16877, 10, -4 },
              { 1257, 10, -4 },
              { 647, 10, -3 },
              { -58, 10, -4 },
              { 8045, 10, -4 },
              { 768, 10, -3 },
              { 889, 10, -4 },
              { 21992, 10, -4 },
              { 21627, 10, -4 },
              { 28782, 10, -4 },
              { 6, 10, -3 },
              { -373, 10, -4 },
              { -3183, 10, -4 },
              { 6706, 10, -4 },
              { 6564, 10, -4 },
              { 5039, 10, -4 },
              { 1326, 10, -4 },
              { -13206, 10, -4 },
              { 44, 10, -4 },
              { -1569, 10, -3 },
              { -11847, 10, -4 },
              { -18748, 10, -4 },
              { -9235, 10, -4 },
              { -24969, 10, -4 },
              { -2174, 10, -3 },
              { 408, 10, -3 },
              { -9987, 10, -4 },
              { 28239, 10, -4 },
              { 27279, 10, -4 },
              { -8857, 10, -4 },
              { 39643, 10, -4 },
              { 16154, 10, -4 },
              { 14621, 10, -4 },
              { 15417, 10, -4 },
              { -18586, 10, -4 },
              { -883, 10, -3 },
              { 9713, 10, -4 },
              { -18503, 10, -4 },
              { -28312, 10, -4 },
              { -6728, 10, -4 },
              { -34678, 10, -4 },
              { -2896, 10, -3 },
              { 6961, 10, -4 },
              { -6681, 10, -4 },
              { 9341, 10, -4 }
            },
            z {
              { -9968, 10, -4 },
              { -2665, 10, -4 },
              { -74, 10, -3 },
              { 2607, 10, -4 },
              { -1, 10, -2 },
              { 8702, 10, -4 },
              { 9363, 10, -4 },
              { 59, 10, -3 },
              { 1844, 10, -4 },
              { 1142, 10, -4 },
              { 738, 10, -4 },
              { 1992, 10, -4 },
              { 1439, 10, -4 },
              { 2428, 10, -4 },
              { 338, 10, -3 },
              { -1658, 10, -4 },
              { -705, 10, -4 },
              { -3285, 10, -4 },
              { 365, 10, -3 },
              { -3669, 10, -4 },
              { 9743, 10, -4 },
              { 3184, 10, -4 },
              { -739, 10, -3 },
              { 2811, 10, -4 },
              { 9563, 10, -4 },
              { 2294, 10, -4 },
              { -8279, 10, -4 },
              { -3437, 10, -4 },
              { -23577, 10, -4 },
              { 1069, 10, -4 },
              { 325, 10, -4 },
              { 2263, 10, -4 },
              { 248, 10, -4 },
              { 1494, 10, -4 },
              { -7985, 10, -4 },
              { -1165, 10, -4 },
              { 13452, 10, -4 },
              { 14766, 10, -4 },
              { 14396, 10, -4 },
              { 7732, 10, -4 },
              { -11623, 10, -4 },
              { 14272, 10, -4 },
              { 607, 10, -3 },
              { -12817, 10, -4 },
              { -4145, 10, -4 },
              { -29055, 10, -4 },
              { -24634, 10, -4 },
              { -28075, 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 "017A42CB00000002"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 943328, 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 { 52275, 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 10879993549209222181",
                  "10029044 110 14274034272707318606",
                  "10066227 49 18412547587196756830",
                  "106641 1 13398625057105937560",
                  "10666366 153 18260827085849652220",
                  "11181472 205 14273724110599467172",
                  "11386260 185 17313390075469561236",
                  "11408170 108 17274831195269171582",
                  "11638347 137 14764353709175512708",
                  "11719270 70 18344148102619710606",
                  "12082328 90 18413107239100487725",
                  "12539765 74 11458430120478111992",
                  "12592606 108 18410295800663073298",
                  "12841400 136 18413390956045092785",
                  "13885169 127 18335702719821408689",
                  "14202775 3 18335989774631342859",
                  "14216079 64 18412263909692574890",
                  "14251764 18 17632864118411887914",
                  "14400156 413 18268986647877652824",
                  "14428016 248 13118003275532743871",
                  "14675019 173 17894351106963230772",
                  "14919807 6 17749662992299554589",
                  "15152005 77 17916306027237042902",
                  "15183329 4 18040996237388378721",
                  "15198563 99 17168144477903064460",
                  "15392192 104 15410895176639215972",
                  "15461852 350 14129347325478505763",
                  "15510794 2 18334857242265372354",
                  "15690457 1 17775281651781122646",
                  "15849732 13 18413108372628501396",
                  "16120349 18 18059850702006074800",
                  "1754908 1 13686299080078810415",
                  "1754911 235 11458425747578808010",
                  "2026 5 18340771455156023502",
                  "21095123 293 13262393337384275959",
                  "21267235 1 18411705374881261360",
                  "212700 22 18343300340985669718",
