PC-Compounds ::= {
  {
    id {
      id cid 44232869
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        15,
        17,
        18,
        18,
        19,
        20,
        20,
        21,
        22,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        17,
        19,
        8,
        11,
        15,
        16,
        16,
        35,
        36,
        21,
        24,
        8,
        9,
        12,
        15,
        10,
        25,
        13,
        19,
        16,
        17,
        14,
        26,
        14,
        27,
        28,
        29,
        18,
        20,
        21,
        22,
        23,
        30,
        31,
        32,
        33,
        34,
        24,
        37,
        38
      },
      order {
        double,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        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
        },
        conformers {
          {
            x {
              { -40116, 10, -4 },
              { 52115, 10, -4 },
              { -5684, 10, -4 },
              { -9363, 10, -4 },
              { -32815, 10, -4 },
              { -3432, 10, -3 },
              { 17805, 10, -4 },
              { 468, 10, -3 },
              { 2245, 10, -3 },
              { 35107, 10, -4 },
              { -17921, 10, -4 },
              { 25817, 10, -4 },
              { 43119, 10, -4 },
              { 38472, 10, -4 },
              { 2873, 10, -4 },
              { -19727, 10, -4 },
              { -28966, 10, -4 },
              { -27493, 10, -4 },
              { 39957, 10, -4 },
              { -18389, 10, -4 },
              { -35155, 10, -4 },
              { 30152, 10, -4 },
              { -1724, 10, -3 },
              { -25359, 10, -4 },
              { 16201, 10, -4 },
              { 22362, 10, -4 },
              { 5299, 10, -3 },
              { 44701, 10, -4 },
              { 11111, 10, -4 },
              { -1227, 10, -3 },
              { -42415, 10, -4 },
              { 26881, 10, -4 },
              { 21543, 10, -4 },
              { 35139, 10, -4 },
              { -39791, 10, -4 },
              { -33682, 10, -4 },
              { -10254, 10, -4 },
              { -24859, 10, -4 }
            },
            y {
              { 8765, 10, -4 },
              { -19003, 10, -4 },
              { 8509, 10, -4 },
              { 3406, 10, -3 },
              { 30269, 10, -4 },
              { -32338, 10, -4 },
              { 11589, 10, -4 },
              { 16737, 10, -4 },
              { -5, 10, -3 },
              { -5007, 10, -4 },
              { 13283, 10, -4 },
              { 18274, 10, -4 },
              { 1678, 10, -4 },
              { 13317, 10, -4 },
              { 29287, 10, -4 },
              { 25832, 10, -4 },
              { 4248, 10, -4 },
              { -10609, 10, -4 },
              { -17143, 10, -4 },
              { -16606, 10, -4 },
              { -18845, 10, -4 },
              { -27975, 10, -4 },
              { -30461, 10, -4 },
              { -37809, 10, -4 },
              { -5104, 10, -4 },
              { 27334, 10, -4 },
              { -2056, 10, -4 },
              { 18509, 10, -4 },
              { 35999, 10, -4 },
              { -10802, 10, -4 },
              { -1481, 10, -3 },
              { -26035, 10, -4 },
              { -2837, 10, -3 },
              { -37703, 10, -4 },
              { 23419, 10, -4 },
              { 39575, 10, -4 },
              { -35356, 10, -4 },
              { -48647, 10, -4 }
            },
            z {
              { 5187, 10, -4 },
              { -8353, 10, -4 },
              { 2384, 10, -4 },
              { -8585, 10, -4 },
              { -8985, 10, -4 },
              { 9767, 10, -4 },
              { 3081, 10, -4 },
              { -173, 10, -4 },
              { -3043, 10, -4 },
              { 9, 10, -3 },
              { -641, 10, -4 },
              { 1234, 10, -3 },
              { 9349, 10, -4 },
              { 15475, 10, -4 },
              { -556, 10, -3 },
              { -6029, 10, -4 },
              { 2193, 10, -4 },
              { 1661, 10, -4 },
              { -6291, 10, -4 },
              { -6969, 10, -4 },
              { 9751, 10, -4 },
              { -10659, 10, -4 },
              { -724, 10, -3 },
              { 1248, 10, -4 },
              { -10375, 10, -4 },
              { 17265, 10, -4 },
              { 1195, 10, -3 },
              { 227, 10, -2 },
              { -7712, 10, -4 },
              { -13812, 10, -4 },
              { 16743, 10, -4 },
              { -20903, 10, -4 },
              { -393, 10, -3 },
              { -10187, 10, -4 },
              { -11612, 10, -4 },
              { -12887, 10, -4 },
              { -1393, 10, -3 },
              { 1409, 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 "02A2F0A500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 894093, 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 { 45672, 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 {
                  "10616163 171 18340205314352267070",
                  "107951 10 17170975638613146385",
                  "11014199 57 18050289463837147438",
                  "11370993 144 17988928851042973288",
                  "11552529 35 17774439524204858867",
                  "117890 22 18343025518664730862",
                  "12363563 72 17969778785802231443",
                  "12403259 327 16557357148531408915",
                  "12422481 6 18195274250611445443",
                  "12553582 1 18121221149393596503",
                  "12633257 1 17916600751295524826",
                  "13140716 1 18412823607691050170",
                  "13402501 40 18198628722257311934",
