PC-Compounds ::= {
  {
    id {
      id cid 46907728
    },
    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 {
        cl,
        s,
        o,
        n,
        n,
        n,
        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,
        2,
        2,
        3,
        4,
        4,
        4,
        5,
        5,
        5,
        6,
        6,
        7,
        7,
        7,
        7,
        8,
        8,
        8,
        9,
        9,
        9,
        10,
        10,
        11,
        11,
        14,
        14,
        15,
        16,
        16,
        17,
        17,
        18,
        18,
        19,
        19,
        20,
        20
      },
      aid2 {
        21,
        13,
        14,
        12,
        10,
        11,
        13,
        12,
        31,
        32,
        13,
        15,
        8,
        9,
        12,
        22,
        10,
        23,
        24,
        11,
        25,
        26,
        27,
        28,
        29,
        30,
        15,
        16,
        33,
        17,
        18,
        19,
        34,
        20,
        35,
        21,
        36,
        21,
        37
      },
      order {
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        single,
        double,
        single,
        single,
        double,
        single,
        single,
        single,
        double,
        single,
        double,
        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 {
              { 72833, 10, -4 },
              { 5419, 10, -4 },
              { -49543, 10, -4 },
              { -19508, 10, -4 },
              { -62518, 10, -4 },
              { -307, 10, -3 },
              { -44653, 10, -4 },
              { -33293, 10, -4 },
              { -39265, 10, -4 },
              { -24337, 10, -4 },
              { -30111, 10, -4 },
              { -52347, 10, -4 },
              { -67, 10, -2 },
              { 16566, 10, -4 },
              { 10271, 10, -4 },
              { 30188, 10, -4 },
              { 40671, 10, -4 },
              { 32894, 10, -4 },
              { 53858, 10, -4 },
              { 46081, 10, -4 },
              { 56563, 10, -4 },
              { -5138, 10, -3 },
              { -27277, 10, -4 },
              { -37409, 10, -4 },
              { -47586, 10, -4 },
              { -33589, 10, -4 },
              { -3024, 10, -3 },
              { -1654, 10, -3 },
              { -26094, 10, -4 },
              { -35889, 10, -4 },
              { -6839, 10, -3 },
              { -64541, 10, -4 },
              { 14945, 10, -4 },
              { 38753, 10, -4 },
              { 24896, 10, -4 },
              { 61926, 10, -4 },
              { 48043, 10, -4 }
            },
            y {
              { 13339, 10, -4 },
              { -1372, 10, -4 },
              { 14477, 10, -4 },
              { -11024, 10, -4 },
              { 18029, 10, -4 },
              { -16637, 10, -4 },
              { 1932, 10, -4 },
              { 9041, 10, -4 },
              { -9117, 10, -4 },
              { -1058, 10, -4 },
              { -18744, 10, -4 },
              { 11952, 10, -4 },
              { -10506, 10, -4 },
              { -5907, 10, -4 },
              { -13986, 10, -4 },
              { -1246, 10, -4 },
              { -10419, 10, -4 },
              { 12436, 10, -4 },
              { -591, 10, -3 },
              { 16947, 10, -4 },
              { 7773, 10, -4 },
              { -2702, 10, -4 },
              { 14933, 10, -4 },
              { 16129, 10, -4 },
              { -14697, 10, -4 },
              { -4759, 10, -4 },
              { -6248, 10, -4 },
              { 4223, 10, -4 },
              { -2634, 10, -3 },
              { -24129, 10, -4 },
              { 25036, 10, -4 },
              { 15845, 10, -4 },
              { -18278, 10, -4 },
              { -21122, 10, -4 },
              { 19773, 10, -4 },
              { -1317, 10, -3 },
              { 27637, 10, -4 }
            },
            z {
              { 541, 10, -4 },
              { 104, 10, -2 },
              { -16979, 10, -4 },
              { 7794, 10, -4 },
              { 1688, 10, -4 },
              { -8657, 10, -4 },
              { 2755, 10, -4 },
              { 10215, 10, -4 },
              { -6414, 10, -4 },
              { 17393, 10, -4 },
              { 1214, 10, -4 },
              { -5287, 10, -4 },
              { 2389, 10, -4 },
              { -182, 10, -3 },
              { -11056, 10, -4 },
              { -1248, 10, -4 },
              { -5, 10, -2 },
              { -1445, 10, -4 },
              { 53, 10, -4 },
              { -892, 10, -4 },
              { -143, 10, -4 },
              { 10098, 10, -4 },
              { 3166, 10, -4 },
              { 17501, 10, -4 },
              { -10875, 10, -4 },
              { -14743, 10, -4 },
              { 25062, 10, -4 },
              { 22939, 10, -4 },
              { -5588, 10, -4 },
              { 8827, 10, -4 },
              { -2712, 10, -4 },
              { 11391, 10, -4 },
              { -19825, 10, -4 },
              { -312, 10, -4 },
              { -212, 10, -3 },
              { 639, 10, -4 },
              { -1073, 10, -4 }
