PC-Compounds ::= {
  {
    id {
      id cid 70636886
    },
    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
      },
      element {
        o,
        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,
        h,
        h,
        h,
        h
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        5,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        11,
        11,
        11,
        12,
        12,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        22,
        22,
        22,
        24,
        24,
        24
      },
      aid2 {
        7,
        39,
        21,
        59,
        23,
        60,
        23,
        6,
        7,
        10,
        25,
        8,
        12,
        26,
        9,
        27,
        9,
        28,
        29,
        30,
        31,
        11,
        32,
        33,
        13,
        34,
        35,
        14,
        36,
        15,
        37,
        38,
        16,
        40,
        17,
        41,
        42,
        18,
        43,
        44,
        20,
        45,
        46,
        19,
        47,
        48,
        21,
        49,
        50,
        23,
        51,
        52,
        22,
        53,
        24,
        54,
        55,
        56,
        57,
        58
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        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,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 5,
        above 6,
        top 10,
        bottom 7,
        below 25,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 6,
        above 5,
        top 12,
        bottom 8,
        below 26,
        parity counterclockwise,
        type tetrahedral
      },
      tetrahedral {
        center 7,
        above 1,
        top 5,
        bottom 9,
        below 27,
        parity any,
        type tetrahedral
      },
      tetrahedral {
        center 21,
        above 2,
        top 19,
        bottom 22,
        below 53,
        parity any,
        type tetrahedral
      },
      planar {
        left 12,
        ltop 6,
        lbottom 36,
        right 14,
        rtop 40,
        rbottom 16,
        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,
          37,
          38,
          39,
          40,
          41,
          42,
          43,
          44,
          45,
          46,
          47,
          48,
          49,
          50,
          51,
          52,
          53,
          54,
          55,
          56,
          57,
          58,
          59,
          60
        },
        conformers {
          {
            x {
              { 14499, 10, -4 },
              { 7793, 10, -4 },
              { -77248, 10, -4 },
              { -6628, 10, -3 },
              { 21636, 10, -4 },
              { 34923, 10, -4 },
              { 23661, 10, -4 },
              { 45411, 10, -4 },
              { 38038, 10, -4 },
              { 9364, 10, -4 },
              { -3279, 10, -4 },
              { 37636, 10, -4 },
              { -15603, 10, -4 },
              { 39767, 10, -4 },
              { -28609, 10, -4 },
              { 42444, 10, -4 },
              { -4126, 10, -3 },
              { 31572, 10, -4 },
              { 17568, 10, -4 },
              { -53822, 10, -4 },
              { 6941, 10, -4 },
              { -7314, 10, -4 },
              { -66103, 10, -4 },
              { -11736, 10, -4 },
              { 2059, 10, -3 },
              { 34958, 10, -4 },
              { 22466, 10, -4 },
              { 4998, 10, -3 },
              { 53532, 10, -4 },
              { 42603, 10, -4 },
              { 38489, 10, -4 },
              { 8166, 10, -4 },
              { 10621, 10, -4 },
              { -2253, 10, -4 },
              { -483, 10, -3 },
              { 37794, 10, -4 },
              { -14166, 10, -4 },
              { -16626, 10, -4 },
              { 16798, 10, -4 },
              { 39615, 10, -4 },
              { -30051, 10, -4 },
              { -27444, 10, -4 },
              { 52072, 10, -4 },
              { 43469, 10, -4 },
              { -39763, 10, -4 },
              { -42705, 10, -4 },
              { 34161, 10, -4 },
              { 315, 10, -2 },
              { 1492, 10, -3 },
              { 17775, 10, -4 },
              { -55502, 10, -4 },
              { -52583, 10, -4 },
              { 9007, 10, -4 },
              { -14327, 10, -4 },
              { -8188, 10, -4 },
              { -5634, 10, -4 },
              { -11096, 10, -4 },
              { -22135, 10, -4 },
              { 1146, 10, -4 },
              { -85265, 10, -4 }
            },
            y {
              { -431, 10, -2 },
              { 51247, 10, -4 },
              { -5412, 10, -4 },
              { 1716, 10, -4 },
              { -20202, 10, -4 },
              { -14069, 10, -4 },
              { -35003, 10, -4 },
              { -24394, 10, -4 },
              { -37742, 10, -4 },
              { -14368, 10, -4 },
