PC-Compounds ::= {
  {
    id {
      id cid 40490662
    },
    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
      },
      element {
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        14,
        15,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        21,
        21,
        21,
        22,
        22,
        22
      },
      aid2 {
        4,
        5,
        23,
        55,
        23,
        5,
        6,
        24,
        7,
        25,
        8,
        26,
        27,
        9,
        28,
        29,
        10,
        30,
        11,
        31,
        12,
        32,
        13,
        33,
        14,
        34,
        35,
        16,
        36,
        37,
        19,
        38,
        39,
        17,
        18,
        40,
        41,
        20,
        42,
        20,
        43,
        44,
        21,
        45,
        46,
        23,
        47,
        48,
        49,
        22,
        50,
        51,
        52,
        53,
        54
      },
      order {
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 4,
        above 1,
        top 5,
        bottom 6,
        below 24,
        parity clockwise,
        type tetrahedral
      },
      tetrahedral {
        center 5,
        above 1,
        top 7,
        bottom 4,
        below 25,
        parity counterclockwise,
        type tetrahedral
      },
      planar {
        left 8,
        ltop 6,
        lbottom 30,
        right 10,
        rtop 12,
        rbottom 32,
        parity same,
        type planar
      },
      planar {
        left 9,
        ltop 7,
        lbottom 31,
        right 11,
        rtop 13,
        rbottom 33,
        parity same,
        type planar
      },
      planar {
        left 16,
        ltop 13,
        lbottom 42,
        right 20,
        rtop 17,
        rbottom 49,
        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,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55
        },
        conformers {
          {
            x {
              { -1335, 10, -3 },
              { -8876, 10, -4 },
              { -18512, 10, -4 },
              { -15333, 10, -4 },
              { -3377, 10, -4 },
              { -14052, 10, -4 },
              { 10006, 10, -4 },
              { -2713, 10, -3 },
              { 20059, 10, -4 },
              { -33115, 10, -4 },
              { 26155, 10, -4 },
              { -27545, 10, -4 },
              { 24321, 10, -4 },
              { -37227, 10, -4 },
              { 25406, 10, -4 },
              { 374, 10, -2 },
              { 34842, 10, -4 },
              { 18495, 10, -4 },
              { -31769, 10, -4 },
              { 42088, 10, -4 },
              { 8961, 10, -4 },
              { 1842, 10, -4 },
              { -1929, 10, -3 },
              { -23022, 10, -4 },
              { -2976, 10, -4 },
              { -7427, 10, -4 },
              { -9013, 10, -4 },
              { 14111, 10, -4 },
              { 8965, 10, -4 },
              { -31902, 10, -4 },
              { 22585, 10, -4 },
              { -42495, 10, -4 },
              { 33082, 10, -4 },
              { -18105, 10, -4 },
              { -25233, 10, -4 },
              { 1688, 10, -3 },
              { 20217, 10, -4 },
              { -4656, 10, -3 },
              { -39846, 10, -4 },
              { 17768, 10, -4 },
              { 31067, 10, -4 },
              { 43365, 10, -4 },
              { 42401, 10, -4 },
              { 29411, 10, -4 },
              { 26053, 10, -4 },
              { 12922, 10, -4 },
              { -29675, 10, -4 },
              { -39303, 10, -4 },
              { 51621, 10, -4 },
              { 1482, 10, -4 },
              { 1452, 10, -3 },
              { 9017, 10, -4 },
              { -491, 10, -3 },
              { -4097, 10, -4 },
              { -79, 10, -3 }
            },
            y {
              { -19455, 10, -4 },
              { -5253, 10, -4 },
              { -2165, 10, -3 },
              { -12008, 10, -4 },
              { -20886, 10, -4 },
              { 2647, 10, -4 },
              { -15143, 10, -4 },
              { 10092, 10, -4 },
              { -25286, 10, -4 },
              { 13092, 10, -4 },
              { -25755, 10, -4 },
              { 9411, 10, -4 },
              { -16238, 10, -4 },
              { 1235, 10, -4 },
              { 20162, 10, -4 },
              { -10387, 10, -4 },
              { 10212, 10, -4 },
              { 29625, 10, -4 },
              { -2443, 10, -4 },
              { 1418, 10, -4 },
              { 39155, 10, -4 },
              { 48367, 10, -4 },
              { -10912, 10, -4 },
              { -15162, 10, -4 },
              { -30091, 10, -4 },
              { 549, 10, -3 },
              { 6599, 10, -4 },
              { -10411, 10, -4 },
              { -7143, 10, -4 },
              { 13145, 10, -4 },
              { -33059, 10, -4 },
              { 18577, 10, -4 },
              { -33988, 10, -4 },
              { 3972, 10, -4 },
              { 18759, 10, -4 },
              { -8493, 10, -4 },
              { -21925, 10, -4 },
              { 685, 10, -3 },
              { -7979, 10, -4 },
              { 14712, 10, -4 },
              { 26111, 10, -4 },
              { -16135, 10, -4 },
              { 15762, 10, -4 },
              { 4337, 10, -4 },
              { 3538, 10, -3 },
              { 23735, 10, -4 },
              { 6737, 10, -4 },
              { -7978, 10, -4 },
              { 4979, 10, -4 },
              { 33412, 10, -4 },
              { 45196, 10, -4 },
              { 54473, 10, -4 },
              { 55103, 10, -4 },
              { 42619, 10, -4 },
              { -10785, 10, -4 }
            },
            z {
              { 12372, 10, -4 },
              { -32056, 10, -4 },
              { -19634, 10, -4 },
              { 24457, 10, -4 },
              { 22569, 10, -4 },
              { 22714, 10, -4 },
              { 19036, 10, -4 },
              { 21603, 10, -4 },
              { 14377, 10, -4 },
              { 9981, 10, -4 },
              { 243, 10, -3 },
              { -3456, 10, -4 },
              { -903, 10, -3 },
              { -12099, 10, -4 },
              { -6215, 10, -4 },
              { -13466, 10, -4 },
              { 617, 10, -4 },
              { 3656, 10, -4 },
              { -25896, 10, -4 },
              { -9154, 10, -4 },
              { -356, 10, -3 },
              { 6219, 10, -4 },
              { -25464, 10, -4 },
              { 31371, 10, -4 },
              { 28239, 10, -4 },
              { 14495, 10, -4 },
              { 3164, 10, -3 },
              { 28045, 10, -4 },
              { 11702, 10, -4 },
