PC-Compounds ::= {
  {
    id {
      id cid 24944713
    },
    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,
        61,
        62,
        63,
        64,
        65,
        66,
        67,
        68,
        69,
        70
      },
      element {
        o,
        o,
        o,
        o,
        o,
        o,
        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,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        4,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        20,
        21,
        21,
        21,
        22,
        22,
        22,
        23,
        23,
        23,
        24,
        24,
        24,
        25,
        25,
        25,
        26,
        26,
        26,
        27,
        27,
        27
      },
      aid2 {
        3,
        16,
        16,
        5,
        5,
        28,
        28,
        8,
        10,
        12,
        29,
        9,
        16,
        30,
        13,
        14,
        15,
        11,
        31,
        32,
        17,
        18,
        19,
        33,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        21,
        23,
        24,
        25,
        22,
        54,
        55,
        26,
        27,
        56,
        57,
        58,
        59,
        60,
        61,
        62,
        63,
        64,
        65,
        28,
        66,
        67,
        68,
        69,
        70
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 8,
        top 10,
        bottom 12,
        below 29,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 8,
        above 7,
        top 9,
        bottom 16,
        below 30,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 22,
        above 21,
        top 26,
        bottom 27,
        below 56,
        parity any,
        type tetrahedral
      }
    },
    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,
          61,
          62,
          63,
          64,
          65,
          66,
          67,
          68,
          69,
          70
        },
        conformers {
          {
            x {
              { 12334, 10, -4 },
              { 27523, 10, -4 },
              { 4823, 10, -4 },
              { -13828, 10, -4 },
              { -1615, 10, -4 },
              { -21913, 10, -4 },
              { 2861, 10, -3 },
              { 32641, 10, -4 },
              { 48019, 10, -4 },
              { 15554, 10, -4 },
              { 13885, 10, -4 },
              { 27324, 10, -4 },
              { 55593, 10, -4 },
              { 53662, 10, -4 },
              { 51501, 10, -4 },
              { 2416, 10, -3 },
              { 1339, 10, -3 },
              { 26223, 10, -4 },
              { 1373, 10, -4 },
              { -54364, 10, -4 },
              { -49852, 10, -4 },
              { -36219, 10, -4 },
              { -62917, 10, -4 },
              { -42186, 10, -4 },
              { -62811, 10, -4 },
              { -36581, 10, -4 },
              { -30898, 10, -4 },
              { -23431, 10, -4 },
              { 36816, 10, -4 },
              { 29854, 10, -4 },
              { 6805, 10, -4 },
              { 14973, 10, -4 },
              { 17062, 10, -4 },
              { 29869, 10, -4 },
              { 33705, 10, -4 },
              { 55741, 10, -4 },
              { 51171, 10, -4 },
              { 66091, 10, -4 },
              { 48939, 10, -4 },
              { 64307, 10, -4 },
              { 5336, 10, -3 },
              { 47192, 10, -4 },
              { 47659, 10, -4 },
              { 62333, 10, -4 },
              { 6124, 10, -4 },
              { 23128, 10, -4 },
              { 10388, 10, -4 },
              { 27996, 10, -4 },
              { 24747, 10, -4 },
              { 35371, 10, -4 },
              { 153, 10, -3 },
              { 535, 10, -4 },
              { -7692, 10, -4 },
              { -57679, 10, -4 },
              { -49083, 10, -4 },
              { -28694, 10, -4 },
              { -71669, 10, -4 },
              { -66645, 10, -4 },
              { -57439, 10, -4 },
              { -35327, 10, -4 },
              { -36644, 10, -4 },
              { -45405, 10, -4 },
              { -57022, 10, -4 },
              { -66316, 10, -4 },
              { -71617, 10, -4 },
              { -44018, 10, -4 },
              { -39536, 10, -4 },
              { -37434, 10, -4 },
              { -3032, 10, -3 },
              { -20825, 10, -4 }
            },
            y {
              { 14382, 10, -4 },
              { 22458, 10, -4 },
              { 25865, 10, -4 },
              { 15191, 10, -4 },
              { 22802, 10, -4 },
              { 36312, 10, -4 },
              { -10703, 10, -4 },
              { 2378, 10, -4 },
              { 567, 10, -3 },
              { -17454, 10, -4 },
              { -32808, 10, -4 },
              { -7193, 10, -4 },
              { -6279, 10, -4 },
              { 7617, 10, -4 },
              { 18183, 10, -4 },
              { 1429, 10, -3 },
              { -36159, 10, -4 },
              { -39863, 10, -4 },
              { -3859, 10, -3 },
              { -11194, 10, -4 },
              { -719, 10, -4 },
              { 6252, 10, -4 },
              { -3922, 10, -4 },
              { -1734, 10, -3 },
              { -22439, 10, -4 },
              { 1714, 10, -3 },
              { 11912, 10, -4 },
              { 2421, 10, -3 },
              { -17758, 10, -4 },
              { 76, 10, -3 },
              { -1225, 10, -3 },
              { -15866, 10, -4 },
              { -4285, 10, -4 },
              { -15822, 10, -4 },
              { 869, 10, -4 },
              { -15113, 10, -4 },
              { -9126, 10, -4 },
              { -3711, 10, -4 },
              { 1572, 10, -3 },
              { 10266, 10, -4 },
              { -1603, 10, -4 },
              { 27235, 10, -4 },
              { 17305, 10, -4 },
              { 19733, 10, -4 },
              { -29845, 10, -4 },
              { -35075, 10, -4 },
              { -4659, 10, -3 },
              { -36656, 10, -4 },
              { -50732, 10, -4 },
              { -3817, 10, -3 },
              { -36754, 10, -4 },
              { -49406, 10, -4 },
              { -33925, 10, -4 },
              { 6812, 10, -4 },
              { -6086, 10, -4 },
