PC-Compounds ::= {
  {
    id {
      id cid 70362565
    },
    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
      },
      element {
        o,
        o,
        o,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        2,
        3,
        4,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        14,
        14,
        15,
        15,
        15,
        16,
        16,
        17,
        17,
        19,
        19,
        20,
        20,
        22,
        22,
        22
      },
      aid2 {
        6,
        8,
        18,
        22,
        9,
        18,
        21,
        38,
        15,
        18,
        23,
        9,
        10,
        11,
        12,
        13,
        14,
        12,
        24,
        13,
        25,
        26,
        27,
        16,
        17,
        28,
        29,
        30,
        19,
        31,
        20,
        32,
        21,
        33,
        21,
        34,
        35,
        36,
        37
      },
      order {
        single,
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 1,
        top 15,
        bottom 18,
        below 23,
        parity any,
        type tetrahedral
      }
    },
    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
        },
        conformers {
          {
            x {
              { 32602, 10, -4 },
              { 51516, 10, -4 },
              { -27895, 10, -4 },
              { 4979, 10, -3 },
              { -58268, 10, -4 },
              { 3752, 10, -3 },
              { -855, 10, -3 },
              { 19037, 10, -4 },
              { -22929, 10, -4 },
              { -132, 10, -3 },
              { -1985, 10, -4 },
              { 12473, 10, -4 },
              { 11808, 10, -4 },
              { -32279, 10, -4 },
              { 44759, 10, -4 },
              { -29133, 10, -4 },
              { -44157, 10, -4 },
              { 46825, 10, -4 },
              { -37867, 10, -4 },
              { -52891, 10, -4 },
              { -49747, 10, -4 },
              { 6069, 10, -3 },
              { 29402, 10, -4 },
              { -6284, 10, -4 },
              { -7509, 10, -4 },
              { 17984, 10, -4 },
              { 16871, 10, -4 },
              { 48548, 10, -4 },
              { 38076, 10, -4 },
              { 53253, 10, -4 },
              { -20011, 10, -4 },
              { -46756, 10, -4 },
              { -35378, 10, -4 },
              { -62108, 10, -4 },
              { 63638, 10, -4 },
              { 55876, 10, -4 },
              { 69629, 10, -4 },
              { -65963, 10, -4 }
            },
            y {
              { -1035, 10, -3 },
              { 19824, 10, -4 },
              { -26024, 10, -4 },
              { 1152, 10, -4 },
              { 28191, 10, -4 },
              { 2408, 10, -4 },
              { -13904, 10, -4 },
              { -11522, 10, -4 },
              { -15155, 10, -4 },
              { -4869, 10, -4 },
              { -21746, 10, -4 },
              { -3678, 10, -4 },
              { -20556, 10, -4 },
              { -3677, 10, -4 },
              { 918, 10, -4 },
              { 6344, 10, -4 },
              { -2988, 10, -4 },
              { 7447, 10, -4 },
              { 17052, 10, -4 },
              { 772, 10, -3 },
              { 1774, 10, -3 },
              { 25673, 10, -4 },
              { 9716, 10, -4 },
              { 1259, 10, -4 },
              { -28809, 10, -4 },
              { 3326, 10, -4 },
              { -26682, 10, -4 },
              { 10509, 10, -4 },
              { -3301, 10, -4 },
              { -5946, 10, -4 },
              { 5995, 10, -4 },
              { -1067, 10, -3 },
              { 24814, 10, -4 },
              { 8148, 10, -4 },
              { 35474, 10, -4 },
              { 27017, 10, -4 },
              { 19432, 10, -4 },
              { 27055, 10, -4 }
            },
            z {
              { 3349, 10, -4 },
              { -347, 10, -4 },
              { -6792, 10, -4 },
              { -13769, 10, -4 },
              { 4203, 10, -4 },
              { 7149, 10, -4 },
              { -1704, 10, -4 },
              { 1685, 10, -4 },
              { -348, 10, -3 },
              { -9494, 10, -4 },
              { 7782, 10, -4 },
              { -78, 10, -2 },
              { 9476, 10, -4 },
              { -1455, 10, -4 },
              { 20416, 10, -4 },
              { 7724, 10, -4 },
              { -8736, 10, -4 },
              { -3697, 10, -4 },
              { 9625, 10, -4 },
              { -6835, 10, -4 },
              { 2346, 10, -4 },
              { -9646, 10, -4 },
              { 8275, 10, -4 },
              { -16975, 10, -4 },
              { 13927, 10, -4 },
              { -14014, 10, -4 },
              { 16885, 10, -4 },
              { 24083, 10, -4 },
              { 28, 10, -1 },
              { 19482, 10, -4 },
              { 13615, 10, -4 },
              { -15971, 10, -4 },
              { 1681, 10, -3 },
              { -12576, 10, -4 },
              { -5805, 10, -4 },
              { -19379, 10, -4 },
              { -10577, 10, -4 },
              { -1637, 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 "0431A5C500000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 701768, 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 { 30454, 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 {
                  "10378564 45 17703513195168343486",
                  "10498660 4 17846493691196384617",
                  "10670039 82 18342464707874321148",
                  "11056379 131 18198624521980354215",
                  "11089746 13 18201988911643970106",
                  "12390115 104 18336276720356391446",
                  "12596602 18 17603585235870930705",
                  "12839892 36 10881668127104431144",
                  "12892183 10 15357967932929011478",
                  "13551218 46 8214145166080572697",
                  "13583140 156 13984931983038473814",
                  "13675066 3 14201388379033231018",
                  "1420 369 8574424335649666081",
                  "14251751 18 7997974557198836540",
                  "14251764 30 11167355354916325269",
                  "14251764 38 18197213865530543056",
                  "14251764 75 18054800485859284401",
