PC-Compounds ::= {
  {
    id {
      id cid 5037609
    },
    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,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60
      },
      element {
        s,
        f,
        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,
        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,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        4,
        5,
        5,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        23,
        23,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        28,
        28,
        30,
        30,
        31,
        32,
        32,
        33,
        33,
        34,
        34,
        35,
        35
      },
      aid2 {
        12,
        13,
        36,
        14,
        25,
        11,
        19,
        26,
        29,
        10,
        11,
        12,
        12,
        20,
        29,
        30,
        56,
        14,
        37,
        38,
        13,
        15,
        39,
        40,
        16,
        41,
        17,
        18,
        21,
        42,
        22,
        43,
        21,
        22,
        23,
        24,
        44,
        45,
        27,
        46,
        28,
        47,
        50,
        51,
        52,
        29,
        48,
        49,
        31,
        53,
        31,
        54,
        32,
        33,
        55,
        34,
        57,
        35,
        58,
        36,
        59,
        36,
        60
      },
      order {
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 13,
        ltop 1,
        lbottom 11,
        right 15,
        rtop 16,
        rbottom 41,
        parity any,
        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,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60
        },
        conformers {
          {
            x {
              { -30781, 10, -4 },
              { 103897, 10, -4 },
              { -69166, 10, -4 },
              { -55941, 10, -4 },
              { 29002, 10, -4 },
              { 51536, 10, -4 },
              { -55955, 10, -4 },
              { -50369, 10, -4 },
              { 55639, 10, -4 },
              { -70374, 10, -4 },
              { -50207, 10, -4 },
              { -4732, 10, -3 },
              { -3544, 10, -3 },
              { -75188, 10, -4 },
              { -271, 10, -2 },
              { -12392, 10, -4 },
              { -4768, 10, -4 },
              { -6105, 10, -4 },
              { 15428, 10, -4 },
              { -39541, 10, -4 },
              { 9142, 10, -4 },
              { 7805, 10, -4 },
              { -33506, 10, -4 },
              { -34837, 10, -4 },
              { -73416, 10, -4 },
              { 35775, 10, -4 },
              { -22767, 10, -4 },
              { -24098, 10, -4 },
              { 48539, 10, -4 },
              { 67956, 10, -4 },
              { -18063, 10, -4 },
              { 73741, 10, -4 },
              { 74311, 10, -4 },
              { 8588, 10, -3 },
              { 86449, 10, -4 },
              { 92235, 10, -4 },
              { -72989, 10, -4 },
              { -75271, 10, -4 },
              { -86088, 10, -4 },
              { -72526, 10, -4 },
              { -30988, 10, -4 },
              { -9529, 10, -4 },
              { -11913, 10, -4 },
              { 14721, 10, -4 },
              { 12649, 10, -4 },
              { -37114, 10, -4 },
              { -39484, 10, -4 },
              { 38299, 10, -4 },
              { 29826, 10, -4 },
              { -685, 10, -2 },
              { -84247, 10, -4 },
              { -70542, 10, -4 },
              { -18071, 10, -4 },
              { -20437, 10, -4 },
              { -9701, 10, -4 },
              { 51657, 10, -4 },
              { 68894, 10, -4 },
              { 70454, 10, -4 },
              { 90389, 10, -4 },
              { 91412, 10, -4 }
            },
            y {
              { -485, 10, -4 },
              { 22042, 10, -4 },
              { 9701, 10, -4 },
              { -2892, 10, -3 },
              { -24825, 10, -4 },
              { -13967, 10, -4 },
              { -5574, 10, -4 },
              { 17471, 10, -4 },
              { -4211, 10, -4 },
              { -366, 10, -3 },
              { -18208, 10, -4 },
              { 5014, 10, -4 },
              { -16918, 10, -4 },
              { -1892, 10, -4 },
              { -27308, 10, -4 },
              { -26656, 10, -4 },
              { -25293, 10, -4 },
              { -27403, 10, -4 },
              { -25425, 10, -4 },
              { 26311, 10, -4 },
              { -24677, 10, -4 },
              { -26789, 10, -4 },
              { 31979, 10, -4 },
              { 29412, 10, -4 },
              { 11818, 10, -4 },
              { -17256, 10, -4 },
              { 40748, 10, -4 },
