PC-Compounds ::= { { id { id cid 35572430 }, 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, 46, 47, 48 }, element { s, o, o, o, o, o, n, n, 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, h, h, h, h } }, bonds { aid1 { 1, 1, 2, 2, 3, 3, 4, 5, 6, 6, 7, 7, 7, 8, 8, 8, 9, 9, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 14, 15, 15, 15, 16, 16, 20, 20, 20, 21, 21, 21, 22, 22, 22, 23, 23, 24, 24, 24 }, aid2 { 12, 17, 9, 13, 18, 21, 18, 19, 23, 48, 17, 19, 35, 19, 20, 22, 10, 14, 15, 11, 25, 26, 12, 16, 13, 27, 28, 29, 30, 31, 32, 33, 34, 17, 18, 23, 36, 37, 24, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47 }, order { single, single, single, single, single, single, double, double, single, single, single, single, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, 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, 28, 29, 30, 31, 32, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42, 43, 44, 45, 46, 47, 48 }, conformers { { x { { -5465, 10, -4 }, { -44238, 10, -4 }, { 8955, 10, -4 }, { -8691, 10, -4 }, { 20961, 10, -4 }, { 33925, 10, -4 }, { 15955, 10, -4 }, { 38592, 10, -4 }, { -45143, 10, -4 }, { -32581, 10, -4 }, { -20149, 10, -4 }, { -20788, 10, -4 }, { -33419, 10, -4 }, { -47254, 10, -4 }, { -57527, 10, -4 }, { -6709, 10, -4 }, { 23, 10, -2 }, { -2613, 10, -4 }, { 24859, 10, -4 }, { 43286, 10, -4 }, { 14054, 10, -4 }, { 48959, 10, -4 }, { 45982, 10, -4 }, { 26749, 10, -4 }, { -33119, 10, -4 }, { -32145, 10, -4 }, { -35778, 10, -4 }, { -32757, 10, -4 }, { -55648, 10, -4 }, { -38511, 10, -4 }, { -49315, 10, -4 }, { -66561, 10, -4 }, { -58949, 10, -4 }, { -56718, 10, -4 }, { 19948, 10, -4 }, { 36248, 10, -4 }, { 5258, 10, -3 }, { 6565, 10, -4 }, { 16127, 10, -4 }, { 54311, 10, -4 }, { 44653, 10, -4 }, { 55904, 10, -4 }, { 4962, 10, -3 }, { 53404, 10, -4 }, { 34736, 10, -4 }, { 25208, 10, -4 }, { 30153, 10, -4 }, { 3601, 10, -3 } }, y { { 20914, 10, -4 }, { 13393, 10, -4 }, { -20894, 10, -4 }, { -27317, 10, -4 }, { 28412, 10, -4 }, { -4035, 10, -4 }, { 5679, 10, -4 }, { 1341, 10, -3 }, { 152, 10, -4 }, { -8085, 10, -4 }, { 13, 10, -4 }, { 1374, 10, -3 }, { 21622, 10, -4 }, { 748, 10, -4 }, { -631, 10, -3 }, { -4685, 10, -4 }, { 5649, 10, -4 }, { -18475, 10, -4 }, { 16727, 10, -4 }, { -414, 10, -4 }, { -34271, 10, -4 }, { 23564, 10, -4 }, { -4739, 10, -4 }, { -34798, 10, -4 }, { -10928, 10, -4 }, { -17324, 10, -4 }, { 25296, 10, -4 }, { 30245, 10, -4 }, { 7345, 10, -4 }, { 4727, 10, -4 }, { -919, 10, -3 }, { -566, 10, -4 }, { -16601, 10, -4 }, { -64, 10, -2 }, { -356, 10, -3 }, { -7042, 10, -4 }, { -1117, 10, -4 }, { -40985, 10, -4 }, { -37317, 10, -4 }, { 21923, 10, -4 }, { 33607, 10, -4 }, { 22756, 10, -4 }, { -15058, 10, -4 }, { 172, 10, -3 }, { -29165, 10, -4 }, { -3038, 10, -3 }, { -45125, 10, -4 }, { -6966, 10, -4 } }, z { { 1092, 10, -4 }, { -5208, 10, -4 }, { 4961, 10, -4 }, { -8354, 10, -4 }, { 3354, 10, -4 }, { -18956, 10, -4 }, { 1288, 10, -4 }, { 3474, 10, -4 }, { 497, 10, -4 }, { -3348, 10, -4 }, { -1643, 10, -4 }, { -604, 10, -4 }, { -495, 10, -4 }, { 1571, 10, -3 }, { -5864, 10, -4 }, { -1119, 10, -4 }, { 355, 10, -4 }, { -203, 10, -3 }, { 2814, 10, -4 }, { 2841, 10, -4 }, { 4815, 10, -4 }, { 4829, 10, -4 }, { -11455, 10, -4 }, { 13045, 10, -4 }, { -13942, 10, -4 }, { 2532, 10, -4 }, { 9546, 10, -4 }, { -7205, 10, -4 }, { 18186, 10, -4 }, { 20957, 10, -4 }, { 19828, 