PC-Compounds ::= { { id { id cid 70622724 }, 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 }, element { o, o, o, o, 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 } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 5, 5, 5, 6, 7, 7, 8, 8, 9, 9, 10, 10, 10, 11, 11, 12, 12, 13, 15, 15, 16, 16, 17, 17, 17, 18, 18, 19, 19, 20 }, aid2 { 6, 17, 14, 21, 35, 21, 6, 7, 8, 9, 12, 22, 11, 23, 13, 24, 14, 15, 16, 13, 26, 14, 25, 27, 18, 28, 19, 29, 21, 30, 31, 20, 32, 20, 33, 34 }, order { single, single, double, single, single, double, single, single, double, double, double, single, single, single, single, single, single, double, single, double, single, single, single, single, single, single, double, single, single, single, single, double, single, single, single, single } }, stereo { planar { left 7, ltop 5, lbottom 22, right 12, rtop 14, rbottom 25, parity any, type planar } }, 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 }, conformers { { x { { -19514, 10, -4 }, { 15179, 10, -4 }, { 374, 10, -4 }, { 4703, 10, -4 }, { -2355, 10, -3 }, { -27732, 10, -4 }, { -1009, 10, -3 }, { -32157, 10, -4 }, { -40523, 10, -4 }, { 26753, 10, -4 }, { -44947, 10, -4 }, { 1352, 10, -4 }, { -49131, 10, -4 }, { 14628, 10, -4 }, { 26982, 10, -4 }, { 38162, 10, -4 }, { -16263, 10, -4 }, { 38621, 10, -4 }, { 498, 10, -2 }, { 50029, 10, -4 }, { -2676, 10, -4 }, { -9988, 10, -4 }, { -29049, 10, -4 }, { -43964, 10, -4 }, { 1098, 10, -4 }, { -51651, 10, -4 }, { -59098, 10, -4 }, { 18452, 10, -4 }, { 3817, 10, -3 }, { -23663, 10, -4 }, { -16021, 10, -4 }, { 3883, 10, -3 }, { 58683, 10, -4 }, { 59097, 10, -4 }, { 9211, 10, -4 } }, y { { -11594, 10, -4 }, { 23982, 10, -4 }, { -39053, 10, -4 }, { -23332, 10, -4 }, { 10984, 10, -4 }, { -2219, 10, -4 }, { 15273, 10, -4 }, { 2037, 10, -3 }, { -6039, 10, -4 }, { 8843, 10, -4 }, { 1655, 10, -3 }, { 10064, 10, -4 }, { 3346, 10, -4 }, { 15009, 10, -4 }, { 3609, 10, -4 }, { 8178, 10, -4 }, { -22897, 10, -4 }, { -229, 10, -3 }, { 2279, 10, -4 }, { -2956, 10, -4 }, { -28106, 10, -4 }, { 23479, 10, -4 }, { 30702, 10, -4 }, { -16265, 10, -4 }, { 1925, 10, -4 }, { 23857, 10, -4 }, { 378, 10, -4 }, { 4228, 10, -4 }, { 12163, 10, -4 }, { -3076, 10, -3 }, { -20183, 10, -4 }, { -6296, 10, -4 }, { 1754, 10, -4 }, { -7535, 10, -4 }, { -4266, 10, -3 } }, z { { 8125, 10, -4 }, { 14046, 10, -4 }, { -3565, 10, -4 }, { 12339, 10, -4 }, { 955, 10, -4 }, { 2599, 10, -4 }, { 5149, 10, -4 }, { -4737, 10, -4 }, { -1448, 10, -4 }, { 359, 10, -4 }, { -8786, 10, -4 }, { 476, 10, -4 }, { -7141, 10, -4 }, { 5498, 10, -4 }, { -12568, 10, -4 }, { 8356, 10, -4 }, { 67, 10, -4 }, { -17499, 10, -4 }, { 3426, 10, -4 }, { -9502, 10, -4 }, { 385, 10, -3 }, { 12279, 10, -4 }, { -6092, 10, -4 }, { -156, 10, -4 }, { -667, 10, -3 }, { -13215, 10, -4 }, { -10275, 10, -4 }, { -19258, 10, -4 }, { 18469, 10, -4 }, { 1874, 10, -4 }, { -10556, 10, -4 }, { -27593, 10, -4 }, { 9653, 10, -4 }, { -13346, 10, -4 }, { -1299, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.11.26" }, value