              { 38181, 10, -4 },
              { -11663, 10, -4 },
              { 2492, 10, -4 },
              { 43848, 10, -4 },
              { 9575, 10, -4 },
              { 2019, 10, -4 },
              { 16183, 10, -4 },
              { 8627, 10, -4 },
              { 15709, 10, -4 },
              { 5181, 10, -4 },
              { -12386, 10, -4 },
              { -754, 10, -4 },
              { -10658, 10, -4 },
              { -37382, 10, -4 },
              { -24759, 10, -4 },
              { -28472, 10, -4 },
              { -23884, 10, -4 },
              { -27374, 10, -4 },
              { 29647, 10, -4 },
              { 25068, 10, -4 },
              { -23781, 10, -4 },
              { -8674, 10, -4 },
              { 20822, 10, -4 },
              { 13323, 10, -4 },
              { 3359, 10, -4 },
              { 45164, 10, -4 },
              { 40599, 10, -4 },
              { 50675, 10, -4 },
              { -3369, 10, -4 },
              { 10023, 10, -4 },
              { -3246, 10, -4 },
              { 21696, 10, -4 },
              { 8268, 10, -4 }
            },
            z {
              { 414, 10, -3 },
              { -1183, 10, -4 },
              { -18264, 10, -4 },
              { -275, 10, -4 },
              { 4815, 10, -4 },
              { 12369, 10, -4 },
              { 2222, 10, -4 },
              { 4997, 10, -4 },
              { -8634, 10, -4 },
              { 1633, 10, -4 },
              { 1181, 10, -4 },
              { 3833, 10, -4 },
              { 2128, 10, -4 },
              { -12652, 10, -4 },
              { 1476, 10, -4 },
              { 2351, 10, -4 },
              { -925, 10, -3 },
              { 14781, 10, -4 },
              { 4007, 10, -4 },
              { 6543, 10, -4 },
              { -8422, 10, -4 },
              { 15609, 10, -4 },
              { -4683, 10, -4 },
              { 19303, 10, -4 },
              { -31657, 10, -4 },
              { -5205, 10, -4 },
              { -3149, 10, -4 },
              { 20837, 10, -4 },
              { 693, 10, -4 },
              { -6734, 10, -4 },
              { 9611, 10, -4 },
              { -17267, 10, -4 },
              { 5674, 10, -4 },
              { -15393, 10, -4 },
              { 7549, 10, -4 },
              { -2985, 10, -4 },
              { 7551, 10, -4 },
              { 6089, 10, -4 },
              { -12717, 10, -4 },
              { -18678, 10, -4 },
              { 171, 10, -4 },
              { -19011, 10, -4 },
              { 23911, 10, -4 },
              { -17706, 10, -4 },
              { 25317, 10, -4 },
              { -14668, 10, -4 },
              { 28117, 10, -4 },
              { -13635, 10, -4 },
              { -8592, 10, -4 },
              { -35439, 10, -4 },
              { -32056, 10, -4 },
              { -37976, 10, -4 },
              { -1189, 10, -3 },
              { 30773, 10, -4 },
              { 10806, 10, -4 },
              { -17964, 10, -4 },
              { -26986, 10, -4 },
              { 14291, 10, -4 },
              { -23591, 10, -4 },
              { 17204, 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 "004CDE2900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1058915, 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 { 45684, 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 {
                  "10454371 7 18343030973531666144",
                  "10462385 3 17980210678130923440",
                  "10842051 180 18339068316392389445",
                  "10883706 163 18187366541145789636",
                  "10951579 204 18267609956883053676",
                  "11408170 253 18341064007713136352",
                  "11477941 20 18130219471309886375",
                  "13165053 182 18045772396332242869",
                  "13347071 3 18341617074545298112",
                  "13383668 90 13398642645055349227",
                  "13726171 33 18199760141650388993",
                  "14512766 119 18336271158605813358",
                  "15289351 153 18411698752379664890",
                  "15347590 135 17896055354861811907",
                  "17899979 19 18260266344068934693",
                  "18603816 31 12613042746544903795",
                  "19246450 95 8141820421409965135",
                  "3418910 222 18263939871813458250",
                  "3525247 154 18131632254079960240",
                  "3918712 181 18334852792848208044",
                  "393628 179 18341607153424233920",
                  "397638 26 12251903711405970848",
                  "4197921 191 18335981978521219986",
                  "437795 83 18342460335465257916",
                  "44249763 50 17703216421787649746",
                  "44802255 64 17917435366753423374",
                  "4616759 239 17677056853133118418",
