PC-Compounds ::= {
  {
    id {
      id cid 60157872
    },
    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,
        n,
        n,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        3,
        3,
        4,
        4,
        4,
        5,
        6,
        6,
        6,
        7,
        7,
        7,
        8,
        8,
        9,
        9,
        10,
        10,
        10,
        13,
        13,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20,
        21,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        7,
        32,
        12,
        8,
        12,
        28,
        5,
        11,
        13,
        14,
        11,
        37,
        38,
        8,
        9,
        25,
        26,
        27,
        15,
        16,
        11,
        12,
        14,
        17,
        18,
        29,
        19,
        30,
        20,
        31,
        22,
        33,
        23,
        34,
        21,
        35,
        21,
        36,
        39,
        24,
        40,
        24,
        41,
        42
      },
      order {
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single
      }
    },
    stereo {
      tetrahedral {
        center 7,
        above 1,
        top 8,
        bottom 9,
        below 25,
        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,
          39,
          40,
          41,
          42
        },
        conformers {
          {
            x {
              { -55587, 10, -4 },
              { -10337, 10, -4 },
              { -18667, 10, -4 },
              { 25202, 10, -4 },
              { 21071, 10, -4 },
              { 17936, 10, -4 },
              { -42571, 10, -4 },
              { -32015, 10, -4 },
              { -40665, 10, -4 },
              { 4395, 10, -4 },
              { 15591, 10, -4 },
              { -8789, 10, -4 },
              { 38331, 10, -4 },
              { 8353, 10, -4 },
              { -46915, 10, -4 },
              { -32632, 10, -4 },
              { 44785, 10, -4 },
              { 44996, 10, -4 },
              { -45132, 10, -4 },
              { -30847, 10, -4 },
              { -37098, 10, -4 },
              { 57906, 10, -4 },
              { 58116, 10, -4 },
              { 64572, 10, -4 },
              { -42344, 10, -4 },
              { -33798, 10, -4 },
              { -32849, 10, -4 },
              { -16547, 10, -4 },
              { 2617, 10, -4 },
              { -53111, 10, -4 },
              { -27715, 10, -4 },
              { -56633, 10, -4 },
              { 40686, 10, -4 },
              { 40213, 10, -4 },
              { -49969, 10, -4 },
              { -2459, 10, -3 },
              { 10848, 10, -4 },
              { 25257, 10, -4 },
              { -35701, 10, -4 },
              { 63037, 10, -4 },
              { 63307, 10, -4 },
              { 74808, 10, -4 }
            },
            y {
              { -1558, 10, -3 },
              { -12001, 10, -4 },
              { -17056, 10, -4 },
              { -3624, 10, -4 },
              { -6252, 10, -4 },
              { -3367, 10, -4 },
              { -11372, 10, -4 },
              { -20418, 10, -4 },
              { 3014, 10, -4 },
              { -9688, 10, -4 },
              { -5525, 10, -4 },
              { -13065, 10, -4 },
              { 622, 10, -4 },
              { -9952, 10, -4 },
              { 8381, 10, -4 },
              { 111, 10, -2 },
              { -2451, 10, -4 },
              { 792, 10, -3 },
              { 21837, 10, -4 },
              { 24555, 10, -4 },
              { 29923, 10, -4 },
              { 1776, 10, -4 },
              { 12147, 10, -4 },
              { 9075, 10, -4 },
              { -12587, 10, -4 },
              { -30842, 10, -4 },
              { -20048, 10, -4 },
              { -17963, 10, -4 },
              { -12651, 10, -4 },
              { 2283, 10, -4 },
              { 7063, 10, -4 },
              { -249, 10, -2 },
              { -909, 10, -3 },
              { 10567, 10, -4 },
              { 26011, 10, -4 },
              { 30851, 10, -4 },
              { -5637, 10, -4 },
              { 2657, 10, -4 },
              { 40398, 10, -4 },
              { -846, 10, -4 },
              { 17838, 10, -4 },
              { 12315, 10, -4 }
            },
            z {
              { -219, 10, -3 },
              { 16887, 10, -4 },
              { -4162, 10, -4 },
              { -392, 10, -3 },
              { -16436, 10, -4 },
              { 18702, 10, -4 },
              { -6492, 10, -4 },
              { 46, 10, -4 },
              { -3049, 10, -4 },
              { -1209, 10, -4 },
              { 557, 10, -3 },
              { 4749, 10, -4 },
              { -1776, 10, -4 },
              { -14716, 10, -4 },
              { 8207, 10, -4 },
              { -11087, 10, -4 },
              { 10202, 10, -4 },
              { -11618, 10, -4 },
              { 11425, 10, -4 },
              { -7871, 10, -4 },
              { 3385, 10, -4 },
              { 12338, 10, -4 },
              { -9482, 10, -4 },
              { 2497, 10, -4 },
              { -17394, 10, -4 },
              { -2835, 10, -4 },
              { 10972, 10, -4 },
              { -14044, 10, -4 },
              { -23467, 10, -4 },
              { 14724, 10, -4 },
              { -19899, 10, -4 },
              { -4762, 10, -4 },
              { 17737, 10, -4 },
              { -21015, 10, -4 },
              { 20207, 10, -4 },
              { -14129, 10, -4 },
              { 2562, 10, -3 },
              { 22276, 10, -4 },
              { 5894, 10, -4 },
              { 21546, 10, -4 },
              { -17138, 10, -4 },
              { 4135, 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 "0395EFB00000001D"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 67787, 10, -3 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.11.26"
                },
                value fval { 50747, 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 {
                  "10087517 78 18409164432751601740",
                  "10165383 225 17632867421579790275",
                  "10291535 26 18342463646842871553",
                  "105312 117 17703787024612735126",
                  "10670039 82 18411415120158045184",
                  "10763959 59 18059863887523894536",
                  "11135609 149 15553345600936666492",
                  "12107183 9 17828469276870933594",