            },
            data {
              {
                urn {
                  label "Conformer",
                  name "ID",
                  datatype uint64,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2011.04.04"
                },
                value sval "02CBC15000000005"
              },
              {
                urn {
                  label "Energy",
                  name "MMFF94 NoEstat",
                  datatype double,
                  version "1.6.0",
                  software "Szybki",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 523156, 10, -4 }
              },
              {
                urn {
                  label "Feature",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 30446, 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 {
                  "10014705 185 18408888447048758107",
                  "10291535 26 18409172099969663409",
                  "10763959 59 18335424590940960412",
                  "11036077 4 14634876366360341353",
                  "11089746 13 18334570257130333910",
                  "117890 112 18334295370728381366",
                  "12107183 9 17907866106877174106",
                  "12236239 1 18271526485756721970",
                  "12403259 415 17917144013155836723",
                  "12507557 5 18410299150199585001",
                  "12596602 18 17458348567404292024",
                  "12633257 1 13623543341911710249",
                  "13103583 49 12252193922562205757",
                  "13288520 33 10375874078287478707",
                  "13402501 40 18261671493732446581",
                  "13583140 156 18261120719805152594",
                  "13685833 64 10159690305431570725",
                  "13740256 8 9079116661167886334",
                  "14123255 352 18410294705103521415",
                  "1420 363 10519985971991471680",
                  "14251764 30 9583515412707323765",
                  "14251764 38 18334019371392823364",
                  "14350574 20 10592044657093491690",
                  "14950920 106 12757736179285349453",
                  "15142383 8 18040428885715775868",
                  "15183329 4 18343582927883506792",
                  "15188451 53 16009604619175347539",
                  "15209289 33 8862940567929729341",
                  "15238133 3 16371017247952181143",
                  "15527383 91 12757157878612123631",
                  "15716309 27 8286199452629289512",
                  "17780758 139 12685084887300841751",
                  "1813 80 8790602653871345603",
                  "18222031 100 14620792695918161394",
                  "18335252 98 18342462556697144491",
                  "193927 3 10519704526963539601",
                  "19489759 90 18114180882168002531",
                  "200 152 16415478238347029499",
                  "20157964 124 18342460296446893206",
                  "20281389 69 18114179726573762957",
                  "20511986 3 18201144534338319050",
                  "20621476 21 12535336952759359429",
                  "20645477 56 18260552199880391499",
                  "21033648 29 18262231222301698616",
                  "21054139 6 13183022917290317316",
                  "21150785 3 13830130620678682728",
                  "21298829 104 18272657809516780489",
                  "21403212 168 13695861507689940113",
                  "21637258 2 11023822842924013873",
                  "21709351 56 18271524298900638566",
                  "22950370 63 8070027770175027902",
                  "23402539 116 18410571799013234038",
                  "23402655 69 17988642973946154431",
                  "23559900 14 17703784868686767720",
                  "23622692 88 14562536176269437187",
                  "2838139 119 18409724058521772181",
                  "2916195 48 18186520982422957457",
                  "29717793 49 17417818305641331966",
                  "300161 21 18411418423557491338",
                  "314194 84 10737286874330939696",
                  "33382 64 9943809993030967372",
                  "351380 180 18408605859538354648",
                  "351380 3 10881400950068301120",
                  "4073 2 17895762906433303426",
                  "4325135 7 18342738542631395367",
                  "5104073 3 17821726143624490346",
                  "5385378 56 16443342010198836817",
                  "5718773 13 8862355628361632609",
                  "57724786 102 17168717452162246636",
                  "59682541 35 18041293106429822065",
                  "5969126 39 18266739281034095479",
                  "59755656 520 17313103059947913619",
                  "6328613 192 18336554927749525268",
                  "633830 44 17749107837558936874",
                  "9862886 166 12175616296046305276"
                }
              },
              {
                urn {
                  label "Shape",
                  name "Multipoles",
                  datatype doublevec,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fvec {
                  { 41708, 10, -2 },
                  { 1636, 10, -2 },
                  { 186, 10, -2 },
                  { 113, 10, -2 },
