PC-Compounds ::= {
  {
    id {
      id cid 70696972
    },
    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
      },
      element {
        o,
        o,
        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,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        5,
        6,
        6,
        7,
        7,
        8,
        9,
        9,
        9,
        10,
        10,
        10,
        11,
        12,
        13,
        14,
        15,
        15,
        16,
        17,
        18,
        18,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24,
        24,
        25,
        26,
        27,
        28,
        28,
        28,
        29,
        29,
        29,
        30,
        30,
        30,
        31,
        31,
        31,
        32,
        32,
        32,
        33,
        33,
        33
      },
      aid2 {
        11,
        28,
        12,
        29,
        13,
        30,
        14,
        31,
        15,
        32,
        18,
        33,
        25,
        61,
        26,
        11,
        12,
        21,
        13,
        14,
        22,
        16,
        17,
        19,
        20,
        16,
        17,
        34,
        35,
        19,
        20,
        36,
        37,
        23,
        38,
        24,
        39,
        25,
        40,
        26,
        41,
        27,
        27,
        42,
        43,
        44,
        45,
        46,
        47,
        48,
        49,
        50,
        51,
        52,
        53,
        54,
        55,
        56,
        57,
        58,
        59,
        60
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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
      }
    },
    stereo {
      planar {
        left 21,
        ltop 9,
        lbottom 38,
        right 23,
        rtop 40,
        rbottom 25,
        parity opposite,
        type planar
      },
      planar {
        left 22,
        ltop 10,
        lbottom 39,
        right 24,
        rtop 41,
        rbottom 26,
        parity opposite,
        type planar
      },
      planar {
        left 25,
        ltop 7,
        lbottom 23,
        right 27,
        rtop 26,
        rbottom 42,
        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,
          56,
          57,
          58,
          59,
          60,
          61
        },
        conformers {
          {
            x {
              { 56431, 10, -4 },
              { 43203, 10, -4 },
              { -43742, 10, -4 },
              { -55569, 10, -4 },
              { 84059, 10, -4 },
              { -8427, 10, -3 },
              { 13114, 10, -4 },
              { -13664, 10, -4 },
              { 49461, 10, -4 },
              { -49295, 10, -4 },
              { 58596, 10, -4 },
              { 51951, 10, -4 },
              { -52201, 10, -4 },
              { -58143, 10, -4 },
              { 72712, 10, -4 },
              { 70221, 10, -4 },
              { 63577, 10, -4 },
              { -72799, 10, -4 },
              { -63952, 10, -4 },
              { -69894, 10, -4 },
              { 3718, 10, -3 },
              { -36883, 10, -4 },
              { 24716, 10, -4 },
              { -24519, 10, -4 },
              { 12266, 10, -4 },
              { -12682, 10, -4 },
              { 385, 10, -4 },
              { 49312, 10, -4 },
              { 45151, 10, -4 },
              { -45826, 10, -4 },
              { -48258, 10, -4 },
              { 85973, 10, -4 },
              { -86612, 10, -4 },
              { 77358, 10, -4 },
              { 64956, 10, -4 },
              { -65658, 10, -4 },
              { -76806, 10, -4 },
              { 38807, 10, -4 },
              { -38422, 10, -4 },
              { 23558, 10, -4 },
              { -22907, 10, -4 },
              { -25, 10, -4 },
              { 5504, 10, -3 },
              { 39453, 10, -4 },
              { 47958, 10, -4 },
              { 54744, 10, -4 },
              { 44737, 10, -4 },
              { 37137, 10, -4 },
              { -38041, 10, -4 },
              { -45135, 10, -4 },
              { -55581, 10, -4 },
              { -46569, 10, -4 },
              { -38549, 10, -4 },
              { -54008, 10, -4 },
              { 95484, 10, -4 },
              { 78182, 10, -4 },
              { 8689, 10, -3 },
              { -96167, 10, -4 },
              { -78966, 10, -4 },
              { -87674, 10, -4 },
              { 4226, 10, -4 }
            },
            y {
              { 22287, 10, -4 },
              { -20861, 10, -4 },
              { 20058, 10, -4 },