              { -1664, 10, -3 },
              { -426, 10, -4 },
              { -11085, 10, -4 },
              { 10377, 10, -4 },
              { -13006, 10, -4 },
              { 24095, 10, -4 },
              { -7434, 10, -4 },
              { 34249, 10, -4 },
              { 29994, 10, -4 },
              { -9144, 10, -4 },
              { 40462, 10, -4 },
              { 34781, 10, -4 },
              { -364, 10, -3 },
              { 28744, 10, -4 },
              { -18918, 10, -4 },
              { -13762, 10, -4 },
              { -36932, 10, -4 },
              { -21803, 10, -4 },
              { -25055, 10, -4 },
              { -45477, 10, -4 },
              { -41384, 10, -4 },
              { -18606, 10, -4 },
              { -356, 10, -3 },
              { -11775, 10, -4 },
              { -27317, 10, -4 },
              { 647, 10, -4 },
              { -379, 10, -4 },
              { -15935, 10, -4 },
              { -52376, 10, -4 },
              { 9398, 10, -4 },
              { -23725, 10, -4 },
              { -8293, 10, -4 },
              { 2759, 10, -3 },
              { 23757, 10, -4 },
              { 3222, 10, -4 },
              { -12365, 10, -4 },
              { 43931, 10, -4 },
              { 35683, 10, -4 },
              { 20531, 10, -4 },
              { 28339, 10, -4 },
              { -19783, 10, -4 },
              { -3864, 10, -4 },
              { 44546, 10, -4 },
              { 4283, 10, -3 },
              { 27168, 10, -4 },
              { 20062, 10, -4 },
              { 3606, 10, -3 },
              { 25385, 10, -4 },
              { 57863, 10, -4 },
              { -1888, 10, -4 }
            },
            z {
              { 5194, 10, -4 },
              { 6632, 10, -4 },
              { 5986, 10, -4 },
              { -12577, 10, -4 },
              { 1316, 10, -4 },
              { -3332, 10, -4 },
              { -1938, 10, -4 },
              { 1076, 10, -4 },
              { 2346, 10, -4 },
              { -56, 10, -2 },
              { 2667, 10, -4 },
              { 2111, 10, -4 },
              { -4499, 10, -4 },
              { -5542, 10, -4 },
              { 336, 10, -3 },
              { -57, 10, -4 },
              { -3229, 10, -4 },
              { -3738, 10, -4 },
              { 917, 10, -4 },
              { 5307, 10, -4 },
              { -2654, 10, -4 },
              { -2715, 10, -4 },
              { -1583, 10, -4 },
              { 10553, 10, -4 },
              { 12191, 10, -4 },
              { -14327, 10, -4 },
              { -12669, 10, -4 },
              { 10706, 10, -4 },
              { -6254, 10, -4 },
              { -3922, 10, -4 },
              { 1268, 10, -3 },
              { -15644, 10, -4 },
              { -6929, 10, -4 },
              { 12442, 10, -4 },
              { 4504, 10, -4 },
              { 12934, 10, -4 },
              { -6411, 10, -4 },
              { -14285, 10, -4 },
              { 3399, 10, -4 },
              { -16368, 10, -4 },
              { 5221, 10, -4 },
              { 13203, 10, -4 },
              { -3972, 10, -4 },
              { 10861, 10, -4 },
              { -5386, 10, -4 },
              { -12925, 10, -4 },
              { 713, 10, -4 },
              { -14619, 10, -4 },
              { -3918, 10, -4 },
              { 11757, 10, -4 },
              { 7306, 10, -4 },
              { 14824, 10, -4 },
              { -12619, 10, -4 },
              { -5237, 10, -4 },
              { -10557, 10, -4 },
              { 13222, 10, -4 },
              { 18664, 10, -4 },
              { 9854, 10, -4 },
              { 4066, 10, -4 },
              { 1565, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value sval "0435D55600000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 277027, 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 { 60955, 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 {
                  "10411042 1 18121781630496008358",
                  "10675989 125 18269278043674513465",
                  "11014199 57 18050851014131610734",
                  "12838862 33 18268697489261912816",
                  "12925494 130 18122062267874104875",
                  "1361 2 18339080500866493833",
                  "13878862 14 18262778740643263207",
                  "14117953 113 18339643451411154940",
                  "14415360 78 17761757860265141724",
                  "14784336 7 17700693124174543441",
                  "15400415 2 17690279735084095881",
                  "15483637 11 18120936096915428197",
                  "16760501 71 18338521966756871315",
                  "19930381 70 18337670927096795698",
                  "21344244 78 18045197394209634218",
                  "3014063 31 18410857667931769380",
                  "373842 8 18339356375417158569",
                  "44555599 121 18272094830357833601"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 47043, 10, -2 },
                  { 1363, 10, -2 },
                  { 692, 10, -2 },
