PC-Compounds ::= {
  {
    id {
      id cid 7936332
    },
    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
      },
      element {
        s,
        o,
        o,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        4,
        5,
        5,
        5,
        7,
        7,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        12,
        13,
        13,
        14,
        14,
        15,
        16,
        16,
        17,
        18,
        18,
        18,
        20,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        6,
        7,
        9,
        19,
        19,
        6,
        8,
        6,
        9,
        10,
        8,
        11,
        12,
        13,
        14,
        25,
        16,
        26,
        17,
        27,
        15,
        28,
        15,
        29,
        30,
        17,
        31,
        32,
        19,
        20,
        21,
        22,
        33,
        23,
        34,
        24,
        35,
        24,
        36,
        37
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    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
        },
        conformers {
          {
            x {
              { 21586, 10, -4 },
              { -13762, 10, -4 },
              { -18127, 10, -4 },
              { 16243, 10, -4 },
              { 6071, 10, -4 },
              { 14129, 10, -4 },
              { 28396, 10, -4 },
              { 2441, 10, -3 },
              { -7592, 10, -4 },
              { 12108, 10, -4 },
              { 36671, 10, -4 },
              { 28877, 10, -4 },
              { -15205, 10, -4 },
              { 4495, 10, -4 },
              { -9162, 10, -4 },
              { 40949, 10, -4 },
              { 37115, 10, -4 },
              { -25354, 10, -4 },
              { -18798, 10, -4 },
              { -35879, 10, -4 },
              { -20715, 10, -4 },
              { -42039, 10, -4 },
              { -26876, 10, -4 },
              { -37538, 10, -4 },
              { 2274, 10, -3 },
              { 39703, 10, -4 },
              { 2594, 10, -3 },
              { -25849, 10, -4 },
              { 9198, 10, -4 },
              { -1509, 10, -3 },
              { 47359, 10, -4 },
              { 40541, 10, -4 },
              { -39495, 10, -4 },
              { -12345, 10, -4 },
              { -50346, 10, -4 },
              { -23351, 10, -4 },
              { -4233, 10, -3 }
            },
            y {
              { 4916, 10, -4 },
              { 9532, 10, -4 },
              { 7329, 10, -4 },
              { 2623, 10, -4 },
              { 22025, 10, -4 },
              { 10048, 10, -4 },
              { -8532, 10, -4 },
              { -8075, 10, -4 },
              { 2142, 10, -3 },
              { 34335, 10, -4 },
              { -1875, 10, -3 },
              { -18216, 10, -4 },
              { 33106, 10, -4 },
              { 46021, 10, -4 },
              { 45406, 10, -4 },
              { -28662, 10, -4 },
              { -28418, 10, -4 },
              { -9711, 10, -4 },
              { 3127, 10, -4 },
              { -14208, 10, -4 },
              { -16732, 10, -4 },
              { -26257, 10, -4 },
              { -28782, 10, -4 },
              { -33545, 10, -4 },
              { 35, 10, -1 },
              { -19004, 10, -4 },
              { -18122, 10, -4 },
              { 32711, 10, -4 },
              { 55599, 10, -4 },
              { 54506, 10, -4 },
              { -36662, 10, -4 },
              { -36214, 10, -4 },
              { -8606, 10, -4 },
              { -13307, 10, -4 },
              { -29964, 10, -4 },
              { -34475, 10, -4 },
              { -42931, 10, -4 }
            },
            z {
              { -15325, 10, -4 },
              { -6369, 10, -4 },
              { 1642, 10, -3 },
              { 9804, 10, -4 },
              { -1033, 10, -4 },
              { -812, 10, -4 },
              { -6954, 10, -4 },
              { 6439, 10, -4 },
              { -3803, 10, -4 },
              { 1566, 10, -4 },
              { -11884, 10, -4 },
              { 15187, 10, -4 },
              { -3974, 10, -4 },
              { 1396, 10, -4 },
              { -1374, 10, -4 },
              { -3017, 10, -4 },
              { 10347, 10, -4 },
              { 1387, 10, -4 },
              { 4965, 10, -4 },
              { 9091, 10, -4 },
              { -9546, 10, -4 },
              { 5711, 10, -4 },
              { -12925, 10, -4 },
              { -5297, 10, -4 },
              { 376, 10, -3 },
              { -22306, 10, -4 },
              { 25646, 10, -4 },
              { -6129, 10, -4 },
              { 3424, 10, -4 },
              { -1507, 10, -4 },
              { -6629, 10, -4 },
              { 17096, 10, -4 },
              { 17662, 10, -4 },
              { -15555, 10, -4 },
              { 11646, 10, -4 },
              { -21476, 10, -4 },
              { -7924, 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 "0079194C00000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 743211, 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 { 3052, 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 {
                  "10090160 65 17404863039193565925",
                  "10162869 55 12580090925172108664",
                  "107951 10 16815488045584808219",