                  "13583140 156 17202476882550364449",
                  "13785724 45 18121242006435975867",
                  "14223421 5 18342168986379884648",
                  "14251757 5 18266753389410390686",
                  "14863182 85 17470170722347549732",
                  "15422964 175 18266173027152687807",
                  "15927050 60 17476075727518875613",
                  "17627616 140 16751013710414680886",
                  "17913733 40 17274240882242065962",
                  "1813 80 17531244019172008269",
                  "19141452 34 18411982481554556769",
                  "19591789 44 18122344580005291641",
                  "20775530 9 18341054111401331666",
                  "21133410 58 17616514590882759183",
                  "21421861 104 17832159585912460579",
                  "22113638 7 17333356304470562550",
                  "221490 88 18342177769973035946",
                  "2255824 54 16966329470796051517",
                  "23559900 14 18339638928889693852",
                  "3298306 158 17689707563454867613",
                  "508706 21 18411412882670157190",
                  "56633871 153 18268441303147586931",
                  "6287921 2 17982452899517321698",
                  "6371380 46 18055636105552233728",
                  "6433294 58 18195528087125764034",
                  "7097593 13 18125167288431408147",
                  "9709674 26 18341322345014623348"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 46225, 10, -2 },
                  { 875, 10, -2 },
                  { 485, 10, -2 },
                  { 112, 10, -2 },
                  { 532, 10, -2 },
                  { 97, 10, -2 },
                  { -16, 10, -2 },
                  { 486, 10, -2 },
                  { -143, 10, -2 },
                  { -332, 10, -2 },
                  { 124, 10, -2 },
                  { 46, 10, -2 },
                  { 0, 10, 0 },
                  { 242, 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 { 1018787, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2464, 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,
              107,
              96,
              28,
              105,
              118,
              57,
              54,
              73,
              133,
              117,
              8,
              102,
              12,
              128,
              75,
              62,
              93,
              98,
              122,
              90,
              134,
              47,
              121,
              44,
              35,
              55,
              131,
              80,
              92,
              97,
              25,
              52,
              71,
              112,
              135,
              22,
              129,
              91,
              124,
              50,
              5,
              82,
              125,
              78,
              39,
              123,
              63,
              60,
              36,
              43,
              89,
              10,
              119,
              16,
              51,
              7,
              24,
              74,
              68,
              115,
              27,
              99,
              40,
              9,
              32,
              46,
              110,
              87,
              59,
              120,
              14,
              70,
              48,
              116,
              23,
              104,
              88,
              64,
              106,
              77,
              130,
              42,
              127,
              94,
              18,
              132,
              53,
              81,
              31,
              6,
              61,
              17,
              101,
              126,
              37,
              38,
              66,
              33,
              65,
              58,
              19,
              41,
              3,
              34,
              95,
              83,
              114,
              2,
              113,
              4,
              109,
              67,
              45,
              49,
              85,
              29,
              103,
              79,
              72,
              26,
              111,
              13,
              108,
              69,
              100,
              15,
              84,
              56,
              30,
              11,
              76,
              86,
              21,
              20
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "34",
          "1 -0.57",
          "10 0.09",
          "11 0.4",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 0.16",
          "16 0.41",
          "17 0.4",
          "18 0.09",
          "19 0.42",
          "2 -0.57",
          "20 -0.15",
          "21 0.16",
          "22 0.06",
          "23 -0.15",
          "24 0.16",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.62",
          "30 0.15",
          "31 0.15",
          "35 0.4",
          "36 0.4",
          "37 0.15",
          "38 0.15",
          "4 -0.62",
          "5 -0.9",
          "6 -0.62",
          "8 0.31",
          "9 -0.15"
        }
      },
      {
        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 { 4, 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 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 5 donor",
          "1 6 acceptor",
          "3 4 5 16 cation",
          "6 3 4 8 11 15 16 rings",
          "6 6 18 20 21 23 24 rings",
          "6 7 9 10 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      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 8
    }
  }
}