PC-Compounds ::= {
  {
    id {
      id cid 70388249
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        3,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        12,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        18,
        19,
        19,
        19,
        20,
        20,
        20,
        21,
        21,
        21
      },
      aid2 {
        10,
        19,
        11,
        20,
        12,
        21,
        15,
        33,
        17,
        8,
        17,
        30,
        8,
        15,
        22,
        23,
        24,
        25,
        13,
        14,
        16,
        11,
        12,
        13,
        14,
        26,
        27,
        28,
        29,
        18,
        31,
        18,
        32,
        34,
        35,
        36,
        37,
        38,
        39,
        40,
        41,
        42
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      planar {
        left 16,
        ltop 9,
        lbottom 31,
        right 18,
        rtop 17,
        rbottom 32,
        parity any,
        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
        },
        conformers {
          {
            x {
              { -47616, 10, -4 },
              { -28804, 10, -4 },
              { -402, 10, -2 },
              { 67424, 10, -4 },
              { 31684, 10, -4 },
              { 39237, 10, -4 },
              { 60774, 10, -4 },
              { 53202, 10, -4 },
              { -8486, 10, -4 },
              { -3477, 10, -3 },
              { -25325, 10, -4 },
              { -31073, 10, -4 },
              { -12184, 10, -4 },
              { -1793, 10, -3 },
              { 59967, 10, -4 },
              { 5396, 10, -4 },
              { 2957, 10, -3 },
              { 15928, 10, -4 },
              { -56704, 10, -4 },
              { -18546, 10, -4 },
              { -41544, 10, -4 },
              { 56887, 10, -4 },
              { 71294, 10, -4 },
              { 57356, 10, -4 },
              { 54237, 10, -4 },
              { -4735, 10, -4 },
              { -15154, 10, -4 },
              { 64202, 10, -4 },
              { 4964, 10, -3 },
              { 36491, 10, -4 },
              { 6762, 10, -4 },
              { 15142, 10, -4 },
              { 66782, 10, -4 },
              { -53391, 10, -4 },
              { -57678, 10, -4 },
              { -66493, 10, -4 },
              { -23066, 10, -4 },
              { -14885, 10, -4 },
              { -10476, 10, -4 },
              { -49233, 10, -4 },
              { -44652, 10, -4 },
              { -32121, 10, -4 }
            },
            y {
              { -4993, 10, -4 },
              { -25082, 10, -4 },
              { 21428, 10, -4 },
              { 949, 10, -4 },
              { 15187, 10, -4 },
              { -5382, 10, -4 },
              { 2726, 10, -4 },
              { -3556, 10, -4 },
              { 4449, 10, -4 },
              { -1892, 10, -4 },
              { -12039, 10, -4 },
              { 11426, 10, -4 },
              { -8867, 10, -4 },
              { 14595, 10, -4 },
              { -5579, 10, -4 },
              { 78, 10, -2 },
              { 4218, 10, -4 },
              { -275, 10, -4 },
              { -7377, 10, -4 },
              { -34832, 10, -4 },
              { 27097, 10, -4 },
              { 12784, 10, -4 },
              { 4102, 10, -4 },
              { -13409, 10, -4 },
              { 2749, 10, -4 },
              { -16563, 10, -4 },
              { 25014, 10, -4 },
              { -1555, 10, -3 },
              { -6595, 10, -4 },
              { -14189, 10, -4 },
              { 17629, 10, -4 },
              { -10029, 10, -4 },
              { -4567, 10, -4 },
              { -1588, 10, -3 },
              { 1537, 10, -4 },
              { -9728, 10, -4 },
              { -44623, 10, -4 },
              { -35017, 10, -4 },
              { -33608, 10, -4 },
              { 34859, 10, -4 },
              { 1948, 10, -3 },
              { 31671, 10, -4 }
            },
            z {
              { -5884, 10, -4 },
              { -2801, 10, -4 },
              { -2127, 10, -4 },
              { -24374, 10, -4 },
              { 15111, 10, -4 },
              { 7324, 10, -4 },
              { -1433, 10, -4 },
              { 10192, 10, -4 },
              { 4341, 10, -4 },
              { -2531, 10, -4 },
              { -982, 10, -4 },
              { -645, 10, -4 },
              { 2454, 10, -4 },
              { 2792, 10, -4 },
              { -14185, 10, -4 },
              { 7981, 10, -4 },
              { 10044, 10, -4 },
              { 6053, 10, -4 },
              { 4841, 10, -4 },
              { -1024, 10, -4 },
              { -15147, 10, -4 },
              { -3476, 10, -4 },
              { 1352, 10, -4 },
              { 12561, 10, -4 },
              { 19091, 10, -4 },
              { 4007, 10, -4 },
              { 4237, 10, -4 },
              { -12613, 10, -4 },
              { -17658, 10, -4 },
              { 3068, 10, -4 },
              { 12428, 10, -4 },
              { 1396, 10, -4 },
              { -32357, 10, -4 },
              { 10885, 10, -4 },
              { 11119, 10, -4 },
              { 575, 10, -4 },
              { -2936, 10, -4 },
              { 9298, 10, -4 },
              { -833, 10, -3 },