10, -4 }, { -3504, 10, -4 }, { -2404, 10, -4 }, { -16796, 10, -4 }, { 215, 10, -4 }, { 7868, 10, -4 }, { 8626, 10, -4 }, { 9157, 10, -4 }, { -55, 10, -2 }, { 14226, 10, -4 }, { 4921, 10, -4 }, { -3577, 10, -4 }, { -11669, 10, -4 }, { -1625, 10, -3 }, { 8157, 10, -4 }, { 22941, 10, -4 }, { 14239, 10, -4 }, { -27989, 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 "021ECACE00000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 620196, 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 { 45735, 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 { "10906281 52 18126861606144177792", "11963148 33 18114462383421842283", "12592029 89 18408886226339676362", "12633257 1 18266443486272072512", "12644460 14 18336267838464341603", "13140716 1 18193838364753396043", "13544592 145 18271816726529484564", "138480 1 18049998892541404898", "14022349 108 18339080393661226843", "14787075 74 18129659824144032809", "14790565 3 18410578421911495800", "14931854 50 18265914462507987638", "15196674 1 18412824685501546548", "15848702 151 17632589222924427661", "15927050 60 18338513153458145354", "19591789 44 18339359785536464235", "20642791 13 17837762692735723534", "20645477 56 18339639065774895784", "20645477 70 18131355198270460388", "20905425 154 18051134696716211166", "21524375 3 18200313346117390245", "22393880 68 18340488846476018133", "23227448 37 18272086162137929710", "23366157 5 17969504809827993138", "23402539 116 18200303450349567533", "23558518 356 17762890370236421526", "23559900 14 17976245847167741899", "25147074 1 18129933470065158833", "3680242 22 18410572847555051338", "474229 33 18338514252763200249", "5104073 3 18343018938737781080", "57091435 65 18264197037834501554", "59755656 215 18335417968079673727", "6138700 20 18339365137641091902", "633830 44 18343300374885848756", "7364860 26 18338793395098026011", "81228 2 17476340077980032819", "9709674 26 18200315562547355604", "9999458 23 18335985349927771644" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 45845, 10, -2 }, { 1072, 10, -2 }, { 358, 10, -2 }, { 105, 10, -2 }, { 341, 10, -2 }, { 223, 10, -2 }, { -5, 10, -2 }, { -274, 10, -2 }, { -28, 10, -2 }, { -328, 10, -2 }, { 91, 10, -2 }, { -3, 10, -1 }, { 37, 10, -2 }, { -15, 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 { 934198, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2693, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2009.12.11" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.02.08" }, value ivec { 3, 34, 46, 25, 27, 17, 40, 7, 26, 11, 20, 45, 23, 32, 35, 4, 8, 43, 24, 31, 47, 10, 21, 51, 44, 37, 41, 28, 30, 1, 33, 36, 16, 49, 38, 15, 2, 39, 19, 9, 42, 6, 29, 18, 13, 5, 22, 50, 14, 12, 48 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "23", "1 -0.08", "10 0.18", "11 -0.18", "12 -0.14", "13 0.46", "16 -0.09", "17 0.1", "18 0.81", "19 0.69", "2 -0.56", "20 0.3", "21 0.28", "22 0.3", "23 0.28", "3 -0.43", "35 0.37", "4 -0.57", "48 0.4", "5 -0.57", "6 -0.68", "7 -0.49", "8 -0.66", "9 0.28" } }, { 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 { 88, 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 { "9", "1 2 acceptor", "1 4 acceptor", "1 5 acceptor", "1 6 acceptor", "1 6 donor", "1 7 donor", "3 9 14 15 hydrophobe", "5 1 11 12 16 17 rings", "6 2 9 10 11 12 13 rings" } } }, count { heavy-atom 24, 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 } } }