              { -20489, 10, -4 },
              { -1073, 10, -4 },
              { -2593, 10, -4 },
              { 2332, 10, -4 },
              { 2147, 10, -4 },
              { 732, 10, -4 },
              { -191, 10, -4 },
              { 11268, 10, -4 },
              { -1041, 10, -3 },
              { 959, 10, -3 },
              { -10781, 10, -4 },
              { -479, 10, -4 },
              { 10663, 10, -4 },
              { -11015, 10, -4 },
              { -1808, 10, -4 },
              { 8782, 10, -4 },
              { -1159, 10, -3 },
              { 1373, 10, -4 },
              { 662, 10, -4 },
              { 855, 10, -4 },
              { 411, 10, -4 },
              { 1459, 10, -4 },
              { 1227, 10, -4 },
              { 832, 10, -4 },
              { 33092, 10, -4 },
              { -31395, 10, -4 },
              { 31809, 10, -4 },
              { -31882, 10, -4 },
              { -12758, 10, -4 },
              { 7746, 10, -4 },
              { 18861, 10, -4 },
              { -19925, 10, -4 },
              { 16672, 10, -4 },
              { -19832, 10, -4 },
              { 2564, 10, -4 },
              { 1249, 10, -4 },
              { -88, 10, -4 },
              { -395, 10, -4 },
              { 1, 10, -3 },
              { 37267, 10, -4 },
              { 29866, 10, -4 },
              { 40891, 10, -4 },
              { -36361, 10, -4 },
              { -27623, 10, -4 },
              { -3871, 10, -3 },
              { 39044, 10, -4 },
              { 29598, 10, -4 },
              { 36218, 10, -4 },
              { -38445, 10, -4 },
              { -28969, 10, -4 },
              { -37382, 10, -4 },
              { -1154, 10, -3 },
              { -13747, 10, -4 },
              { -21745, 10, -4 },
              { 5537, 10, -4 },
              { 779, 10, -3 },
              { 1752, 10, -3 },
              { 2589, 10, -4 }
            },
            z {
              { 11045, 10, -4 },
              { -5561, 10, -4 },
              { -8841, 10, -4 },
              { 14148, 10, -4 },
              { -19887, 10, -4 },
              { -19346, 10, -4 },
              { 27435, 10, -4 },
              { 2677, 10, -3 },
              { 2975, 10, -4 },
              { 2881, 10, -4 },
              { 3305, 10, -4 },
              { -5039, 10, -4 },
              { -663, 10, -3 },
              { 492, 10, -3 },
              { -12393, 10, -4 },
              { -438, 10, -3 },
              { -12723, 10, -4 },
              { -12059, 10, -4 },
              { -141, 10, -2 },
              { -2551, 10, -4 },
              { 11101, 10, -4 },
              { 10779, 10, -4 },
              { 6101, 10, -4 },
              { 5589, 10, -4 },
              { 13666, 10, -4 },
              { 14603, 10, -4 },
              { 7406, 10, -4 },
              { 5059, 10, -4 },
              { 3844, 10, -4 },
              { -1043, 10, -4 },
              { 9676, 10, -4 },
              { -27851, 10, -4 },
              { -28896, 10, -4 },
              { -4129, 10, -4 },
              { -18762, 10, -4 },
              { -21352, 10, -4 },
              { -969, 10, -4 },
              { 21785, 10, -4 },
              { 21527, 10, -4 },
              { -4695, 10, -4 },
              { -511, 10, -3 },
              { -3427, 10, -4 },
              { -3282, 10, -4 },
              { 1574, 10, -4 },
              { 12603, 10, -4 },
              { 207, 10, -3 },
              { 1411, 10, -3 },
              { 2495, 10, -4 },
              { -3614, 10, -4 },
              { 9653, 10, -4 },
              { -3328, 10, -4 },
              { 18257, 10, -4 },
              { 5553, 10, -4 },
              { 2159, 10, -4 },
              { -33137, 10, -4 },
              { -35486, 10, -4 },
              { -21658, 10, -4 },
              { -33768, 10, -4 },
              { -36739, 10, -4 },
              { -2407, 10, -3 },
              { 31304, 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 "0436C00C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 1571457, 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 { 50753, 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 {
                  "10299344 5 15985108526088489080",
                  "10533779 47 7925645422961180884",
                  "11386260 185 18340769334201899508",
                  "11475781 23 16877665643110895466",
                  "11607047 74 16271634699222593840",
                  "11991303 11 17988638670094110391",
                  "13627175 4 15913321373245791645",
                  "13668630 136 17060336305714808508",