                  "21792934 111 18341604928837150056",
                  "21792961 116 18410286974099345085",
                  "22224240 67 11383832658089095212",
                  "232437 2 18411421726682896907",
                  "23576562 1 15792594008963963719",
                  "249057 3 18411136965312386671",
                  "28498 318 18407759227195317164",
                  "3092352 35 13695870324424700441",
                  "3103668 31 17969215655535180468",
                  "335352 9 18411421722282194292",
                  "3711267 37 11169912745420833911",
                  "4625314 4 18113338643307464069",
                  "5758199 1 9583517611994518288",
                  "59682541 35 11527944569188884621",
                  "6081469 158 18333449833270215092",
                  "6201320 82 15793115011137565711",
                  "6691757 9 15985107448579881831",
                  "9663363 56 18335415765125616632",
                  "9689198 14 8286198349292303624",
                  "9953998 17 11959728274975639085",
                  "9962374 69 17704061928210387204"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 55839, 10, -2 },
                  { 3483, 10, -2 },
                  { 235, 10, -2 },
                  { 103, 10, -2 },
                  { 1054, 10, -2 },
                  { 3, 10, -1 },
                  { 44, 10, -2 },
                  { -1953, 10, -2 },
                  { 755, 10, -2 },
                  { -311, 10, -2 },
                  { -1, 10, -2 },
                  { 227, 10, -2 },
                  { -11, 10, -2 },
                  { 237, 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 { 1204904, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3036, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              2,
              54,
              62,
              56,
              21,
              93,
              102,
              90,
              113,
              100,
              49,
              33,
              119,
              65,
              34,
              86,
              73,
              81,
              37,
              43,
              99,
              114,
              68,
              75,
              101,
              83,
              110,
              84,
              80,
              48,
              105,
              5,
              60,
              123,
              85,
              45,
              63,
              67,
              31,
              91,
              18,
              96,
              22,
              64,
              24,
              74,
              30,
              117,
              106,
              70,
              12,
              78,
              122,
              53,
              120,
              4,
              79,
              87,
              10,
              116,
              46,
              39,
              42,
              11,
              44,
              29,
              89,
              94,
              69,
              25,
              27,
              124,
              3,
              20,
              118,
              97,
              71,
              23,
              103,
              92,
              13,
              55,
              111,
              58,
              36,
              26,
              6,
              50,
              107,
              76,
              59,
              104,
              109,
              57,
              112,
              7,
              115,
              38,
              9,
              66,
              72,
              16,
              61,
              19,
              52,
              82,
              121,
              14,
              41,
              28,
              98,
              1,
              35,
              32,
              108,
              88,
              95,
              77,
              40,
              51,
              8,
              47,
              15,
              17
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "44",
          "1 -0.36",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 0.54",
          "16 0.09",
          "17 0.54",
          "18 -0.15",
          "19 -0.05",
          "2 -0.57",
          "20 0.09",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 0.54",
          "25 -0.14",
          "26 -0.15",
          "27 -0.15",
          "28 -0.15",
          "29 0.28",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.37",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.37",
          "38 0.15",
          "39 0.4",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "5 -0.55",
          "6 -0.41",
          "7 -0.52",
          "8 0.12",
          "9 0.09"
        }
      },
      {
        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 {
          "10",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "1 6 donor",
          "1 7 donor",
          "6 15 18 20 21 24 25 rings",
          "6 16 22 23 26 27 28 rings",
          "6 8 9 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 29,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 12
    }
  }
}