                  "48014 12 18407763620968642048",
                  "50677037 204 18335713689104663812",
                  "5776283 40 18341896329219317144",
                  "5911458 16 18187368753417332778",
                  "6036956 94 18049443643544051233",
                  "6057620 51 18409162229998440035",
                  "6201320 215 18272368651533744888",
                  "636775 72 18338801225767756216",
                  "6371009 1 18261119581823376812",
                  "6673363 416 18270125754760301198"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 69902, 10, -2 },
                  { 2831, 10, -2 },
                  { 536, 10, -2 },
                  { 177, 10, -2 },
                  { 6467, 10, -2 },
                  { 359, 10, -2 },
                  { -73, 10, -2 },
                  { 159, 10, -1 },
                  { -1185, 10, -2 },
                  { -48, 10, -1 },
                  { 196, 10, -2 },
                  { -203, 10, -2 },
                  { 97, 10, -2 },
                  { -149, 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 { 1495853, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3909, 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 {
              1,
              25,
              31,
              52,
              74,
              21,
              61,
              6,
              70,
              108,
              45,
              94,
              44,
              24,
              63,
              104,
              42,
              49,
              76,
              73,
              58,
              59,
              43,
              48,
              77,
              103,
              56,
              16,
              32,
              27,
              65,
              12,
              30,
              51,
              93,
              2,
              54,
              60,
              72,
              14,
              82,
              89,
              100,
              20,
              55,
              64,
              98,
              53,
              46,
              69,
              96,
              9,
              22,
              11,
              86,
              83,
              40,
              85,
              81,
              109,
              79,
              3,
              50,
              36,
              28,
              38,
              17,
              101,
              35,
              87,
              39,
              111,
              91,
              15,
              90,
              8,
              99,
              47,
              97,
              26,
              107,
              68,
              105,
              33,
              106,
              7,
              102,
              92,
              34,
              75,
              66,
              62,
              13,
              19,
              110,
              4,
              71,
              23,
              88,
              67,
              5,
              80,
              37,
              10,
              41,
              57,
              95,
              18,
              84,
              78,
              29
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "51",
          "1 -0.24",
          "10 0.3",
          "11 0.62",
          "12 0.65",
          "13 0.12",
          "14 0.28",
          "15 -0.18",
          "16 0.03",
          "17 -0.15",
          "18 -0.15",
          "19 0.08",
          "2 -0.19",
          "20 0.18",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 0.28",
          "26 0.34",
          "27 -0.15",
          "28 -0.15",
          "29 0.57",
          "3 -0.56",
          "30 0.12",
          "31 -0.15",
          "32 -0.15",
          "33 -0.15",
          "34 -0.15",
          "35 -0.15",
          "36 0.19",
          "4 -0.57",
          "41 0.15",
          "42 0.15",
          "43 0.15",
          "44 0.15",
          "45 0.15",
          "46 0.15",
          "47 0.15",
          "5 -0.36",
          "53 0.15",
          "54 0.15",
          "55 0.15",
          "56 0.37",
          "57 0.15",
          "58 0.15",
          "59 0.15",
          "6 -0.57",
          "60 0.15",
          "7 -0.42",
          "8 -0.63",
          "9 -0.55"
        }
      },
      {
        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 { 104, 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 {
          "9",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 9 donor",
          "5 1 7 11 12 13 rings",
          "6 16 17 18 19 21 22 rings",
          "6 20 23 24 27 28 31 rings",
          "6 30 32 33 34 35 36 rings"
        }
      }
    },
    count {
      heavy-atom 36,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}