PC-Compounds ::= {
  {
    id {
      id cid 22035162
    },
    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
      },
      element {
        o,
        o,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        6,
        6,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        20,
        20,
        20,
        21,
        21
      },
      aid2 {
        15,
        18,
        5,
        6,
        26,
        7,
        18,
        28,
        12,
        8,
        9,
        10,
        11,
        10,
        22,
        11,
        23,
        24,
        25,
        14,
        15,
        14,
        16,
        19,
        27,
        17,
        17,
        29,
        30,
        20,
        21,
        31,
        32,
        33,
        34,
        35,
        36
      },
      order {
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 5,
        ltop -1,
        lbottom 3,
        right 12,
        rtop 15,
        rbottom 14,
        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
        },
        conformers {
          {
            x {
              { 27543, 10, -4 },
              { -55384, 10, -4 },
              { 5495, 10, -4 },
              { -49516, 10, -4 },
              { 12079, 10, -4 },
              { -8322, 10, -4 },
              { -35783, 10, -4 },
              { -14995, 10, -4 },
              { -15378, 10, -4 },
              { -28726, 10, -4 },
              { -29109, 10, -4 },
              { 24392, 10, -4 },
              { 43778, 10, -4 },
              { 30868, 10, -4 },
              { 32629, 10, -4 },
              { 51524, 10, -4 },
              { 46684, 10, -4 },
              { -5821, 10, -3 },
              { 49641, 10, -4 },
              { -72385, 10, -4 },
              { 43173, 10, -4 },
              { -9609, 10, -4 },
              { -10495, 10, -4 },
              { -33797, 10, -4 },
              { -3389, 10, -3 },
              { 9765, 10, -4 },
              { 25164, 10, -4 },
              { -53643, 10, -4 },
              { 61905, 10, -4 },
              { 5278, 10, -3 },
              { 59969, 10, -4 },
              { -75852, 10, -4 },
              { -7284, 10, -3 },
              { -7893, 10, -3 },
              { 33016, 10, -4 },
              { 48171, 10, -4 }
            },
            y {
              { -30166, 10, -4 },
              { -14978, 10, -4 },
              { 3051, 10, -4 },
              { 6638, 10, -4 },
              { -8508, 10, -4 },
              { 3952, 10, -4 },
              { 5741, 10, -4 },
              { 15995, 10, -4 },
              { -7197, 10, -4 },
              { 16889, 10, -4 },
              { -6302, 10, -4 },
              { -6823, 10, -4 },
              { 7243, 10, -4 },
              { 6371, 10, -4 },
              { -19135, 10, -4 },
              { -4852, 10, -4 },
              { -1726, 10, -3 },
              { -3386, 10, -4 },
              { 2042, 10, -3 },
              { 1623, 10, -4 },
              { 30684, 10, -4 },
              { 24756, 10, -4 },
              { -16728, 10, -4 },
              { 26338, 10, -4 },
              { -15345, 10, -4 },
              { 10659, 10, -4 },
              { 15392, 10, -4 },
              { 15754, 10, -4 },
              { -3559, 10, -4 },
              { -26007, 10, -4 },
              { 21647, 10, -4 },
              { 5283, 10, -4 },
              { 9718, 10, -4 },
              { -6508, 10, -4 },
              { 30075, 10, -4 },
              { 40269, 10, -4 }
            },
            z {
              { -1569, 10, -4 },
              { 805, 10, -3 },
              { -8482, 10, -4 },
              { 688, 10, -4 },
              { -6396, 10, -4 },
              { -6175, 10, -4 },
              { -1601, 10, -4 },
              { -8415, 10, -4 },
              { -1649, 10, -4 },
              { -6127, 10, -4 },
              { 639, 10, -4 },
              { -2902, 10, -4 },
              { 2399, 10, -4 },
              { -1278, 10, -4 },
              { -329, 10, -4 },
              { 4823, 10, -4 },
              { 3654, 10, -4 },
              { 5194, 10, -4 },
              { 3843, 10, -4 },
              { 6378, 10, -4 },
              { 9252, 10, -4 },
              { -11935, 10, -4 },
              { 199, 10, -4 },
              { -7913, 10, -4 },
              { 4134, 10, -4 },
              { -13637, 10, -4 },
              { -3097, 10, -4 },
              { -118, 10, -3 },
              { 7779, 10, -4 },
              { 5554, 10, -4 },
              { 706, 10, -4 },
              { -3328, 10, -4 },
              { 13715, 10, -4 },
              { 964, 10, -3 },
