PC-Compounds ::= { { id { id cid 69253458 }, 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 }, element { f, o, n, n, n, 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 } }, bonds { aid1 { 1, 2, 3, 3, 3, 4, 4, 4, 5, 5, 6, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 11, 11, 12, 12, 13, 13, 14, 14, 14, 15, 16, 17, 17, 18, 18, 19, 21, 21, 22, 22, 23, 23, 24 }, aid2 { 20, 10, 7, 30, 31, 10, 11, 32, 16, 19, 7, 8, 25, 26, 10, 27, 9, 28, 29, 12, 13, 15, 19, 17, 33, 18, 34, 15, 16, 21, 35, 22, 20, 37, 20, 38, 36, 23, 39, 24, 40, 24, 41, 42 }, order { single, double, single, single, single, single, single, single, single, double, single, single, single, single, single, single, single, single, single, double, single, double, single, single, single, double, single, single, single, double, single, double, double, single, single, single, single, single, single, single, single, double, single, single } }, stereo { tetrahedral { center 7, above 3, top 10, bottom 6, below 27, parity counterclockwise, 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, 33, 34, 35, 36, 37, 38, 39, 40, 41, 42 }, conformers { { x { { -10135, 10, -4 }, { -15951, 10, -4 }, { -23971, 10, -4 }, { -2581, 10, -4 }, { 23092, 10, -4 }, { -39456, 10, -4 }, { -25623, 10, -4 }, { -43888, 10, -4 }, { -34862, 10, -4 }, { -1428, 10, -3 }, { 9834, 10, -4 }, { -24328, 10, -4 }, { -37041, 10, -4 }, { 32943, 10, -4 }, { 20758, 10, -4 }, { 33678, 10, -4 }, { -15976, 10, -4 }, { -2869, 10, -3 }, { 11513, 10, -4 }, { -18157, 10, -4 }, { 4419, 10, -3 }, { 45786, 10, -4 }, { 56173, 10, -4 }, { 56969, 10, -4 }, { -47027, 10, -4 }, { -39844, 10, -4 }, { -24614, 10, -4 }, { -54009, 10, -4 }, { -44893, 10, -4 }, { -31299, 10, -4 }, { -15156, 10, -4 }, { -276, 10, -3 }, { -22551, 10, -4 }, { -45197, 10, -4 }, { 19834, 10, -4 }, { 3774, 10, -4 }, { -7773, 10, -4 }, { -30377, 10, -4 }, { 43676, 10, -4 }, { 46668, 10, -4 }, { 64842, 10, -4 }, { 6628, 10, -3 } }, y { { -3913, 10, -3 }, { 10372, 10, -4 }, { 37463, 10, -4 }, { 16182, 10, -4 }, { -3022, 10, -4 }, { 1827, 10, -3 }, { 2356, 10, -3 }, { 5667, 10, -4 }, { -6317, 10, -4 }, { 15869, 10, -4 }, { 10174, 10, -4 }, { -8266, 10, -4 }, { -15452, 10, -4 }, { 5248, 10, -4 }, { 113, 10, -2 }, { -1912, 10, -4 }, { -19351, 10, -4 }, { -26537, 10, -4 }, { 2964, 10, -4 }, { -28487, 10, -4 }, { 6202, 10, -4 }, { -7919, 10, -4 }, { 94, 10, -4 }, { -6972, 10, -4 }, { 25975, 10, -4 }, { 16344, 10, -4 }, { 23126, 10, -4 }, { 2944, 10, -4 }, { 8073, 10, -4 }, { 43216, 10, -4 }, { 41126, 10, -4 }, { 21275, 10, -4 }, { -1278, 10, -4 }, { -14023, 10, -4 }, { 16902, 10, -4 }, { 1359, 10, -4 }, { -20871, 10, -4 }, { -33647, 10, -4 }, { 11712, 10, -4 }, { -13514, 10, -4 }, { 852, 10, -4 }, { -11768, 10, -4 } }, z { { -412, 10, -4 }, { 15088, 10, -4 }, { 1764, 10, -4 }, { -3286, 10, -4 }, { 15156, 10, -4 }, { 1635, 10, -4 }, { -2558, 10, -4 }, { -5994, 10, -4 }, { -4501, 10, -4 }, { 4224, 10, -4 }, { -103, 10, -4 }, { -13434, 10, -4 }, { 5813, 10, -4 }, { -5221, 10, -4 }, { -8581, 10, -4 }, { 6909, 10, -4 }, { -12056, 10, -4 }, { 7192, 10, -4 }, { 11543, 10, -4 }, { -1744, 10, -4 }, { -13592, 10, -4 }, { 10244, 10, -4 }, { -1001, 10, -3 }, { 1925, 10, -4 }, { -361, 10, -4 }, { 12432, 10, -4 }, { -13461, 10, -4 }, { -2722, 10, -4 }, { -16662, 10, -4 }, { -2371, 10, -4 }, { -1821, 10, -4 }, { -12092, 10, -4 }, { -21564, 10, -4 }, { 12851, 10, -4 }, { -17869, 10, -4 }, { 18908, 