              { -1188, 10, -4 },
              { 817, 10, -4 },
              { -11007, 10, -4 },
              { 3789, 10, -4 },
              { -22029, 10, -4 },
              { -10102, 10, -4 },
              { -25224, 10, -4 },
              { -28135, 10, -4 },
              { -29469, 10, -4 },
              { -18388, 10, -4 },
              { 24756, 10, -4 },
              { 13052, 10, -4 },
              { 19854, 10, -4 },
              { 4091, 10, -4 },
              { 16046, 10, -4 }
            },
            z {
              { 6755, 10, -4 },
              { -8573, 10, -4 },
              { 1958, 10, -4 },
              { -8573, 10, -4 },
              { -10696, 10, -4 },
              { -3912, 10, -4 },
              { -3241, 10, -4 },
              { 4457, 10, -4 },
              { 5312, 10, -4 },
              { 1788, 10, -4 },
              { -53, 10, -3 },
              { -18234, 10, -4 },
              { 11557, 10, -4 },
              { -8976, 10, -4 },
              { 135, 10, -2 },
              { -112, 10, -4 },
              { -15541, 10, -4 },
              { 5496, 10, -4 },
              { 6207, 10, -4 },
              { 25, 10, -4 },
              { 10623, 10, -4 },
              { 8297, 10, -4 },
              { -10558, 10, -4 },
              { -7121, 10, -4 },
              { 6146, 10, -4 },
              { -258, 10, -3 },
              { 21534, 10, -4 },
              { -5008, 10, -4 },
              { -2265, 10, -4 },
              { 1499, 10, -3 },
              { -2328, 10, -4 },
              { 12647, 10, -4 },
              { -20773, 10, -4 },
              { -24431, 10, -4 },
              { -21773, 10, -4 },
              { 5113, 10, -4 },
              { 21169, 10, -4 },
              { 13433, 10, -4 },
              { -14548, 10, -4 },
              { -8387, 10, -4 },
              { -14856, 10, -4 },
              { 9103, 10, -4 },
              { 23723, 10, -4 },
              { 14141, 10, -4 },
              { -20766, 10, -4 },
              { -20371, 10, -4 },
              { -17114, 10, -4 },
              { 15824, 10, -4 },
              { 5682, 10, -4 },
              { -259, 10, -4 },
              { 17009, 10, -4 },
              { 4673, 10, -4 },
              { 219, 10, -3 },
              { 12219, 10, -4 },
              { 20188, 10, -4 },
              { 5493, 10, -4 },
              { -5965, 10, -4 },
              { -18054, 10, -4 },
              { -15985, 10, -4 },
              { 24, 10, -4 },
              { -1317, 10, -3 },
              { -14039, 10, -4 },
              { 135, 10, -2 },
              { -1495, 10, -4 },
              { 11256, 10, -4 },
              { 68, 10, -4 },
              { -12264, 10, -4 },
              { 25302, 10, -4 },
              { 29183, 10, -4 },
              { 20406, 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 "017CA04900000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 801527, 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 { 46005, 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 {
                  "11136131 41 18188201001968475626",
                  "11421498 54 17131838629501586312",
                  "12596602 18 17275107240816239513",
                  "13402501 40 18336264634661305547",
                  "13583140 156 17846489306146435009",
                  "20028762 73 18342739666958181398",
                  "20764821 26 18046087092183920775",
                  "21033648 29 12180135327528184700",
                  "21197605 99 18340769354996007082",
                  "21315764 371 18271817825429097825",
                  "21673915 165 18413108368359972535",
                  "23559900 14 17904475208721943576",
                  "3737641 26 18270127807485500423",
                  "373842 8 18263367043657374339",
                  "463206 1 18267868466226227555",
                  "469060 322 18261398866524761957",
                  "484989 97 18269287768551071134",
                  "5309563 4 18337954597308177317",
                  "59755656 215 18408600370717914935",
                  "6433294 58 18266459798146250023"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 54101, 10, -2 },
                  { 1424, 10, -2 },
                  { 479, 10, -2 },
                  { 144, 10, -2 },
                  { 1092, 10, -2 },
                  { 325, 10, -2 },
                  { 7, 10, -2 },
                  { 6, 10, -1 },
                  { 206, 10, -2 },
                  { -91, 10, -2 },
                  { -35, 10, -2 },
                  { -9, 10, -2 },
                  { -3, 10, -2 },
                  { 34, 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 { 1035505, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3342, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 18, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              25,
              31,
              17,
              30,
              22,
              24,
              16,
              23,
              20,
              12,
              6,
              28,
              4,
              26,
              19,
              33,
              5,
              27,
              11,
              10,
              7,
              21,
              14,
              8,
              13,
              15,
              29,
              3,
              2,
              32,
              18,
              9
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "8",
          "1 -0.15",
          "16 0.66",
          "2 -0.57",
          "26 0.06",
          "28 0.66",
          "4 -0.15",
          "6 -0.57",
          "8 0.06"
        }
      },
      {
        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 { 14, 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 12 hydrophobe",
          "1 2 acceptor",
          "1 27 hydrophobe",
          "1 6 acceptor",
          "4 11 17 18 19 hydrophobe",
          "4 20 21 22 26 hydrophobe",
          "4 20 23 24 25 hydrophobe",
          "4 9 13 14 15 hydrophobe",
          "5 7 8 9 10 11 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 28,
      atom-chiral 3,
      atom-chiral-def 0,
      atom-chiral-undef 3,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}