PC-Compounds ::= {
  {
    id {
      id cid 46948487
    },
    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
      },
      element {
        cl,
        cl,
        o,
        n,
        n,
        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
      }
    },
    bonds {
      aid1 {
        1,
        2,
        3,
        3,
        4,
        4,
        4,
        5,
        5,
        6,
        6,
        6,
        8,
        8,
        9,
        9,
        10,
        10,
        11,
        11,
        12,
        13,
        13,
        14,
        14,
        15,
        15,
        16,
        16,
        17,
        17,
        17,
        18,
        18,
        19,
        20,
        21,
        22
      },
      aid2 {
        20,
        21,
        6,
        34,
        7,
        8,
        24,
        7,
        12,
        7,
        10,
        23,
        9,
        12,
        11,
        13,
        14,
        15,
        16,
        17,
        25,
        18,
        26,
        21,
        27,
        20,
        28,
        19,
        29,
        30,
        31,
        32,
        19,
        33,
        35,
        22,
        22,
        36
      },
      order {
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        double,
        double,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single
      }
    },
    stereo {
      tetrahedral {
        center 6,
        above 3,
        top 7,
        bottom 10,
        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
        },
        conformers {
          {
            x {
              { -36566, 10, -4 },
              { -45521, 10, -4 },
              { -21901, 10, -4 },
              { 7055, 10, -4 },
              { 4414, 10, -4 },
              { -15075, 10, -4 },
              { -1337, 10, -4 },
              { 18912, 10, -4 },
              { 30283, 10, -4 },
              { -23947, 10, -4 },
              { 29405, 10, -4 },
              { 17039, 10, -4 },
              { 42278, 10, -4 },
              { -29988, 10, -4 },
              { -25983, 10, -4 },
              { 40524, 10, -4 },
              { 1672, 10, -3 },
              { 53398, 10, -4 },
              { 52521, 10, -4 },
              { -34062, 10, -4 },
              { -38067, 10, -4 },
              { -40104, 10, -4 },
              { -1432, 10, -3 },
              { 4888, 10, -4 },
              { 24101, 10, -4 },
              { 4316, 10, -3 },
              { -28406, 10, -4 },
              { -21319, 10, -4 },
              { 40012, 10, -4 },
              { 12334, 10, -4 },
              { 9474, 10, -4 },
              { 18494, 10, -4 },
              { 62738, 10, -4 },
              { -31436, 10, -4 },
              { 61178, 10, -4 },
              { -46404, 10, -4 }
            },
            y {
              { 12824, 10, -4 },
              { 20987, 10, -4 },
              { -30343, 10, -4 },
              { -724, 10, -3 },
              { -25645, 10, -4 },
              { -18286, 10, -4 },
              { -17383, 10, -4 },
              { -9159, 10, -4 },
              { -353, 10, -4 },
              { -6267, 10, -4 },
              { 13147, 10, -4 },
              { -20576, 10, -4 },
              { -5556, 10, -4 },
              { 1036, 10, -4 },
              { -2622, 10, -4 },
              { 21441, 10, -4 },
              { 19082, 10, -4 },
              { 274, 10, -3 },
              { 16239, 10, -4 },
              { 8325, 10, -4 },
              { 11983, 10, -4 },
              { 15627, 10, -4 },
              { -19112, 10, -4 },
              { 238, 10, -4 },
              { -25438, 10, -4 },
              { -16047, 10, -4 },
              { -1802, 10, -4 },
              { -8338, 10, -4 },
              { 31986, 10, -4 },
              { 12874, 10, -4 },
              { 20462, 10, -4 },
              { 28918, 10, -4 },
              { -1309, 10, -4 },
              { -29105, 10, -4 },
              { 22698, 10, -4 },
              { 24165, 10, -4 }
            },
            z {
              { -29197, 10, -4 },
              { 23402, 10, -4 },
              { 2835, 10, -4 },
              { 5387, 10, -4 },
              { -6754, 10, -4 },
              { 6981, 10, -4 },
              { 1698, 10, -4 },
              { -1128, 10, -4 },
              { 289, 10, -4 },
              { 3612, 10, -4 },
              { -3111, 10, -4 },
              { -8558, 10, -4 },
              { 5146, 10, -4 },
              { 13844, 10, -4 },
              { -9698, 10, -4 },
              { -1655, 10, -4 },
              { -8349, 10, -4 },
              { 6601, 10, -4 },
              { 3202, 10, -4 },
              { -12774, 10, -4 },
              { 10769, 10, -4 },
              { -2541, 10, -4 },
              { 17902, 10, -4 },
              { 11848, 10, -4 },
              { -15139, 10, -4 },
              { 7876, 10, -4 },
              { 24222, 10, -4 },
              { -1769, 10, -3 },
              { -4236, 10, -4 },
              { -16232, 10, -4 },
              { -264, 10, -4 },
              { -1285, 10, -3 },
              { 10388, 10, -4 },
              { 429, 10, -3 },
              { 4342, 10, -4 },
              { -4939, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2010.09.21"
                },
                value sval "02CC608700000013"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.7.2",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 504374, 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 { 35522, 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 {
                  "10675989 125 16455128585944940308",
                  "107951 10 12606868920351708577",
                  "10928967 22 10665223727048608600",
                  "11045515 52 17544179936882867911",
                  "11089746 13 17774993623201341672",
                  "11370993 144 16443890679491337178",
                  "11640471 11 17703512082534371829",
                  "11725454 13 16807266053010614975",
                  "12077114 3 17748818614207737551",
                  "12107183 9 18337387137681826650",
                  "121448 382 15123791820505046454",
                  "12173636 292 18131079216662526355",
                  "12633257 1 18259987089015075476",
                  "12892183 10 16298385742882532354",
                  "12895836 83 16200154245103455857",
                  "12895837 130 17131834304153729241",