10, -4 }, { -19009, 10, -4 }, { 15225, 10, -4 }, { -22957, 10, -4 }, { 19539, 10, -4 }, { -16503, 10, -4 }, { 48, 10, -2 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "0420B95200000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 623717, 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 { 40628, 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 { "10616163 171 18409449189199344882", "107951 10 18341338773359613095", "11014199 57 17834392697912724642", "12236239 1 18041280984840096132", "12553582 1 18339073925319178931", "12633257 1 16414926369008448082", "12714826 92 18202289125341317360", "12788726 201 18339635647228562497", "12821665 9 18192438678742920428", "13167823 11 18334014982536847140", "13726171 33 17909867471058194380", "13941206 138 18260548879275112179", "14251740 79 18130512941860871818", "14251751 93 18336830801349727820", "14251757 5 18338523040008084910", "14251764 30 17753624734569197531", "15439362 3 17328015474078466637", "16752209 62 18340753893308238131", "167882 2 17617371789118339005", "20511986 3 17822558444236549776", "20775438 99 16616130593565451231", "21634736 98 18116434932565643268", "23557571 272 18202557385305447928", "23559900 14 18342166817258467840", "23728640 28 18411697690878839715", "3027735 51 18272368646717122455", "338550 245 18263927648996183150", "339767 52 18335411387910337558", "3411729 13 17838909131825457657", "5364581 5 17984678247155641008", "559249 180 18337668595151197470", "574716 61 17676491700166928708", "602551 16 18342734114024033016", "6138700 20 18413102867139986359", "6437827 68 18268431235707178694", "70251023 43 17545598319915312859" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 46582, 10, -2 }, { 1091, 10, -2 }, { 332, 10, -2 }, { 127, 10, -2 }, { 1285, 10, -2 }, { 85, 10, -2 }, { -2, 10, -2 }, { 78, 10, -2 }, { 118, 10, -2 }, { -495, 10, -2 }, { -11, 10, -2 }, { 57, 10, -2 }, { 13, 10, -2 }, { -64, 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 { 1011069, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2541, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 1, 78, 28, 67, 84, 109, 45, 83, 53, 88, 52, 79, 54, 39, 98, 76, 46, 32, 50, 89, 100, 51, 75, 71, 95, 30, 13, 96, 29, 65, 92, 99, 21, 49, 4, 17, 91, 80, 15, 5, 77, 22, 85, 93, 14, 42, 102, 74, 72, 82, 7, 44, 97, 59, 6, 70, 105, 25, 38, 27, 3, 69, 12, 9, 101, 104, 60, 108, 43, 10, 73, 66, 62, 103, 35, 110, 94, 8, 57, 86, 41, 64, 90, 31, 33, 18, 87, 56, 47, 19, 24, 63, 48, 26, 107, 61, 20, 112, 58, 37, 40, 68, 16, 81, 36, 23, 34, 106, 55, 11, 2, 111 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "35", "1 -0.19", "10 0.57", "11 0.12", "12 -0.15", "13 -0.15", "15 -0.15", "16 0.31", "17 -0.15", "18 -0.15", "19 0.16", "2 -0.57", "20 0.19", "21 -0.15", "22 -0.15", "23 -0.15", "24 -0.15", "3 -0.99", "30 0.36", "31 0.36", "32 0.37", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "37 0.15", "38 0.15", "39 0.15", "4 -0.55", "40 0.15", "41 0.15", "42 0.15", "5 -0.62", "7 0.33", "8 0.14", "9 -0.14" } }, { 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 { "8", "1 2 acceptor", "1 3 cation", "1 3 donor", "1 4 donor", "1 5 acceptor", "6 14 16 21 22 23 24 rings", "6 5 11 14 15 16 19 rings", "6 9 12 13 17 18 20 rings" } } }, count { heavy-atom 24, atom-chiral 1, atom-chiral-def 1, atom-chiral-undef 0, bond-chiral 0, bond-chiral-def 0, bond-chiral-undef 0, isotope-atom 0, covalent-unit 1, tautomers 5 } } }