PC-Compounds ::= {
  {
    id {
      id cid 1550884
    },
    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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        2,
        2,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16
      },
      aid2 {
        11,
        3,
        4,
        17,
        18,
        5,
        19,
        20,
        6,
        21,
        22,
        7,
        23,
        24,
        8,
        25,
        26,
        9,
        11,
        27,
        28,
        29,
        10,
        30,
        12,
        13,
        31,
        14,
        32,
        15,
        33,
        16,
        34,
        16,
        35,
        36
      },
      order {
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 7,
        ltop 5,
        lbottom 11,
        right 9,
        rtop 10,
        rbottom 30,
        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,
          30,
          31,
          32,
          33,
          34,
          35,
          36
        },
        conformers {
          {
            x {
              { 5424, 10, -4 },
              { 26541, 10, -4 },
              { 15104, 10, -4 },
              { 37327, 10, -4 },
              { 4013, 10, -4 },
              { 48485, 10, -4 },
              { -6836, 10, -4 },
              { 59363, 10, -4 },
              { -18601, 10, -4 },
              { -23279, 10, -4 },
              { -47, 10, -2 },
              { -2013, 10, -3 },
              { -3079, 10, -3 },
              { -24571, 10, -4 },
              { -35229, 10, -4 },
              { -32121, 10, -4 },
              { 22406, 10, -4 },
              { 31085, 10, -4 },
              { 10663, 10, -4 },
              { 19336, 10, -4 },
              { 32813, 10, -4 },
              { 41523, 10, -4 },
              { -365, 10, -4 },
              { 8445, 10, -4 },
              { 52926, 10, -4 },
              { 44351, 10, -4 },
              { 55314, 10, -4 },
              { 67232, 10, -4 },
              { 63933, 10, -4 },
              { -25717, 10, -4 },
              { -12857, 10, -4 },
              { -14256, 10, -4 },
              { -33282, 10, -4 },
              { -22149, 10, -4 },
              { -41107, 10, -4 },
              { -35577, 10, -4 }
            },
            y {
              { 39063, 10, -4 },
              { -1324, 10, -4 },
              { 5453, 10, -4 },
              { -7066, 10, -4 },
              { 11413, 10, -4 },
              { -13761, 10, -4 },
              { 185, 10, -2 },
              { -19246, 10, -4 },
              { 13492, 10, -4 },
              { -259, 10, -4 },
              { 32907, 10, -4 },
              { -1004, 10, -3 },
              { -3322, 10, -4 },
              { -23117, 10, -4 },
              { -16398, 10, -4 },
              { -26296, 10, -4 },
              { -9361, 10, -4 },
              { 596, 10, -3 },
              { -1842, 10, -4 },
              { 13411, 10, -4 },
              { -14358, 10, -4 },
              { 978, 10, -4 },
              { 336, 10, -3 },
              { 18318, 10, -4 },
              { -6539, 10, -4 },
              { -21938, 10, -4 },
              { -26734, 10, -4 },
              { -23997, 10, -4 },
              { -1125, 10, -3 },
              { 19699, 10, -4 },
              { 37908, 10, -4 },
              { -77, 10, -2 },
              { 4295, 10, -4 },
              { -30824, 10, -4 },
              { -18875, 10, -4 },
              { -36476, 10, -4 }
            },
            z {
              { -313, 10, -4 },
              { 6314, 10, -4 },
              { -1311, 10, -4 },
              { -2903, 10, -4 },
              { 749, 10, -3 },
              { 5127, 10, -4 },
              { -23, 10, -3 },
              { -3968, 10, -4 },
              { -4407, 10, -4 },
              { -2343, 10, -4 },
              { -3446, 10, -4 },
              { -11684, 10, -4 },
              { 8929, 10, -4 },
              { -972, 10, -3 },
              { 10894, 10, -4 },
              { 1569, 10, -4 },
              { 1253, 10, -3 },
              { 13142, 10, -4 },
              { -8202, 10, -4 },
              { -7577, 10, -4 },
              { -9739, 10, -4 },
              { -9064, 10, -4 },
              { 13519, 10, -4 },
              { 14777, 10, -4 },
              { 12077, 10, -4 },
              { 11145, 10, -4 },
              { -10851, 10, -4 },
              { 1973, 10, -4 },
              { -9884, 10, -4 },
              { -9819, 10, -4 },
              { -8942, 10, -4 },
              { -20526, 10, -4 },
              { 16274, 10, -4 },
              { -16978, 10, -4 },
              { 19685, 10, -4 },
              { 3101, 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 "0017AA2400000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 238779, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 25384, 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 18338516310047773430",
                  "11056379 131 18267031548967312636",
                  "11370993 144 17274824597861573242",
                  "12553582 1 18335690641972524026",
                  "12757275 245 18338796698355001558",
                  "13257819 37 17681543745701710693",
                  "13533116 47 17836648896601141779",
                  "14251731 5 18410574028291392082",
                  "14251764 30 17823716315700914875",
                  "15042514 8 18338241444571810393",
                  "17780758 139 17703511008829984722",
                  "1813 80 18341066201638804878",
                  "20291156 8 18408603690606191878",
                  "20645477 70 17758939803937017503",
                  "20871998 22 18266174109595664393",
                  "22445834 79 17622171582696175481",
                  "23557571 272 18056762031882806132",
                  "23559900 14 18339348692163758368",
                  "23598288 3 18263093149075966101",
                  "27216 239 10879990298119582295",
                  "458136 41 17469896939894584361"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 3234, 10, -1 },
                  { 915, 10, -2 },
                  { 384, 10, -2 },
                  { 1, 10, 0 },
                  { 1631, 10, -2 },
                  { 33, 10, -1 },
                  { 1, 10, -2 },
                  { -1018, 10, -2 },
                  { 53, 10, -2 },
                  { -13, 10, -1 },
                  { -44, 10, -2 },
                  { -54, 10, -2 },
                  { -34, 10, -2 },
                  { 27, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 642931, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 1916, 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,
              64,
              69,
              51,
              52,
              46,
              49,
              65,
              45,
              57,
              37,
              43,
              20,
              27,
              22,
              61,
              59,
              30,
              53,
              54,
              13,
              50,
              23,
              63,
              42,
              11,
              5,
              21,
              55,
              14,
              38,
              66,
              33,
              36,
              6,
              56,
              8,
              29,
              40,
              58,
              67,
              12,
              34,
              4,
              44,
              16,
              41,
              19,
              18,
              68,
              2,
              32,
              10,
              7,
              48,
              47,
              62,
              25,
              31,
              39,
              26,
              24,
              17,
              60,
              35,
              9,
              15,
              28,
              3
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "18",
          "1 -0.57",
          "10 0.03",
          "11 0.5",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "30 0.15",
          "31 0.06",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "5 0.14",
          "7 -0.12",
          "9 -0.18"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 7, 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 {
          "5",
          "1 1 acceptor",
          "1 8 hydrophobe",
          "3 2 4 6 hydrophobe",
          "3 3 5 7 hydrophobe",
          "6 10 12 13 14 15 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 1
    }
  }
}