PC-Compounds ::= {
  {
    id {
      id cid 449093
    },
    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
      },
      element {
        o,
        n,
        n,
        n,
        n,
        n,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        c,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        10,
        10,
        12,
        12,
        13,
        13,
        14,
        15,
        15,
        15,
        16
      },
      aid2 {
        13,
        29,
        8,
        9,
        19,
        7,
        14,
        21,
        9,
        16,
        11,
        14,
        11,
        16,
        9,
        11,
        10,
        17,
        18,
        12,
        20,
        13,
        15,
        22,
        23,
        24,
        25,
        26,
        27,
        28
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 10,
        ltop 8,
        lbottom 20,
        right 12,
        rtop 13,
        rbottom 15,
        parity same,
        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
        },
        conformers {
          {
            x {
              { 60441, 10, -4 },
              { 4195, 10, -4 },
              { -19571, 10, -4 },
              { -12625, 10, -4 },
              { -40593, 10, -4 },
              { -36111, 10, -4 },
              { -19174, 10, -4 },
              { 15051, 10, -4 },
              { -8994, 10, -4 },
              { 27758, 10, -4 },
              { -32343, 10, -4 },
              { 36528, 10, -4 },
              { 48709, 10, -4 },
              { -32607, 10, -4 },
              { 35037, 10, -4 },
              { -257, 10, -2 },
              { 13267, 10, -4 },
              { 15838, 10, -4 },
              { 6177, 10, -4 },
              { 29823, 10, -4 },
              { -11713, 10, -4 },
              { 48598, 10, -4 },
              { 49222, 10, -4 },
              { -35578, 10, -4 },
              { 4288, 10, -3 },
              { 3586, 10, -3 },
              { 25389, 10, -4 },
              { -28127, 10, -4 },
              { 68037, 10, -4 }
            },
            y {
              { -2559, 10, -4 },
              { 1241, 10, -4 },
              { -18163, 10, -4 },
              { 1793, 10, -3 },
              { -11706, 10, -4 },
              { 12173, 10, -4 },
              { -4535, 10, -4 },
              { 10669, 10, -4 },
              { 4886, 10, -4 },
              { 3211, 10, -4 },
              { -762, 10, -4 },
              { -1601, 10, -4 },
              { -9225, 10, -4 },
              { -21994, 10, -4 },
              { -276, 10, -4 },
              { 20709, 10, -4 },
              { 17628, 10, -4 },
              { 16726, 10, -4 },
              { -8668, 10, -4 },
              { 1515, 10, -4 },
              { -24326, 10, -4 },
              { -19343, 10, -4 },
              { -10064, 10, -4 },
              { -32382, 10, -4 },
              { 6192, 10, -4 },
              { -10109, 10, -4 },
              { 3895, 10, -4 },
              { 31229, 10, -4 },
              { -7869, 10, -4 }
            },
            z {
              { -1037, 10, -4 },
              { 4158, 10, -4 },
              { 1763, 10, -4 },
              { 503, 10, -4 },
              { -1876, 10, -4 },
              { -2729, 10, -4 },
              { 947, 10, -4 },
              { 5215, 10, -4 },
              { 19, 10, -2 },
              { 7889, 10, -4 },
              { -1315, 10, -4 },
              { -1137, 10, -4 },
              { 3436, 10, -4 },
              { 11, 10, -4 },
              { -16045, 10, -4 },
              { -1682, 10, -4 },
              { 13501, 10, -4 },
              { -3876, 10, -4 },
              { 5064, 10, -4 },
              { 18451, 10, -4 },
              { 3363, 10, -4 },
              { -755, 10, -4 },
              { 14343, 10, -4 },
              { 223, 10, -4 },
              { -20103, 10, -4 },
              { -20799, 10, -4 },
              { -19043, 10, -4 },
              { -2734, 10, -4 },
              { 1903, 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 "0006DA4500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 256082, 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 { 50987, 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 18410011031104133322",
                  "10680689 15 18334861606004964232",
                  "11458722 379 18335136492407131083",
                  "12032990 46 18339360893812126027",
                  "12236239 1 17603586309369965932",
                  "12757275 245 18409448098171851459",
                  "13167823 11 18261108548405860010",
                  "13288520 33 18412544318615348554",
                  "13296908 3 18271520995896922360",
                  "14251731 8 18411981338913615372",
                  "14386348 63 17775288253145863094",
                  "14508225 48 18337376249850027901",
                  "15375358 24 17775281634659145732",