              { -14726, 10, -4 },
              { -22367, 10, -4 },
              { -18327, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.05.21"
                },
                value sval "04320A1900000003"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 749446, 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 { 40608, 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 {
                  "10638233 991 17458071477789858380",
                  "10803635 8 18410003308852642322",
                  "10912923 1 16878216489862138624",
                  "12236239 1 17458059352616685200",
                  "12390115 104 18270685256060861913",
                  "12403259 415 18343007904798408009",
                  "12616971 3 14189288300560761841",
                  "13533116 47 15051731989517033482",
                  "14251757 5 18408889525080430484",
                  "14617045 38 18413393137434798194",
                  "15042514 8 18264765653171883779",
                  "167882 2 17904468616026336907",
                  "17844677 252 18410572911943027152",
                  "17870717 6 18201726141239017686",
                  "18927931 339 18411417345721302991",
                  "200 152 16056875832024586240",
                  "20645477 56 18411695478949362457",
                  "20645477 70 17275100652789697848",
                  "21150785 3 17240486935208431194",
                  "21267235 1 18410575115213192507",
                  "21315764 119 18265907865406273342",
                  "22061861 79 17274823541457737484",
                  "2215653 11 17775281630316900604",
                  "22849339 104 18339089284318038702",
                  "2297311 6 18342461447593002625",
                  "23081809 10 17603582994177602616",
                  "23175994 123 17275101764495326649",
                  "23557571 272 18343019999457825136",
                  "23559900 14 18200584921279120584",
                  "3004659 81 18262234397205936818",
                  "335352 9 18411411839826066909",
                  "34797466 226 18201162148141799988",
                  "4214541 1 18411972563963399952",
                  "497634 4 16370729270205495531",
                  "542803 24 17531245037385322832",
                  "543368 44 17168433756850739948",
                  "559249 180 18190446195567980418",
                  "59755656 215 18272652333290676286",
                  "59755656 520 17988370261024644017",
                  "9709674 26 18199176481021962658"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 39784, 10, -2 },
                  { 1529, 10, -2 },
                  { 251, 10, -2 },
                  { 135, 10, -2 },
                  { 2215, 10, -2 },
                  { 115, 10, -2 },
                  { 6, 10, -1 },
                  { -87, 10, -2 },
                  { 575, 10, -2 },
                  { -446, 10, -2 },
                  { 6, 10, -1 },
                  { 24, 10, -1 },
                  { -4, 10, -1 },
                  { 99, 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 { 805807, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2323, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2012.05.21"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.05.21"
            },
            value ivec {
              3,
              25,
              32,
              31,
              23,
              17,
              12,
              18,
              41,
              45,
              44,
              33,
              48,
              28,
              38,
              13,
              9,
              29,
              24,
              34,
              47,
              35,
              49,
              40,
              21,
              15,
              5,
              16,
              50,
              46,
              6,
              36,
              7,
              22,
              19,
              42,
              14,
              27,
              11,
              30,
              20,
              8,
              2,
              26,
              37,
              1,
              4,
              51,
              43,
              39,
              10
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "26",
          "1 -0.36",
          "10 0.08",
          "11 0.08",
          "12 0.08",
          "13 -0.15",
          "14 -0.15",
          "15 0.28",
          "16 -0.18",
          "17 0.62",
          "18 -0.14",
          "19 0.28",
          "2 -0.36",
          "20 0.28",
          "21 0.28",
          "26 0.15",
          "27 0.15",
          "3 -0.36",
          "30 0.37",
          "31 0.15",
          "32 0.15",
          "33 0.4",
          "4 -0.68",
          "5 -0.57",
          "6 -0.73",
          "8 0.3",
          "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 { 9, 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 {
          "8",
          "1 1 acceptor",
          "1 2 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 4 donor",
          "1 5 acceptor",
          "1 6 donor",
          "6 9 10 11 12 13 14 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 1,
      bond-chiral-def 0,
      bond-chiral-undef 1,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 2
    }
  }
}