                  "12236239 1 17603577551926647463",
                  "12403259 415 17489863873412167674",
                  "12507557 5 15647055971442816623",
                  "12596602 18 17095522932719616873",
                  "12969540 114 16415476060782585014",
                  "14251764 38 18339924938888035256",
                  "14251764 75 17838626548415278121",
                  "14341114 328 18261396619814215836",
                  "14466204 15 18409162212780763984",
                  "14739800 52 18264189457333372928",
                  "14955137 171 13767925715714104414",
                  "15163728 17 18342465789715281086",
                  "15183329 4 18186517705447475546",
                  "15209294 21 17894628141112113486",
                  "15463212 79 18411415099242806687",
                  "15604295 49 18056758961567512168",
                  "1601671 61 18343300358281063496",
                  "17980427 23 18260554445441360973",
                  "19377110 9 18186523198256823963",
                  "19489759 90 18410853291328244794",
                  "200 152 14045749230945446834",
                  "21033648 29 17489575784254360522",
                  "21033650 10 18265921114826278774",
                  "21236236 1 18410572890135354789",
                  "22061861 79 16702029660369494308",
                  "22122407 14 18117007778725562372",
                  "22393880 68 16128360584635964350",
                  "23557571 272 18202012039810555807",
                  "23569914 152 15189689692785925748",
                  "23569943 247 16734649894160166522",
                  "2838139 119 18272644641547607072",
                  "3633792 109 17241307128519304263",
                  "392239 28 17677919953329723545",
                  "397830 11 11386658472414240742",
                  "4098825 35 17703520878553820423",
                  "441001 317 18411136947989774343",
                  "469060 322 18262817232736015467",
                  "484985 159 8141799431677676721",
                  "5104073 3 18336550404378706131",
                  "5283173 99 18201442441474697984",
                  "5718773 13 12036315895617493297",
                  "6299153 45 18115297866112999250",
                  "6700243 42 17480904068858340503",
                  "7808743 9 18340206276604783289",
                  "79837 15 17968103048525511291",
                  "9849439 229 17979071579551813745",
                  "9981440 41 18334580122755252603"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 46225, 10, -2 },
                  { 1508, 10, -2 },
                  { 235, 10, -2 },
                  { 144, 10, -2 },
                  { 1207, 10, -2 },
                  { 113, 10, -2 },
                  { 13, 10, -2 },
                  { 603, 10, -2 },
                  { 89, 10, -2 },
                  { -422, 10, -2 },
                  { -2, 10, -2 },
                  { 74, 10, -2 },
                  { 1, 10, -2 },
                  { -78, 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 { 1003729, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2519, 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 {
              29,
              56,
              58,
              92,
              32,
              28,
              48,
              90,
              12,
              98,
              83,
              79,
              57,
              82,
              87,
              46,
              59,
              3,
              73,
              99,
              36,
              24,
              53,
              78,
              74,
              69,
              47,
              66,
              38,
              7,
              10,
              34,
              40,
              103,
              63,
              2,
              102,
              81,
              60,
              17,
              35,
              44,
              51,
              25,
              30,
              39,
              14,
              65,
              64,
              93,
              8,
              54,
              15,
              85,
              94,
              86,
              70,
              75,
              49,
              26,
              20,
              100,
              13,
              33,
              23,
              18,
              101,
              96,
              52,
              77,
              89,
              95,
              42,
              9,
              88,
              31,
              80,
              61,
              37,
              91,
              104,
              106,
              43,
              1,
              5,
              21,
              6,
              16,
              55,
              105,
              68,
              71,
              62,
              76,
              72,
              19,
              22,
              84,
              45,
              50,
              41,
              27,
              97,
              11,
              4,
              67
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "39",
          "1 -0.68",
          "10 -0.09",
          "11 -0.07",
          "12 0.72",
          "13 -0.02",
          "14 0.14",
          "15 -0.15",
          "16 -0.15",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.57",
          "20 -0.15",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "28 0.37",
          "29 0.15",
          "3 -0.73",
          "30 0.15",
          "31 0.15",
          "32 0.4",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.4",
          "38 0.4",
          "39 0.15",
          "4 0.59",
          "40 0.15",
          "41 0.15",
          "42 0.15",
          "5 -0.71",
          "6 -0.88",
          "7 0.42",
          "8 0.3",
          "9 -0.14"
        }
      },
      {
        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 {
          "10",
          "1 1 acceptor",
          "1 1 donor",
          "1 2 acceptor",
          "1 3 donor",
          "1 5 acceptor",
          "1 6 cation",
          "1 6 donor",
          "5 4 5 10 11 14 rings",
          "6 13 17 18 22 23 24 rings",
          "6 9 15 16 19 20 21 rings"
        }
      }
    },
    count {
      heavy-atom 24,
      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 7
    }
  }
}