PC-Compounds ::= { { id { id cid 52715011 }, 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, 42, 43, 44, 45 }, element { o, n, n, n, n, c, c, 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, h, h, h } }, bonds { aid1 { 1, 2, 2, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 7, 7, 8, 8, 9, 9, 9, 10, 11, 11, 11, 11, 12, 12, 14, 14, 16, 16, 17, 17, 17, 18, 18, 19, 20, 20, 21, 22, 22, 23, 23, 24, 24, 25 }, aid2 { 13, 6, 7, 9, 12, 13, 34, 15, 18, 39, 15, 19, 8, 14, 10, 13, 10, 16, 17, 26, 27, 28, 12, 15, 29, 30, 31, 32, 20, 33, 21, 35, 36, 37, 38, 19, 22, 23, 21, 40, 41, 24, 42, 25, 43, 25, 44, 45 }, order { double, single, single, single, single, single, single, single, single, single, double, single, single, double, double, single, single, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, double, double, single, single, 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, 42, 43, 44, 45 }, conformers { { x { { -12544, 10, -4 }, { -28618, 10, -4 }, { 2205, 10, -4 }, { 26063, 10, -4 }, { 39508, 10, -4 }, { -36176, 10, -4 }, { -19519, 10, -4 }, { -31676, 10, -4 }, { -30087, 10, -4 }, { -21165, 10, -4 }, { 22642, 10, -4 }, { 12805, 10, -4 }, { -10095, 10, -4 }, { -46547, 10, -4 }, { 29649, 10, -4 }, { -37811, 10, -4 }, { -19163, 10, -4 }, { 34145, 10, -4 }, { 42448, 10, -4 }, { -5248, 10, -3 }, { -48195, 10, -4 }, { 34883, 10, -4 }, { 5212, 10, -3 }, { 44566, 10, -4 }, { 53042, 10, -4 }, { -30423, 10, -4 }, { -39847, 10, -4 }, { -15526, 10, -4 }, { 17426, 10, -4 }, { 30252, 10, -4 }, { 1793, 10, -3 }, { 8377, 10, -4 }, { -49972, 10, -4 }, { 3965, 10, -4 }, { -3457, 10, -3 }, { -19238, 10, -4 }, { -20712, 10, -4 }, { -92, 10, -2 }, { 18743, 10, -4 }, { -60554, 10, -4 }, { -52961, 10, -4 }, { 28293, 10, -4 }, { 58752, 10, -4 }, { 45505, 10, -4 }, { 60469, 10, -4 } }, y { { 30735, 10, -4 }, { 6745, 10, -4 }, { 17893, 10, -4 }, { 352, 10, -3 }, { 9184, 10, -4 }, { -4353, 10, -4 }, { 913, 10, -3 }, { -9142, 10, -4 }, { 14745, 10, -4 }, { -537, 10, -4 }, { 26496, 10, -4 }, { 27694, 10, -4 }, { 19899, 10, -4 }, { -10457, 10, -4 }, { 13139, 10, -4 }, { -20581, 10, -4 }, { 11778, 10, -4 }, { -7368, 10, -4 }, { -3584, 10, -4 }, { -21791, 10, -4 }, { -26792, 10, -4 }, { -19819, 10, -4 }, { -12635, 10, -4 }, { -28703, 10, -4 }, { -25197, 10, -4 }, { 2532, 10, -3 }, { 12643, 10, -4 }, { -1416, 10, -4 }, { 28211, 10, -4 }, { 34337, 10, -4 }, { 26193, 10, -4 }, { 37711, 10, -4 }, { -6735, 10, -4 }, { 8917, 10, -4 }, { -24585, 10, -4 }, { 1206, 10, -4 }, { 1775, 10, -3 }, { 14091, 10, -4 }, { 426, 10, -3 }, { -26782, 10, -4 }, { -35621, 10, -4 }, { -22518, 10, -4 }, { -10005, 10, -4 }, { -38525, 10, -4 }, { -32317, 10, -4 } }, z { { 111, 10, -3 }, { 5193, 10, -4 }, { -11349, 10, -4 }, { 904, 10, -3 }, { -7728, 10, -4 }, { 2154, 10, -4 }, { -4755, 10, -4 }, { -10168, 10, -4 }, { 17177, 10, -4 }, { -14406, 10, -4 }, { -411, 10, -4 }, { -12026, 10, -4 }, { -4745, 10, -4 }, { 9297, 10, -4 }, { 11, 10, -4 }, { -15651, 10, -4 }, { 27338, 10, -4 }, { 6991, 10, -4 }, { -3524, 10, -4 }, { 3666, 10, -4 }, { -8616, 10, -4 }, { 13243, 10, -4 }, { -8209, 10, -4 }, { 8451, 10, -4 }, { -2083, 10, -4 }, { 14457, 10, -4 }, { 21655, 10, -4 }, { -23599, 10, -4 }, { 9088, 10, -4 }, { -1323, 10, -4 }, { -21591, 10, -4 }, { -1209, 10, -3 }, { 18888, 10, -4 }, { -15763, 10, -4 }, { -25214, 10, -4 }, { 302, 10, -2 }, { 36378, 10, -4 }, { 23444, 10, -4 }, { 15982, 10, -4 }, { 8964, 10, -4 }, { -12792, 10, -4 }, { 21417, 10, -4 }, { -16388, 10, -4 }, { 13019, 10, -4 }, { -5588, 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 "03245E0300000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 403977, 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 { 4587, 10, -2 } }, { urn { label "Fingerprint", name "Shape", datatype stringlist, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value slist { "10042902 136 18339648841573674902", "10319926 262 16773254906445298053", "10498660 4 14057009308314031618", "10622 236 18057590174455049023", "10928967 22 18336550413200982614", "10968037 57 18411418375906461143", "11552529 35 18198060287947242616", "11991303 11 17532927191729735533", "12107183 9 18341344292809689937", "12422481 6 17846232033415386727", "12596599 1 18200882759943837958", "12596602 18 17988647423748791696", "12633257 1 18059298643314047824", "12824470 246 18272087244638733353", "13009979 54 18202289082639655312", "13103583 49 18129955463885891216", "13383661 66 16676731276272764050", "13533116 47 18267306615536345225", "13726171 33 16342043046149489320", "14114206 34 16878507800398469496", "14251757 17 17458893959679015499", "14251764 30 18270973328186727214", "14429380 30 18260824861542474306", "14767858 380 18042140851147790140", "14863182 85 18046341113941036196", "150020 26 16915677881981501654", "15475509 35 17694784421643569627", "15537594 2 18339090374980359534", "16120349 21 18270127812281484761", "17780758 139 17846213290014258282", "17974551 9 15622311281639054172", "20291156 8 18409163290638350172", "20645477 70 17677612145112338412", "20775530 9 18341040874264451130", "21049683 118 15621487803797630387", "22907989 373 13551186685064360909", "22950370 63 18337115566656418300", "23366157 5 16980394376784727465", "23379529 103 17835523722506764494", "235170 7 15140973815924717186", "312425 83 12757426103714862346", "345986 75 18059295460896087281", "3886686 26 17555478136270317583", "44062 13 18188762851924264229", "46194498 28 15286796639921046372", "463206 1 18190742131599518275", "484985 159 18120930607719747037", "56633871 153 18268434520918803531", "7970288 3 18409166636101810814", "88748 71 18408039619539699503" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 48869, 10, -2 }, { 1276, 10, -2 }, { 371, 10, -2 }, { 168, 10, -2 }, { 403, 10, -2 }, { 25, 10, -2 }, { 74, 10, -2 }, { -125, 10, -1 }, { 6, 10, -2 }, { 95, 10, -2 }, { -32, 10, -2 }, { -117, 10, -2 }, { 26, 10, -2 }, { -208, 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 { 107599, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2639, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2011.04.04" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 1, 23, 4, 5, 16, 29, 34, 41, 28, 27, 25, 14, 22, 39, 37, 30, 12, 7, 26, 24, 13, 44, 33, 11, 8, 2, 32, 36, 18, 38, 9, 20, 6, 47, 43, 21, 15, 3, 40, 17, 46, 45, 42, 19, 31, 35, 10 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "34", "1 -0.57", "10 -0.15", "11 0.18", "12 0.3", "13 0.71", "14 -0.15", "15 0.01", "16 -0.15", "18 -0.15", "19 0.23", "2 0.05", "20 -0.15", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "25 -0.15", "28 0.15", "3 -0.73", "33 0.15", "34 0.37", "35 0.15", "39 0.27", "4 0.03", "40 0.15", "41 0.15", "42 0.15", "43 0.15", "44 0.15", "45 0.15", "5 -0.57", "6 -0.15", "7 -0.24", "9 0.26" } }, { 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 { 6, 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 { "9", "1 1 acceptor", "1 2 cation", "1 3 donor", "1 4 donor", "3 4 5 15 cation", "5 2 6 7 8 10 rings", "5 4 5 15 18 19 rings", "6 18 19 22 23 24 25 rings", "6 6 8 14 16 20 21 rings" } } }, count { heavy-atom 25, 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 4 } } }