PC-Compounds ::= {
  {
    id {
      id cid 60374472
    },
    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
      },
      element {
        s,
        f,
        o,
        o,
        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
      }
    },
    bonds {
      aid1 {
        1,
        1,
        2,
        3,
        4,
        5,
        5,
        5,
        6,
        6,
        6,
        7,
        7,
        8,
        8,
        8,
        9,
        10,
        10,
        10,
        11,
        13,
        13,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        19,
        19,
        19,
        20,
        21,
        21,
        22,
        22,
        23,
        23,
        24
      },
      aid2 {
        9,
        14,
        20,
        12,
        18,
        10,
        12,
        19,
        7,
        18,
        33,
        9,
        11,
        11,
        12,
        15,
        17,
        16,
        25,
        26,
        27,
        14,
        18,
        28,
        29,
        30,
        31,
        17,
        32,
        20,
        21,
        34,
        35,
        36,
        37,
        22,
        23,
        38,
        24,
        39,
        24,
        40,
        41
      },
      order {
        single,
        single,
        single,
        double,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        double,
        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,
          38,
          39,
          40,
          41
        },
        conformers {
          {
            x {
              { -44157, 10, -4 },
              { 3378, 10, -3 },
              { 9321, 10, -4 },
              { -5887, 10, -3 },
              { 16198, 10, -4 },
              { -39296, 10, -4 },
              { -293, 10, -2 },
              { -5452, 10, -4 },
              { -3024, 10, -3 },
              { 29042, 10, -4 },
              { -16708, 10, -4 },
              { 7211, 10, -4 },
              { -60551, 10, -4 },
              { -54575, 10, -4 },
              { -6468, 10, -4 },
              { 40612, 10, -4 },
              { -18696, 10, -4 },
              { -52764, 10, -4 },
              { 13302, 10, -4 },
              { 42372, 10, -4 },
              { 49609, 10, -4 },
              { 53131, 10, -4 },
              { 60369, 10, -4 },
              { 6213, 10, -3 },
              { 28999, 10, -4 },
              { 30031, 10, -4 },
              { -15652, 10, -4 },
              { -70549, 10, -4 },
              { -61982, 10, -4 },
              { -62557, 10, -4 },
              { -48984, 10, -4 },
              { 2115, 10, -4 },
              { -35707, 10, -4 },
              { -19045, 10, -4 },
              { 18983, 10, -4 },
              { 2737, 10, -4 },
              { 16282, 10, -4 },
              { 48363, 10, -4 },
              { 54499, 10, -4 },
              { 67374, 10, -4 },
              { 70506, 10, -4 }
            },
            y {
              { 22315, 10, -4 },
              { 11101, 10, -4 },
              { -6718, 10, -4 },
              { -22368, 10, -4 },
              { -9006, 10, -4 },
              { -11541, 10, -4 },
              { -1586, 10, -4 },
              { 92, 10, -3 },
              { 12325, 10, -4 },
              { -15306, 10, -4 },
              { -7009, 10, -4 },
              { -5155, 10, -4 },
              { 1124, 10, -4 },
              { 10421, 10, -4 },
              { 1462, 10, -3 },
              { -6994, 10, -4 },
              { 20207, 10, -4 },
              { -11603, 10, -4 },
              { -6972, 10, -4 },
              { 5964, 10, -4 },
              { -12253, 10, -4 },
              { 13663, 10, -4 },
              { -4554, 10, -4 },
              { 8405, 10, -4 },
              { -25213, 10, -4 },
              { -16953, 10, -4 },
              { -17793, 10, -4 },
              { -1756, 10, -4 },
              { 5589, 10, -4 },
              { 16126, 10, -4 },
              { 5229, 10, -4 },
              { 21076, 10, -4 },
              { -21, 10, -1 },
              { 31048, 10, -4 },
              { 1661, 10, -4 },
              { -5171, 10, -4 },
              { -15881, 10, -4 },
              { -2233, 10, -3 },
              { 23752, 10, -4 },
              { -8647, 10, -4 },
              { 14401, 10, -4 }
            },
            z {
              { -5242, 10, -4 },
              { 12821, 10, -4 },
              { 23039, 10, -4 },
              { -2578, 10, -4 },
              { 816, 10, -4 },
              { 116, 10, -4 },
              { 1427, 10, -4 },
              { 7176, 10, -4 },
              { -252, 10, -4 },
              { 3798, 10, -4 },
              { 5031, 10, -4 },
              { 10937, 10, -4 },
              { -3538, 10, -4 },
              { -13791, 10, -4 },
              { 576, 10, -3 },
              { -943, 10, -4 },
              { 2098, 10, -4 },
              { -2135, 10, -4 },
              { -13311, 10, -4 },
              { 3908, 10, -4 },
              { -10212, 10, -4 },
              { -511, 10, -4 },
              { -14632, 10, -4 },
              { -9782, 10, -4 },
              { -905, 10, -4 },
              { 14588, 10, -4 },
              { 6317, 10, -4 },
              { -7061, 10, -4 },
              { 6372, 10, -4 },
              { -18653, 10, -4 },
              { -21646, 10, -4 },
              { 7395, 10, -4 },
              { 13, 10, -2 },
              { 981, 10, -4 },
              { -16896, 10, -4 },
              { -15326, 10, -4 },
              { -1893, 10, -3 },
              { -14086, 10, -4 },
              { 3268, 10, -4 },
              { -21852, 10, -4 },
              { -13223, 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 "03993DC800000001"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 846614, 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 { 30452, 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 {
                  "10498660 4 18261396620515803056",
                  "10595046 47 18334575715717470426",
                  "10692045 39 12324507719688847736",
                  "11089746 13 16732987539831272524",
                  "11488393 25 16628855980045778902",
                  "11524674 6 15841552994454406087",
                  "12166972 35 18187370943128604364",
                  "12236239 1 17749105573884325075",
                  "12616971 3 14117514354747507057",
                  "12821665 9 18261398896516004957",
                  "13533116 47 17458617879402931050",
                  "13631057 29 16733274572786153011",
                  "13690498 29 18336259154963791007",
                  "13782708 43 17418092113468735078",
                  "14251758 9 10447929477343884945",