                  "17804303 29 18413670231671045201",
                  "17834072 33 18260833722186125708",
                  "17870717 6 18342750576354266438",
                  "18186145 218 15068628205759256644",
                  "19141452 34 17917151723276617727",
                  "1986462 14 18410573980898818309",
                  "20279233 1 17846500314099225756",
                  "20300324 65 18334296474276676088",
                  "20325693 3 18334861597562579509",
                  "20374829 77 18341047501435879583",
                  "20432913 95 16272210786436208182",
                  "20645477 56 18337953381379265081",
                  "20645477 70 16558188177674621284",
                  "20871999 31 18334575741571650724",
                  "21267235 1 18336269028586909707",
                  "22094290 60 18408040719009161641",
                  "221490 88 18338238292482403896",
                  "22485316 2 18409728435625631522",
                  "2297311 6 18413113865649073036",
                  "2306618 200 18201725029037953257",
                  "23175994 123 17203609289321993993",
                  "23402539 116 18186517688151341124",
                  "23403322 49 18413669114794938314",
                  "23557571 272 18272091569966205856",
                  "23559900 14 18341320180404204776",
                  "4214541 1 18410572868840028736",
                  "4921388 177 16733276727989264778",
                  "5104073 3 18342454863571571600",
                  "559249 180 18261948527791691530",
                  "573450 72 18261383408937437882",
                  "58051976 100 18335419049973601798",
                  "633830 44 16371015066119609880",
                  "67856867 119 18188492501446048196",
                  "7062679 117 18408606976736104302",
                  "9709674 26 18194115446052500402"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 2985, 10, -1 },
                  { 1052, 10, -2 },
                  { 188, 10, -2 },
                  { 85, 10, -2 },
                  { 1241, 10, -2 },
                  { 1, 10, -1 },
                  { 23, 10, -2 },
                  { 304, 10, -2 },
                  { 99, 10, -2 },
                  { -261, 10, -2 },
                  { -2, 10, -2 },
                  { 79, 10, -2 },
                  { -3, 10, -2 },
                  { 14, 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 { 627988, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1667, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              43,
              39,
              29,
              63,
              61,
              36,
              30,
              14,
              73,
              69,
              51,
              13,
              21,
              54,
              65,
              5,
              40,
              57,
              32,
              35,
              18,
              34,
              47,
              68,
              3,
              31,
              11,
              27,
              71,
              8,
              20,
              42,
              64,
              41,
              15,
              66,
              23,
              37,
              56,
              49,
              55,
              33,
              46,
              6,
              19,
              24,
              62,
              12,
              48,
              38,
              74,
              22,
              25,
              7,
              58,
              44,
              50,
              16,
              2,
              17,
              53,
              52,
              28,
              4,
              59,
              10,
              26,
              70,
              67,
              72,
              60,
              9,
              45
            }
          }
        }
      }
    },
    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 -0.68",
          "10 -0.29",
          "11 0.48",
          "12 -0.28",
          "13 0.42",
          "14 0.04",
          "15 0.14",
          "16 0.47",
          "19 0.4",
          "2 -0.87",
          "20 0.15",
          "21 0.27",
          "24 0.15",
          "28 0.15",
          "29 0.4",
          "3 0.03",
          "4 -0.62",
          "5 -0.57",
          "6 -0.57",
          "7 -0.15",
          "8 0.51",
          "9 0.41"
        }
      },
      {
        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 {
          "10",
          "1 1 acceptor",
          "1 1 donor",
          "1 15 hydrophobe",
          "1 2 donor",
          "1 3 donor",
          "3 2 4 9 cation",
          "3 3 5 14 cation",
          "3 4 6 16 cation",
          "5 3 5 7 11 14 rings",
          "6 4 6 7 9 11 16 rings"
        }
      }
    },
    count {
      heavy-atom 16,
      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 8
    }
  }
}