              { 30879, 10, -4 },
              { 2157, 10, -3 },
              { 10194, 10, -4 },
              { 732, 10, -4 },
              { -2791, 10, -4 },
              { -8725, 10, -4 },
              { -7099, 10, -4 },
              { -17479, 10, -4 },
              { -13426, 10, -4 },
              { -6735, 10, -4 },
              { -11899, 10, -4 },
              { -13501, 10, -4 },
              { -20504, 10, -4 },
              { 6323, 10, -4 },
              { 8072, 10, -4 },
              { 9133, 10, -4 },
              { 11042, 10, -4 },
              { -31517, 10, -4 },
              { -31612, 10, -4 },
              { -12966, 10, -4 },
              { -9154, 10, -4 },
              { -10823, 10, -4 },
              { 11792, 10, -4 },
              { 851, 10, -4 },
              { 13399, 10, -4 },
              { -31564, 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 "0269D6A600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 147089, 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 { 3558, 10, -2 }
              },
              {
                urn {
                  label "Fingerprint",
                  name "Shape",
                  datatype stringlist,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value slist {
                  "12156800 1 15172706090542361812",
                  "12539773 59 17772495420149060537",
                  "13422730 73 18044069453675756597",
                  "14251764 3 17387666500782489596",
                  "18981168 100 17458343035196484970",
                  "238 59 18122897900568416160",
                  "35225 105 17329458522669438013",
                  "3524813 1 17386307397036389026",
                  "574716 61 18343862208184514051",
                  "6438718 38 17329702124861922232"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 45572, 10, -2 },
                  { 669, 10, -2 },
                  { 46, 10, -1 },
                  { 322, 10, -2 },
                  { 167, 10, -2 },
                  { 611, 10, -2 },
                  { -113, 10, -2 },
                  { -3, 10, -1 },
                  { -26, 10, -1 },
                  { 246, 10, -2 },
                  { 157, 10, -2 },
                  { -312, 10, -2 },
                  { -203, 10, -2 },
                  { -86, 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 { 870423, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2783, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 14, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              77,
              109,
              91,
              85,
              118,
              45,
              14,
              122,
              54,
              114,
              162,
              36,
              123,
              19,
              126,
              8,
              89,
              16,
              2,
              156,
              49,
              87,
              103,
              134,
              4,
              42,
              48,
              57,
              46,
              59,
              30,
              21,
              137,
              68,
              93,
              31,
              82,
              121,
              23,
              163,
              157,
              112,
              37,
              104,
              70,
              95,
              29,
              56,
              141,
              41,
              35,
              120,
              101,
              133,
              144,
              6,
              148,
              5,
              69,
              142,
              143,
              98,
              17,
              75,
              161,
              64,
              83,
              153,
              26,
              55,
              81,
              28,
              27,
              65,
              152,
              147,
              149,
              76,
              52,
              158,
              130,
              71,
              15,
              7,
              80,
              92,
              53,
              140,
              129,
              10,
              62,
              136,
              20,
              155,
              73,
              12,
              43,
              72,
              131,
              113,
              84,
              78,
              119,
              22,
              128,
              74,
              100,
              105,
              44,
              151,
              32,
              117,
              127,
              50,
              67,
              154,
              34,
              110,
              66,
              11,
              138,
              102,
              39,
              79,
              97,
              116,
              63,
              13,
              58,
              108,
              150,
              107,
              159,
              88,
              18,
              61,
              90,
              99,
              38,
              47,
              135,
              106,
              145,
              25,
              96,
              33,
              3,
              124,
              51,
              146,
              94,
              160,
              115,
              60,
              24,
              125,
              9,
              132,
              40,
              139,
              86,
              111
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "27",
          "1 -0.3",
          "10 -0.29",
          "11 -0.29",
          "12 0.14",
          "13 0.28",
          "16 -0.29",
          "17 0.14",
          "19 0.06",
          "2 -0.65",
          "20 -0.29",
          "23 0.66",
          "24 0.1",
          "25 0.1",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "4 -0.05",
          "42 0.15",
          "49 0.15",
          "5 -0.05",
          "55 0.5",
          "6 0.23",
          "7 0.23",
          "8 -0.29",
          "9 -0.29"
        }
      },
      {
        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 { 146, 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 {
          "7",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 22 hydrophobe",
          "1 3 acceptor",
          "3 2 3 23 anion",
          "4 10 12 14 19 hydrophobe",
          "5 15 17 18 20 21 hydrophobe"
        }
      }
    },
    count {
      heavy-atom 23,
      atom-chiral 2,
      atom-chiral-def 2,
      atom-chiral-undef 0,
      bond-chiral 3,
      bond-chiral-def 3,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}