                  "150020 25 18409167726964689374",
                  "15064986 266 18412269403161520793",
                  "15183329 4 18408885105247554609",
                  "15198563 99 18340769243490913981",
                  "17134984 74 18272367581781575922",
                  "2026 5 16916790643161288575",
                  "21792965 106 15502922022575506733",
                  "21792965 169 17203338827448902164",
                  "23081809 10 16877656868650517392",
                  "23559900 14 18336537318393797641",
                  "23576562 1 17896328093320348293",
                  "25269216 80 17822016470946022739",
                  "2748736 6 15430033270645106128",
                  "3918712 181 16153423948007161652",
                  "406291 66 15841548574320829165",
                  "4169191 19 14562531807876233858",
                  "44389302 135 15410064955129262638",
                  "54039377 194 16271927116641739917",
                  "68570916 9 9582931584928225113",
                  "9962374 69 16559025000739310094"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 63217, 10, -2 },
                  { 3031, 10, -2 },
                  { 271, 10, -2 },
                  { 229, 10, -2 },
                  { 25, 10, -2 },
                  { 1, 10, -1 },
                  { 7, 10, -1 },
                  { -141, 10, -2 },
                  { 2401, 10, -2 },
                  { -44, 10, -2 },
                  { -47, 10, -2 },
                  { 3, 10, -1 },
                  { -11, 10, -2 },
                  { 387, 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 { 1326997, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 3579, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.11.26"
            },
            value fval { 1, 10, 0 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.11.26"
            },
            value ivec {
              1,
              32,
              47,
              42,
              27,
              22,
              58,
              55,
              62,
              40,
              17,
              52,
              39,
              25,
              48,
              56,
              54,
              61,
              50,
              31,
              53,
              5,
              70,
              67,
              18,
              43,
              41,
              2,
              51,
              38,
              44,
              6,
              45,
              30,
              63,
              3,
              64,
              46,
              7,
              37,
              20,
              34,
              4,
              15,
              49,
              69,
              19,
              66,
              29,
              23,
              24,
              26,
              12,
              71,
              13,
              21,
              59,
              36,
              14,
              60,
              57,
              28,
              68,
              16,
              65,
              33,
              8,
              35,
              10,
              11,
              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 {
          "43",
          "1 -0.36",
          "10 0.03",
          "11 0.08",
          "12 0.08",
          "13 0.08",
          "14 0.08",
          "15 0.08",
          "16 -0.15",
          "17 -0.15",
          "18 0.08",
          "19 -0.15",
          "2 -0.36",
          "20 -0.15",
          "21 -0.18",
          "22 -0.18",
          "23 -0.15",
          "24 -0.14",
          "25 0.08",
          "26 0.54",
          "27 -0.14",
          "28 0.28",
          "29 0.28",
          "3 -0.36",
          "30 0.28",
          "31 0.28",
          "32 0.28",
          "33 0.28",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.36",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "5 -0.36",
          "6 -0.36",
          "61 0.45",
          "7 -0.53",
          "8 -0.57",
          "9 0.03"
        }
      },
      {
        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 { 11, 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 {
          "10",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 acceptor",
          "1 6 acceptor",
          "1 7 donor",
          "1 8 acceptor",
          "6 10 13 14 18 19 20 rings",
          "6 9 11 12 15 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 33,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 3,
      bond-chiral-def 3,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}