              { 13008, 10, -4 },
              { 10258, 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 "01503ADA00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 724753, 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 { 40603, 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 18334287704628814664",
                  "10165383 225 18335987579928947532",
                  "10835480 77 18336538344680393877",
                  "12107183 9 17621886383281349267",
                  "12507560 40 18335416837801953852",
                  "12596602 18 18201726167309827155",
                  "12616971 3 17917419926339699140",
                  "12730499 353 18410577305862732618",
                  "12925494 130 18268702806225918089",
                  "13533116 47 18335985289740427858",
                  "13668630 136 13912607130317625338",
                  "13955234 65 18413101745984931458",
                  "14251732 16 18340769351164633387",
                  "14251764 75 17981601882272443800",
                  "14341114 176 18410857659473476100",
                  "146900 427 18202281441734645072",
                  "14848160 23 17967812734932450119",
                  "15183329 4 8862950489114110191",
                  "15475509 35 17023729132259237594",
                  "15880784 105 18411423903851417251",
                  "16120349 18 18342453756155933977",
                  "16760501 71 18341331196763203729",
                  "17844677 252 18341337690927705081",
                  "1813 80 16805325487247511053",
                  "18222031 100 16370730313834718678",
                  "190975 80 18337114579099088851",
                  "21049683 271 18263370205749719190",
                  "21065198 57 18337948974763379396",
                  "21065199 12 18335698304373333052",
                  "21130935 74 18410301294438532827",
                  "21197605 99 18337677532736404963",
                  "21267235 1 18338802213320103462",
                  "21792934 111 18333726889237514645",
                  "21859007 373 17532074035141289365",
                  "22122407 14 17489038136095971737",
                  "23557571 272 17530961337262294348",
                  "23559900 14 18187087226078166564",
                  "3178227 256 18411415104027904002",
                  "3545911 37 18408604760258744652",
                  "4340502 62 18408039628335570226",
                  "5104073 3 18336261232783528377",
                  "5374978 207 18408039602523314948",
                  "621550 34 18334851714916736772"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 40549, 10, -2 },
                  { 1608, 10, -2 },
                  { 251, 10, -2 },
                  { 85, 10, -2 },
                  { 1729, 10, -2 },
                  { 25, 10, -2 },
                  { -1, 10, -2 },
                  { 66, 10, -2 },
                  { -544, 10, -2 },
                  { -419, 10, -2 },
                  { -32, 10, -2 },
                  { 18, 10, -2 },
                  { 17, 10, -2 },
                  { 122, 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 { 860752, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2241, 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,
              8,
              5,
              14,
              3,
              6,
              7,
              13,
              2,
              9,
              12,
              4,
              11,
              10
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "32",
          "1 -0.57",
          "10 -0.15",
          "11 -0.15",
          "12 0.44",
          "14 -0.14",
          "15 0.56",
          "16 -0.15",
          "17 -0.14",
          "18 0.57",
          "19 -0.15",
          "2 -0.57",
          "20 0.06",
          "21 -0.3",
          "22 0.15",
          "23 0.15",
          "24 0.15",
          "25 0.15",
          "26 0.4",
          "27 0.15",
          "28 0.37",
          "29 0.15",
          "3 -0.46",
          "30 0.15",
          "31 0.15",
          "35 0.15",
          "36 0.15",
          "4 -0.55",
          "5 -0.49",
          "6 0.1",
          "7 0.12",
          "8 -0.15",
          "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 { 5, 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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 21 hydrophobe",
          "1 3 donor",
          "1 4 donor",
          "1 5 acceptor",
          "6 12 13 14 15 16 17 rings",
          "6 6 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      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
    }
  }
}