PC-Compounds ::= { { id { id cid 3826 }, 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 }, element { o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 4, 4, 4, 5, 5, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 10, 10, 11, 13, 14, 14, 15, 15, 16, 16, 17, 17, 18, 18, 19 }, aid2 { 12, 27, 12, 13, 7, 8, 9, 6, 8, 12, 20, 7, 21, 22, 23, 24, 10, 11, 13, 11, 25, 26, 14, 15, 16, 17, 28, 18, 29, 19, 30, 19, 31, 32 }, order { single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, double, double, single, single, single, single, single, double, single, single, single, double, single, double, single, single, single, single } }, stereo { tetrahedral { center 5, above 6, top 8, bottom 12, below 20, 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 }, conformers { { x { { -45944, 10, -4 }, { -30057, 10, -4 }, { 18162, 10, -4 }, { -9658, 10, -4 }, { -32588, 10, -4 }, { -27181, 10, -4 }, { -11799, 10, -4 }, { -20966, 10, -4 }, { 1018, 10, -4 }, { -17643, 10, -4 }, { -3638, 10, -4 }, { -359, 10, -2 }, { 14276, 10, -4 }, { 24503, 10, -4 }, { 20821, 10, -4 }, { 36908, 10, -4 }, { 30277, 10, -4 }, { 46363, 10, -4 }, { 43046, 10, -4 }, { -41348, 10, -4 }, { -30226, 10, -4 }, { -30847, 10, -4 }, { -7724, 10, -4 }, { -6933, 10, -4 }, { -24293, 10, -4 }, { 2357, 10, -4 }, { -48064, 10, -4 }, { 10983, 10, -4 }, { 39729, 10, -4 }, { 27698, 10, -4 }, { 56309, 10, -4 }, { 50409, 10, -4 } }, y { { 16943, 10, -4 }, { 17621, 10, -4 }, { -23545, 10, -4 }, { -7134, 10, -4 }, { -2292, 10, -4 }, { -301, 10, -3 }, { -2786, 10, -4 }, { -6898, 10, -4 }, { -1145, 10, -3 }, { -11233, 10, -4 }, { -14107, 10, -4 }, { 11738, 10, -4 }, { -12829, 10, -4 }, { -1751, 10, -4 }, { 1019, 10, -3 }, { -4242, 10, -4 }, { 20436, 10, -4 }, { 6006, 10, -4 }, { 18344, 10, -4 }, { -8679, 10, -4 }, { -1259, 10, -3 }, { 4916, 10, -4 }, { 7321, 10, -4 }, { -972, 10, -3 }, { -12273, 10, -4 }, { -17757, 10, -4 }, { 26152, 10, -4 }, { 12143, 10, -4 }, { -13745, 10, -4 }, { 30046, 10, -4 }, { 4383, 10, -4 }, { 26323, 10, -4 } }, z { { 6581, 10, -4 }, { -9844, 10, -4 }, { 6129, 10, -4 }, { 2798, 10, -4 }, { 305, 10, -3 }, { 17575, 10, -4 }, { 16455, 10, -4 }, { -4819, 10, -4 }, { -4209, 10, -4 }, { -17385, 10, -4 }, { -16995, 10, -4 }, { -871, 10, -4 }, { 913, 10, -4 }, { 484, 10, -4 }, { -5097, 10, -4 }, { 5705, 10, -4 }, { -5492, 10, -4 }, { 531, 10, -3 }, { -288, 10, -4 }, { 1583, 10, -4 }, { 21998, 10, -4 }, { 24173, 10, -4 }, { 17401, 10, -4 }, { 23353, 10, -4 }, { -25838, 10, -4 }, { -25226, 10, -4 }, { 3953, 10, -4 }, { -921, 10, -3 }, { 10112, 10, -4 }, { -9845, 10, -4 }, { 9362, 10, -4 }, { -593, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2009.12.11" }, value sval "00000EF200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 563545, 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 { 40907, 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 { "10366900 7 17676210186224314374", "10498660 4 17346881160563784360", "11221954 11 18050857623955105605", "11370993 144 17313098627493807672", "11552529 35 17024318641578273490", "11640471 11 18202565081379991482", "11769659 78 8790881882806473991", "12236239 1 18202560705103904354", "12403814 3 18341896346393663883", "12633257 1 16660645193297975616", "12670546 177 13038900058244329192", "12892183 10 17530969106805092680", "13103583 49 12036591739886784541", "13583140 156 18334864887608086587", "13675066 3 18412263969505554130", "14178342 30 16443358567566885571", "14289901 80 18334576867064371635", "15238133 3 17895483514177945572", "15342168 16 18188215423961467044", "15653759 3 16226036825887678774", "15775835 57 18272370905647893252", "16752209 62 17417511627433058143", "18186145 218 18272381905528578270", "19049666 15 16734647707683882866", "193927 3 11025792064165689088", "19784866 240 9295293862787115585", "19862831 5 17346881143515686208", "19868273 293 17561083639531779158", "20645476 183 18059568109583421615", "20715895 44 17838334082553641433", "21033648 29 16951125046224175237", "21475661 188 17751068129289336333", "21524375 3 18271247239224531254", "21713013 43 11600007639141550457", "21756936 100 18047483498090187644", "21864079 5 18265336282099373924", "231179 274 18412549799378610310", "23227448 37 18410575132240048191", "23557571 272 15983964020652689710", "23559900 14 17532390680945939583", "27216 239 18260829328001961021", "2838139 119 18265038168493426325", "351380 180 18259701190385645085", "4028521 119 17418095442252797608", "4175511 318 17846497066861343933", "4409770 3 15245982325642700087", "465052 167 12036316939241473625", "474 4 18335699477083832666", "4921388 177 14692566667416629093", "633830 44 18409449215522822654", "76465 3 11963690949205115193", "77492 1 18130500929196300750" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 36842, 10, -2 }, { 84, 10, -1 }, { 204, 10, -2 }, { 142, 10, -2 }, { 286, 10, -2 }, { 29, 10, -2 }, { 3, 10, -2 }, { 532, 10, -2 }, { 122, 10, -2 }, { 26, 10, -2 }, { -39, 10, -2 }, { -1, 10, 0 }, { -33, 10, -2 }, { -62, 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 { 816464, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1994, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 6, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 1, 6, 5, 2, 3, 7, 8, 4 } } } } }, 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 -0.65", "10 -0.15", "11 -0.15", "12 0.66", "13 0.57", "14 0.09", "15 -0.15", "16 -0.15", "17 -0.15", "18 -0.15", "19 -0.15", "2 -0.57", "25 0.15", "26 0.15", "27 0.5", "28 0.15", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "4 0.05", "5 0.24", "7 0.26", "8 -0.33", "9 -0.24" } }, { 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 { 36, 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 { "8", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 cation", "3 1 2 12 anion", "5 4 5 6 7 8 rings", "5 4 8 9 10 11 rings", "6 14 15 16 17 18 19 rings" } } }, count { heavy-atom 19, 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 1 } } }