                  "13103583 49 13190620490597215493",
                  "13402501 40 17823121368193542157",
                  "13544653 18 9871750208617656058",
                  "13583140 156 17240479195761818697",
                  "13675066 3 17167861937584136842",
                  "14251764 30 13623522421310953080",
                  "14251764 38 17631440349391032800",
                  "14950920 106 14923943479018409580",
                  "14957384 54 17749935717979457076",
                  "15188451 53 14707216564793064785",
                  "15342168 16 18341625767675156369",
                  "15475509 35 12401149264235894505",
                  "1601671 61 18335707169940199564",
                  "18219364 16 18186801336244470485",
                  "20645477 56 18187368709692680463",
                  "21033648 144 18337099163986859148",
                  "21033648 29 17603865542473942885",
                  "21095088 737 17985812964002210621",
                  "21713013 43 14189279491962541669",
                  "21864079 5 18124034533846503601",
                  "22182937 141 18410864295266403491",
                  "22393880 68 15554435289082276464",
                  "22950370 63 11458421315483508834",
                  "23379529 103 11387457735684848592",
                  "23559900 14 18272656715027846982",
                  "27216 239 18187088373214262155",
                  "283562 15 18266174131366569259",
                  "2838139 119 17774999098936569008",
                  "312425 83 16486988266741088012",
                  "350125 39 18266744777721146851",
                  "4259306 186 10087637091827612272",
                  "474 4 18341896242897646059",
                  "5081480 168 17841733810696388940",
                  "5104073 3 18261949765190276584",
                  "57724786 102 18337684044227818960",
                  "6328613 192 18338240479291131476",
                  "633830 44 18059301967555301750",
                  "6431902 208 10087649208363487940",
                  "7288768 16 18336562533703395329",
                  "7970288 3 11025799833588059000",
                  "9862522 239 18261946440194609452"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fvec {
                  { 44066, 10, -2 },
                  { 111, 10, -1 },
                  { 284, 10, -2 },
                  { 176, 10, -2 },
                  { 602, 10, -2 },
                  { 112, 10, -2 },
                  { 58, 10, -2 },
                  { -775, 10, -2 },
                  { -209, 10, -2 },
                  { -18, 10, -2 },
                  { -4, 10, -2 },
                  { -345, 10, -2 },
                  { -105, 10, -2 },
                  { -24, 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 { 944852, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.3",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.11.26"
                },
                value fval { 2466, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2010.09.21"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              19,
              98,
              9,
              14,
              43,
              118,
              94,
              30,
              84,
              109,
              52,
              88,
              111,
              93,
              96,
              67,
              107,
              87,
              47,
              110,
              69,
              33,
              64,
              58,
              55,
              40,
              106,
              72,
              61,
              75,
              51,
              82,
              54,
              71,
              100,
              103,
              68,
              76,
              36,
              83,
              25,
              37,
              53,
              102,
              119,
              28,
              108,
              120,
              35,
              27,
              92,
              32,
              90,
              97,
              113,
              66,
              73,
              112,
              115,
              99,
              18,
              117,
              104,
              31,
              79,
              50,
              22,
              13,
              23,
              63,
              101,
              70,
              56,
              57,
              78,
              89,
              7,
              105,
              42,
              26,
              15,
              116,
              12,
              62,
              38,
              65,
              5,
              49,
              81,
              21,
              114,
              41,
              59,
              8,
              74,
              39,
              85,
              11,
              6,
              80,
              48,
              24,
              86,
              20,
              95,
              3,
              1,
              29,
              44,
              10,
              60,
              4,
              91,
              45,
              17,
              77,
              46,
              2,
              34,
              16
            }
          }
        }
      }
    },
    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 -0.18",
          "10 -0.14",
          "11 -0.14",
          "12 0.08",
          "13 -0.15",
          "14 -0.15",
          "15 -0.15",
          "16 -0.15",
          "17 0.14",
          "18 -0.15",
          "19 -0.15",
          "2 -0.18",
          "20 0.18",
          "21 0.18",
          "22 -0.15",
          "24 0.27",
          "25 0.15",
          "26 0.15",
          "27 0.15",
          "28 0.15",
          "29 0.15",
          "3 -0.68",
          "33 0.15",
          "34 0.4",
          "35 0.15",
          "36 0.15",
          "4 0.03",
          "5 -0.57",
          "6 0.6",
          "7 0.01",
          "8 -0.2",
          "9 0.05"
        }
      },
      {
        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 { 3, 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 {
          "7",
          "1 3 acceptor",
          "1 3 donor",
          "1 4 donor",
          "3 4 5 7 cation",
          "5 4 5 7 8 12 rings",
          "6 10 14 15 20 21 22 rings",
          "6 9 11 13 16 18 19 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 2
    }
  }
}