                  "14251764 18 10087633802109367298",
                  "14251764 30 16343984710463272940",
                  "14466204 15 8646772205353241031",
                  "14528608 73 18333732412127029228",
                  "14790565 3 17619631285656525641",
                  "15142383 8 11023833842599243458",
                  "15183329 4 18412826854454217241",
                  "15348495 7 8502360127330493182",
                  "18222031 100 15913320278208602058",
                  "20511986 3 17749094583200015335",
                  "20871999 31 18411134706591845977",
                  "21267235 1 18338518642895185443",
                  "21403212 168 10447661158184239635",
                  "22061861 79 17703789210598094516",
                  "221357 26 18202004318045283704",
                  "22950370 63 14045740426383399992",
                  "23522609 53 13253960211621179994",
                  "23557571 272 18342182154480608325",
                  "23559900 14 18341044194406208785",
                  "255183 451 17978224191537223063",
                  "2767999 5 16443065001951008198",
                  "2838139 119 15502374530388517055",
                  "312425 54 10663820750295202540",
                  "335352 9 18410849959746939317",
                  "3472631 163 17168154472549845876",
                  "34797466 226 18272375282251333620",
                  "351380 3 14405186153528453262",
                  "4072396 5 14201393885423527298",
                  "4325135 7 18335421274787968141",
                  "46194498 28 18060706087555550564",
                  "465052 167 16343706572797457614",
                  "474 4 17530693099791325744",
                  "497634 4 18130514058921932817",
                  "5207 217 18408042931112380868",
                  "5283173 99 18336824191680435141",
                  "53794403 172 17897172531695558268",
                  "543368 44 17603586318524286261",
                  "67856867 119 18042113272498585786",
                  "7237137 82 18260259738435223925",
                  "7495541 125 17918267658368275162"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 46878, 10, -2 },
                  { 1649, 10, -2 },
                  { 196, 10, -2 },
                  { 13, 10, -1 },
                  { 202, 10, -2 },
                  { 31, 10, -2 },
                  { 15, 10, -2 },
                  { 9, 10, -2 },
                  { -69, 10, -1 },
                  { -179, 10, -2 },
                  { -8, 10, -2 },
                  { 87, 10, -2 },
                  { -8, 10, -2 },
                  { 51, 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 { 99562, 10, -2 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2638, 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,
              116,
              41,
              136,
              128,
              103,
              99,
              59,
              61,
              123,
              127,
              46,
              139,
              144,
              67,
              22,
              129,
              133,
              82,
              143,
              15,
              70,
              106,
              31,
              107,
              153,
              146,
              71,
              147,
              102,
              39,
              132,
              57,
              29,
              69,
              20,
              25,
              108,
              101,
              3,
              140,
              28,
              64,
              156,
              68,
              32,
              112,
              154,
              74,
              48,
              14,
              76,
              126,
              89,
              30,
              130,
              122,
              40,
              110,
              53,
              36,
              100,
              49,
              75,
              54,
              19,
              81,
              55,
              90,
              157,
              84,
              8,
              72,
              95,
              9,
              63,
              150,
              148,
              47,
              4,
              104,
              105,
              145,
              65,
              158,
              125,
              27,
              114,
              51,
              17,
              44,
              142,
              79,
              73,
              118,
              33,
              121,
              16,
              141,
              111,
              138,
              78,
              109,
              91,
              86,
              137,
              152,
              155,
              52,
              58,
              124,
              120,
              24,
              149,
              13,
              96,
              131,
              92,
              43,
              115,
              62,
              97,
              56,
              94,
              6,
              80,
              151,
              88,
              66,
              38,
              5,
              18,
              93,
              21,
              87,
              77,
              135,
              23,
              11,
              10,
              134,
              113,
              37,
              12,
              117,
              7,
              45,
              60,
              42,
              83,
              2,
              34,
              50,
              119,
              35,
              85,
              98,
              26
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "32",
          "1 -0.33",
          "10 0.44",
          "11 -0.15",
          "12 0.54",
          "13 0.06",
          "14 0.23",
          "15 -0.15",
          "16 -0.14",
          "17 -0.15",
          "18 0.57",
          "19 0.3",
          "2 -0.19",
          "20 0.19",
          "21 -0.15",
          "22 -0.15",
          "23 -0.15",
          "24 -0.15",
          "27 0.15",
          "3 -0.57",
          "32 0.15",
          "33 0.37",
          "34 0.15",
          "38 0.15",
          "39 0.15",
          "4 -0.57",
          "40 0.15",
          "41 0.15",
          "5 -0.66",
          "6 -0.55",
          "7 0.12",
          "8 0.09",
          "9 0.1"
        }
      },
      {
        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 { 48, 10, -1 }
      },
      {
        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",
          "1 6 donor",
          "6 16 20 21 22 23 24 rings",
          "6 7 8 9 11 15 17 rings",
          "7 1 6 7 9 13 14 18 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 3
    }
  }
}