                  "14528608 73 18272647952392112900",
                  "14576447 43 10087631624598098954",
                  "14739800 52 18058142008695037138",
                  "14790565 3 18261678163869177396",
                  "14840074 17 17967258593472156989",
                  "14848178 96 18410854352364294216",
                  "15163728 17 17988095421149939103",
                  "15209294 21 18334853922266351303",
                  "15238133 3 18340758322042091168",
                  "15342816 4 9511462260266967130",
                  "17780758 139 11386353859763066423",
                  "193927 3 9078823130465772113",
                  "19784866 135 10953462925326234015",
                  "19784866 140 12535631565629110183",
                  "20626108 58 9655582894377165118",
                  "20645477 70 13901912254335385726",
                  "20739085 24 17530969038623861406",
                  "21637258 2 8142078741768764561",
                  "22950370 63 9871746909892862203",
                  "23557571 272 18059018401035350767",
                  "23559900 14 17559108770514631567",
                  "245318 6 17678474162529351756",
                  "268830 7 18040702689290130066",
                  "270888 7 18408887330019910709",
                  "2748736 6 18337380531774464781",
                  "2838139 119 18059282219243011656",
                  "341906 21 18272362096764902002",
                  "3472631 163 18413110554334958717",
                  "34797466 226 17560806588271098268",
                  "351380 3 9871749100273552485",
                  "4259306 186 11887954358435910264",
                  "445580 204 18339926017441479308",
                  "474 4 18260829301873474203",
                  "5104073 3 17676764357697262562",
                  "59682541 52 16701744843671103956",
                  "6034566 193 17460334362850499852",
                  "633830 44 18408318891668250910",
                  "636775 72 18122905593562602016",
                  "76465 3 9943812179411913922",
                  "7808743 9 18411979161275564657",
                  "7970288 3 9655282727455421117",
                  "960060 61 12823291329938034506",
                  "9981440 41 18342170051796291699"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 4234, 10, -1 },
                  { 1445, 10, -2 },
                  { 271, 10, -2 },
                  { 126, 10, -2 },
                  { 519, 10, -2 },
                  { 57, 10, -2 },
                  { 27, 10, -2 },
                  { 1339, 10, -2 },
                  { -101, 10, -2 },
                  { -76, 10, -2 },
                  { 11, 10, -2 },
                  { 103, 10, -2 },
                  { 6, 10, -2 },
                  { -191, 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 { 902526, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2356, 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 {
              1,
              28,
              100,
              39,
              87,
              49,
              17,
              44,
              59,
              72,
              20,
              101,
              46,
              88,
              110,
              113,
              93,
              74,
              2,
              94,
              97,
              14,
              62,
              38,
              86,
              8,
              95,
              19,
              63,
              85,
              4,
              40,
              36,
              29,
              112,
              65,
              70,
              15,
              80,
              57,
              67,
              22,
              6,
              12,
              27,
              91,
              33,
              83,
              111,
              55,
              24,
              81,
              108,
              104,
              61,
              71,
              90,
              82,
              92,
              50,
              18,
              105,
              25,
              69,
              73,
              106,
              89,
              21,
              107,
              10,
              96,
              98,
              79,
              23,
              68,
              109,
              60,
              78,
              102,
              9,
              35,
              41,
              52,
              13,
              75,
              3,
              58,
              34,
              32,
              77,
              56,
              5,
              84,
              43,
              47,
              51,
              42,
              11,
              16,
              64,
              54,
              30,
              76,
              26,
              7,
              99,
              31,
              37,
              66,
              45,
              53,
              48,
              103
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "30",
          "1 -0.36",
          "10 -0.15",
          "11 -0.15",
          "12 -0.15",
          "13 -0.15",
          "14 0.09",
          "16 -0.15",
          "17 -0.15",
          "18 0.66",
          "19 -0.15",
          "2 -0.43",
          "20 -0.15",
          "21 0.08",
          "22 0.28",
          "24 0.15",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "3 -0.57",
          "31 0.15",
          "32 0.15",
          "33 0.15",
          "34 0.15",
          "38 0.45",
          "4 -0.57",
          "5 -0.53",
          "6 0.34",
          "7 0.09",
          "8 0.08",
          "9 0.4"
        }
      },
      {
        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 { 6, 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 1 acceptor",
          "1 3 acceptor",
          "1 4 acceptor",
          "1 5 donor",
          "6 14 16 17 19 20 21 rings",
          "6 7 8 10 11 12 13 rings"
        }
      }
    },
    count {
      heavy-atom 22,
      atom-chiral 1,
      atom-chiral-def 0,
      atom-chiral-undef 1,
      bond-chiral 0,
      bond-chiral-def 0,
      bond-chiral-undef 0,
      isotope-atom 0,
      covalent-unit 1,
      tautomers 4
    }
  }
}