PC-Compounds ::= { { id { id cid 13309299 }, 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 }, element { o, o, o, c, c, c, c, c, c, c, c, c, c, c, c, h, h, h, h, h, h, h, h, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 7, 7, 8, 9, 9, 11, 11, 11, 12, 12, 13, 13, 13, 14, 14 }, aid2 { 8, 10, 10, 15, 27, 5, 6, 7, 8, 9, 11, 16, 17, 10, 13, 12, 14, 18, 19, 20, 21, 15, 25, 22, 23, 24, 15, 26 }, order { single, single, double, single, single, single, single, double, double, single, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, 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 }, conformers { { x { { -214, 10, -3 }, { -23636, 10, -4 }, { 43407, 10, -4 }, { -11734, 10, -4 }, { 2763, 10, -4 }, { -15854, 10, -4 }, { -20484, 10, -4 }, { 7058, 10, -4 }, { 12664, 10, -4 }, { -15809, 10, -4 }, { -1777, 10, -3 }, { 2057, 10, -3 }, { -35489, 10, -4 }, { 26253, 10, -4 }, { 30204, 10, -4 }, { -25258, 10, -4 }, { -8892, 10, -4 }, { 10247, 10, -4 }, { -21044, 10, -4 }, { -25377, 10, -4 }, { -8486, 10, -4 }, { -3966, 10, -3 }, { -39854, 10, -4 }, { -38905, 10, -4 }, { 23519, 10, -4 }, { 33642, 10, -4 }, { 48643, 10, -4 } }, y { { 18701, 10, -4 }, { 25984, 10, -4 }, { 4735, 10, -4 }, { -7726, 10, -4 }, { -4999, 10, -4 }, { -22049, 10, -4 }, { 2487, 10, -4 }, { 8138, 10, -4 }, { -14931, 10, -4 }, { 16559, 10, -4 }, { -29437, 10, -4 }, { 11583, 10, -4 }, { 1029, 10, -4 }, { -11665, 10, -4 }, { 1591, 10, -4 }, { -22401, 10, -4 }, { -27396, 10, -4 }, { -25463, 10, -4 }, { -39705, 10, -4 }, { -24667, 10, -4 }, { -29958, 10, -4 }, { 5334, 10, -4 }, { 6267, 10, -4 }, { -9321, 10, -4 }, { 21966, 10, -4 }, { -19622, 10, -4 }, { -3434, 10, -4 } }, z { { 1033, 10, -4 }, { 1229, 10, -4 }, { 1204, 10, -4 }, { -2302, 10, -4 }, { -1454, 10, -4 }, { -4642, 10, -4 }, { -1116, 10, -4 }, { 171, 10, -4 }, { -2082, 10, -4 }, { 489, 10, -4 }, { 842, 10, -3 }, { 106, 10, -3 }, { -116, 10, -3 }, { -1203, 10, -4 }, { 352, 10, -4 }, { -10278, 10, -4 }, { -11184, 10, -4 }, { -3131, 10, -4 }, { 6481, 10, -4 }, { 14692, 10, -4 }, { 14199, 10, -4 }, { -10324, 10, -4 }, { 742, 10, -3 }, { -458, 10, -4 }, { 231, 10, -3 }, { -1718, 10, -4 }, { 529, 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 "00CB157300000002" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.6.0", software "Szybki", source "openeye.com", release "2012.01.18" }, value fval { 435503, 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 { 25397, 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 { "10608611 8 18342452621646309768", "10967382 1 18411699863609876574", "11132069 177 18340481261743010632", "12382932 28 18340770437285054578", "12730499 353 17685489854722509701", "13140716 1 18195530521902229121", "13221675 6 18411982468147142286", "13380535 21 18341343205887012406", "13380535 76 18412822460724090774", "13538477 17 18260257573223184258", "14115302 16 18187651348557705263", "14144814 61 18339360768957355008", "14325111 11 18268429040498465604", "15309172 13 18195255420715079369", "15442244 35 18266455404510737658", "16945 1 18410860970592360124", "193761 8 18050849119803360149", "20510252 161 18200594696397988673", "20588541 1 18413390946953380703", "20645476 183 17971216766670306214", "20871998 184 18201161047891551399", "21501502 16 18339919299526507278", "21524375 3 18125434216269283413", "2334 1 17834956751672110909", "23402539 116 18341883104771932015", "23463225 33 18408882910941317532", "23559900 14 18200030626481339766", "2748010 2 17980472691818336421", "3071541 236 18334844005170910803", "3312278 4 18336547226165865786", "43471831 8 18118965793742817403", "528886 8 18341043094846776802", "54173680 148 18337392750380999602", "58807428 26 18050003298876696449", "69090 78 18342452630167458279", "81228 2 18409727400142900281", "8809292 202 18335984263227439322", "9709674 26 18343023276744725630" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fvec { { 29109, 10, -2 }, { 528, 10, -2 }, { 273, 10, -2 }, { 68, 10, -2 }, { 316, 10, -2 }, { 51, 10, -2 }, { -2, 10, -2 }, { -45, 10, -2 }, { -13, 10, -2 }, { -209, 10, -2 }, { -37, 10, -2 }, { -13, 10, -2 }, { 2, 10, -1 }, { 23, 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 { 625725, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.1", software "OEShape", source "openeye.com", release "2012.01.18" }, value fval { 1608, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 4, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2010.05.05" }, value ivec { 2, 1 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "18", "1 -0.23", "10 0.71", "12 -0.15", "13 0.14", "14 -0.15", "15 0.08", "18 0.15", "2 -0.57", "25 0.15", "26 0.15", "27 0.45", "3 -0.53", "4 -0.17", "5 0.03", "6 0.14", "7 -0.12", "8 0.08", "9 -0.15" } }, { 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 { 1, 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 { "5", "1 11 hydrophobe", "1 2 acceptor", "1 3 donor", "6 1 4 5 7 8 10 rings", "6 5 8 9 12 14 15 rings" } } }, count { heavy-atom 15, 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 } } }