                  "11069576 57 17554594468066007103",
                  "114674 6 17900262201801836147",
                  "12107183 9 18269573727473158275",
                  "12156800 1 14893456039940445702",
                  "12553582 1 18411139168546460518",
                  "12788726 201 18190475865033203618",
                  "13004483 165 18338511950323080657",
                  "13140716 1 18337950099723031560",
                  "13785724 45 18341068371188925255",
                  "138480 1 15024148115154576447",
                  "13911987 19 17464284955505939540",
                  "14251757 5 18123478176562094222",
                  "14787075 74 18190189056445596420",
                  "14844126 61 18119521038414081946",
                  "14863182 85 17758965109235615556",
                  "15042514 8 18193563259545539985",
                  "15230672 131 17113266538575941422",
                  "16719943 64 17258212969841311982",
                  "16728300 4 17321495718276602184",
                  "16752209 62 17903912262604547112",
                  "1813 80 18411703231191817003",
                  "19427546 62 16752123740959676677",
                  "20028762 73 18056193567392252605",
                  "20291156 8 18410858780207083491",
                  "20567600 347 17398666191232009587",
                  "20775438 99 17835757054978536933",
                  "21133410 230 16754990713166174371",
                  "21133410 58 18195221516882763671",
                  "21421861 104 18124323967450043057",
                  "21452121 199 18335977636424892576",
                  "21731516 1 18409169913145448622",
                  "2255824 54 17834679674805162997",
                  "22849339 104 17836383552919812406",
                  "23184049 29 18410005512123489692",
                  "23598288 3 17900849083423429808",
                  "23728640 28 17904759973142228800",
                  "238 59 17687194496359005227",
                  "238918 7 17694229863765522601",
                  "3091708 16 9353384334874065777",
                  "38695281 34 17257076598845769601",
                  "4017518 198 17042593224801784054",
                  "4409770 3 18049729520360158053",
                  "463206 1 18261680392709517994",
                  "5265222 85 17114389135652147166",
                  "7097593 13 18198351852017967459",
                  "86090 222 16736096005216807291",
                  "9981440 41 17256808893207357705"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 48104, 10, -2 },
                  { 709, 10, -2 },
                  { 63, 10, -1 },
                  { 13, 10, -1 },
                  { 162, 10, -2 },
                  { 652, 10, -2 },
                  { -3, 10, -2 },
                  { -109, 10, -1 },
                  { -24, 10, -2 },
                  { 2, 10, -1 },
                  { 23, 10, -2 },
                  { -35, 10, -2 },
                  { -69, 10, -2 },
                  { -68, 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 { 1064406, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 258, 10, 0 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2009.12.11"
            },
            value fval { 8, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              1,
              42,
              15,
              52,
              43,
              19,
              59,
              58,
              56,
              46,
              11,
              40,
              44,
              51,
              18,
              37,
              34,
              9,
              7,
              21,
              27,
              30,
              38,
              12,
              29,
              57,
              54,
              45,
              17,
              48,
              39,
              20,
              13,
              23,
              10,
              49,
              32,
              41,
              24,
              33,
              4,
              36,
              28,
              31,
              16,
              50,
              26,
              55,
              53,
              22,
              8,
              14,
              25,
              2,
              35,
              6,
              47,
              3,
              5
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "37",
          "1 -0.08",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 0.09",
          "19 0.63",
          "2 -0.23",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.57",
          "30 0.15",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "4 -0.57",
          "5 0.05",
          "6 0.33",
          "7 0.04",
          "8 0.23",
          "9 0.08"
        }
      },
      {
        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 { 4, 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 {
          "6",
          "1 3 acceptor",
          "1 4 acceptor",
          "5 1 4 6 7 8 rings",
          "6 18 20 21 22 23 24 rings",
          "6 5 9 10 13 14 15 rings",
          "6 7 8 11 12 16 17 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      atom-chiral 0,
      atom-chiral-def 0,
      atom-chiral-undef 0,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 1
    }
  }
}