sval "04359E0400000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 660294, 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 { 35585, 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 17489596679703038304", "107951 10 17530690900462408243", "108634 29 18342748437640238886", "11370993 70 18408041801446285606", "11458722 379 18410575080631855735", "12236239 1 17240199941594695792", "12363563 72 17560533845163873500", "12592029 89 18260832575092033475", "13402501 40 18343305885471216678", "13544592 145 18342175595939239160", "14115302 16 18335145327550413332", "14251751 93 18272081730095683551", "14251757 17 18202006512187801450", "14251757 5 18193012610631779198", "14386348 63 18131073740352331812", "15163728 17 16662029345994564509", "15375358 24 18201999945557423692", "16752209 62 18334571395017339642", "200 152 16702301247978515853", "20567600 347 18261956249842274163", "20645476 183 17240767332143193139", "21279426 13 18268148652000430926", "21781051 124 17968950807167448395", "22393880 68 18270945896151018405", "23366157 5 17607240957498995419", "23559900 14 18271241733361593400", "3004659 81 18187645748706470906", "3298306 158 18338229371587390679", "59755656 215 18335415773589028567", "6138700 20 18339361838758042406", "9709674 26 18127125501107115137" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 40869, 10, -2 }, { 1009, 10, -2 }, { 306, 10, -2 }, { 119, 10, -2 }, { 259, 10, -2 }, { 322, 10, -2 }, { 19, 10, -2 }, { -302, 10, -2 }, { 319, 10, -2 }, { -131, 10, -2 }, { -54, 10, -2 }, { 94, 10, -2 }, { -12, 10, -2 }, { 96, 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 { 87215, 10, -2 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2252, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.11.26" }, value fval { 8, 10, -1 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.11.26" }, value ivec { 1, 67, 4, 11, 47, 80, 64, 22, 24, 18, 44, 79, 3, 7, 58, 57, 61, 29, 56, 51, 46, 73, 78, 68, 33, 48, 2, 62, 70, 41, 21, 54, 14, 32, 19, 6, 45, 27, 35, 71, 63, 76, 43, 17, 30, 15, 74, 69, 5, 23, 59, 34, 31, 42, 13, 75, 16, 26, 53, 10, 50, 20, 37, 72, 39, 55, 8, 25, 12, 38, 81, 49, 52, 36, 60, 40, 9, 66, 77, 28, 65 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "33", "1 -0.36", "10 0.09", "11 -0.15", "12 -0.14", "13 -0.15", "14 0.47", "15 -0.15", "16 -0.15", "17 0.34", "18 -0.15", "19 -0.15", "2 -0.57", "20 -0.15", "21 0.66", "22 0.15", "23 0.15", "24 0.15", "25 0.15", "26 0.15", "27 0.15", "28 0.15", "29 0.15", "3 -0.65", "32 0.15", "33 0.15", "34 0.15", "35 0.5", "4 -0.57", "5 0.03", "6 0.08", "7 -0.18", "8 -0.15", "9 -0.15" } }, { 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 { "7", "1 1 acceptor", "1 2 acceptor", "1 3 acceptor", "1 4 acceptor", "3 3 4 21 anion", "6 10 15 16 18 19 20 rings", "6 5 6 8 9 11 13 rings" } } }, count { heavy-atom 21, atom-chiral 0, atom-chiral-def 0, atom-chiral-undef 0, bond-chiral 1, bond-chiral-def 0, bond-chiral-undef 1, isotope-atom 0, covalent-unit 1, tautomers 1 } } }