                  { 82, 10, -2 },
                  { 3347, 10, -2 },
                  { 532, 10, -2 },
                  { 1, 10, -2 },
                  { -579, 10, -2 },
                  { 75, 10, -2 },
                  { -866, 10, -2 },
                  { -86, 10, -2 },
                  { 43, 10, -2 },
                  { 15, 10, -2 },
                  { -3, 10, -1 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 906919, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 287, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 12, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              149,
              172,
              34,
              26,
              50,
              180,
              93,
              78,
              83,
              132,
              165,
              166,
              74,
              54,
              152,
              6,
              91,
              110,
              30,
              95,
              87,
              16,
              43,
              99,
              104,
              135,
              76,
              47,
              27,
              156,
              127,
              25,
              10,
              62,
              119,
              48,
              117,
              92,
              151,
              75,
              182,
              158,
              136,
              144,
              70,
              115,
              81,
              28,
              20,
              123,
              52,
              71,
              170,
              86,
              80,
              142,
              102,
              9,
              94,
              89,
              14,
              57,
              177,
              112,
              116,
              11,
              5,
              59,
              82,
              64,
              108,
              121,
              33,
              114,
              181,
              179,
              124,
              131,
              125,
              22,
              139,
              2,
              37,
              150,
              29,
              140,
              146,
              109,
              129,
              19,
              96,
              155,
              154,
              79,
              31,
              42,
              163,
              98,
              128,
              143,
              183,
              171,
              18,
              24,
              105,
              126,
              153,
              49,
              58,
              38,
              138,
              111,
              77,
              97,
              159,
              21,
              35,
              162,
              90,
              32,
              175,
              7,
              46,
              72,
              15,
              157,
              45,
              17,
              60,
              167,
              100,
              161,
              174,
              148,
              106,
              44,
              113,
              63,
              68,
              120,
              61,
              130,
              53,
              122,
              67,
              39,
              84,
              51,
              107,
              36,
              173,
              69,
              133,
              3,
              41,
              4,
              137,
              141,
              101,
              55,
              169,
              118,
              65,
              85,
              178,
              66,
              13,
              73,
              134,
              168,
              23,
              160,
              145,
              103,
              12,
              164,
              88,
              8,
              56,
              176,
              40,
              147
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "17",
          "1 -0.68",
          "12 -0.29",
          "14 -0.29",
          "16 0.14",
          "2 -0.68",
          "20 0.06",
          "21 0.28",
          "23 0.66",
          "3 -0.65",
          "36 0.15",
          "39 0.4",
          "4 -0.57",
          "40 0.15",
          "59 0.4",
          "6 0.14",
          "60 0.5",
          "7 0.28"
        }
      },
      {
        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 {
          "12",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 2 donor",
          "1 24 hydrophobe",
          "1 3 acceptor",
          "1 4 acceptor",
          "3 10 11 13 hydrophobe",
          "3 15 17 20 hydrophobe",
          "3 3 4 23 anion",
          "4 14 16 18 19 hydrophobe",
          "5 5 6 7 8 9 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 4,
      atom-chiral-def 2,
      atom-chiral-undef 2,
      bond-chiral 1,
      bond-chiral-def 1,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}