                  { 779, 10, -2 },
                  { 9, 10, -2 },
                  { 7, 10, -2 },
                  { 976, 10, -2 },
                  { -184, 10, -2 },
                  { -76, 10, -2 },
                  { -32, 10, -2 },
                  { -124, 10, -2 },
                  { 6, 10, -2 },
                  { 46, 10, -2 }
                }
              },
              {
                urn {
                  label "Shape",
                  name "Self Overlap",
                  datatype double,
                  version "2.1",
                  software "PubChem",
                  source "ncbi.nlm.nih.gov",
                  release "2012.01.18"
                },
                value fval { 873228, 10, -3 }
              },
              {
                urn {
                  label "Shape",
                  name "Volume",
                  datatype double,
                  version "1.8.1",
                  software "OEShape",
                  source "openeye.com",
                  release "2012.01.18"
                },
                value fval { 2381, 10, -1 }
              }
            }
          }
        },
        data {
          {
            urn {
              label "Conformer",
              name "RMSD",
              datatype double,
              release "2011.04.04"
            },
            value fval { 6, 10, -1 }
          },
          {
            urn {
              label "Diverse Conformer",
              name "ID List",
              datatype uintvec,
              release "2012.02.08"
            },
            value ivec {
              5,
              78,
              61,
              73,
              96,
              110,
              25,
              38,
              64,
              63,
              11,
              26,
              89,
              29,
              39,
              35,
              79,
              84,
              59,
              32,
              33,
              62,
              53,
              90,
              82,
              45,
              37,
              95,
              114,
              51,
              54,
              31,
              66,
              112,
              47,
              10,
              40,
              106,
              100,
              69,
              23,
              42,
              91,
              58,
              88,
              80,
              74,
              36,
              30,
              83,
              41,
              22,
              104,
              113,
              77,
              21,
              76,
              44,
              71,
              68,
              50,
              111,
              34,
              27,
              8,
              85,
              57,
              87,
              103,
              107,
              92,
              20,
              55,
              24,
              4,
              109,
              67,
              15,
              3,
              108,
              14,
              93,
              52,
              19,
              105,
              99,
              17,
              28,
              43,
              75,
              16,
              102,
              7,
              65,
              1,
              81,
              48,
              94,
              97,
              13,
              72,
              18,
              101,
              46,
              98,
              2,
              86,
              70,
              6,
              60,
              56,
              12,
              9,
              49
            }
          }
        }
      }
    },
    props {
      {
        urn {
          label "Charge",
          name "MMFF94 Partial",
          datatype stringlist,
          version "1.9.0",
          software "OEChem",
          source "openeye.com",
          release "2012.11.26"
        },
        value slist {
          "26",
          "1 -0.18",
          "10 0.37",
          "11 0.37",
          "12 0.57",
          "13 0.46",
          "14 -0.01",
          "15 0.08",
          "16 0.05",
          "17 -0.15",
          "18 -0.15",
          "19 -0.15",
          "2 -0.08",
          "20 -0.15",
          "21 0.18",
          "3 -0.57",
          "31 0.37",
          "32 0.37",
          "33 0.15",
          "34 0.15",
          "35 0.15",
          "36 0.15",
          "37 0.15",
          "4 -0.82",
          "5 -0.8",
          "6 -0.57",
          "7 0.06"
        }
      },
      {
        urn {
          label "Count",
          name "Effective Rotor",
          datatype double,
          version "1.7.6",
          software "OEChem",
          source "ncbi.nlm.nih.gov",
          release "2012.01.18"
        },
        value fval { 42, 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 5 donor",
          "3 4 6 13 cation",
          "5 2 6 13 14 15 rings",
          "6 16 17 18 19 20 21 rings",
          "6 4 7 8 9 10 11 rings"
        }
      }
    },
    count {
      heavy-atom 21,
      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 2
    }
  }
}