PC-Compound ::= { id { id cid 53393833 }, 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, 49, 50, 51, 52 }, element { s, o, o, o, o, n, n, n, c, c, c, 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, h } }, bonds { aid1 { 1, 1, 2, 3, 3, 4, 4, 5, 6, 6, 6, 7, 7, 8, 8, 8, 9, 9, 10, 10, 11, 11, 11, 12, 13, 13, 14, 14, 15, 16, 17, 18, 19, 19, 19, 20, 21, 21, 21, 23, 23, 23, 25, 25, 26, 26, 27, 28, 29, 30, 30, 30, 31, 31, 31 }, aid2 { 20, 22, 17, 27, 30, 28, 31, 24, 9, 15, 17, 18, 22, 22, 24, 43, 10, 14, 12, 13, 12, 16, 18, 32, 15, 33, 16, 34, 35, 36, 19, 20, 21, 37, 38, 39, 40, 41, 42, 24, 25, 26, 28, 44, 27, 45, 29, 29, 46, 47, 48, 49, 50, 51, 52 }, order { single, single, double, single, single, single, single, double, single, single, single, single, double, single, single, single, double, single, single, single, double, single, single, single, double, single, double, single, single, single, single, double, single, single, single, single, single, single, single, single, double, single, single, single, double, single, single, double, 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, 49, 50, 51, 52 }, conformers { { x { { -9541, 10, -4 }, { 75342, 10, -4 }, { -7424, 10, -3 }, { -7092, 10, -3 }, { -23515, 10, -4 }, { 60962, 10, -4 }, { -1186, 10, -4 }, { -25047, 10, -4 }, { 49172, 10, -4 }, { 38805, 10, -4 }, { 23241, 10, -4 }, { 25721, 10, -4 }, { 44409, 10, -4 }, { 46625, 10, -4 }, { 57812, 10, -4 }, { 33573, 10, -4 }, { 7375, 10, -3 }, { 9922, 10, -4 }, { 84781, 10, -4 }, { 7396, 10, -4 }, { 97931, 10, -4 }, { -11996, 10, -4 }, { -44964, 10, -4 }, { -3016, 10, -3 }, { -51069, 10, -4 }, { -52751, 10, -4 }, { -66643, 10, -4 }, { -64962, 10, -4 }, { -72748, 10, -4 }, { -67344, 10, -4 }, { -62358, 10, -4 }, { 17747, 10, -4 }, { 39235, 10, -4 }, { 54451, 10, -4 }, { 65321, 10, -4 }, { 31884, 10, -4 }, { 82565, 10, -4 }, { 85675, 10, -4 }, { 14242, 10, -4 }, { 100548, 10, -4 }, { 105995, 10, -4 }, { 97555, 10, -4 }, { -31627, 10, -4 }, { -4461, 10, -3 }, { -47743, 10, -4 }, { -83574, 10, -4 }, { -60982, 10, -4 }, { -6183, 10, -3 }, { -74939, 10, -4 }, { -56829, 10, -4 }, { -55753, 10, -4 }, { -68771, 10, -4 } }, y { { 30195, 10, -4 }, { 8833, 10, -4 }, { 17539, 10, -4 }, { -29347, 10, -4 }, { -12396, 10, -4 }, { -7865, 10, -4 }, { 6863, 10, -4 }, { 10036, 10, -4 }, { -345, 10, -4 }, { -9052, 10, -4 }, { 9559, 10, -4 }, { -4021, 10, -4 }, { -2196, 10, -3 }, { 13351, 10, -4 }, { -20978, 10, -4 }, { 18112, 10, -4 }, { -3021, 10, -4 }, { 14692, 10, -4 }, { -1318, 10, -3 }, { 27622, 10, -4 }, { -6548, 10, -4 }, { 13997, 10, -4 }, { -3727, 10, -4 }, { -2566, 10, -4 }, { -1614, 10, -3 }, { 759, 10, -3 }, { 6496, 10, -4 }, { -17233, 10, -4 }, { -5916, 10, -4 }, { 29908, 10, -4 }, { -40499, 10, -4 }, { -10836, 10, -4 }, { -31062, 10, -4 }, { 20289, 10, -4 }, { -28755, 10, -4 }, { 28697, 10, -4 }, { -20825, 10, -4 }, { -17861, 10, -4 }, { 35562, 10, -4 }, { 1156, 10, -4 }, { -1395, 10, -3 }, { -1804, 10, -4 }, { 17286, 10, -4 }, { -24637, 10, -4 }, { 17016, 10, -4 }, { -6769, 10, -4 }, { 29749, 10, -4 }, { 32775, 10, -4 }, { 3762, 10, -3 }, { -39365, 10, -4 }, { -42441, 10, -4 }, { -49303, 10, -4 } }, z { { -9662, 10, -4 }, { 6787, 10, -4 }, { 6763, 10, -4 }, { -1571, 10, -4 }, { 3788, 10, -4 }, { 847, 10, -4 }, { -2306, 10, -4 }, { -3294, 10, -4 }, { -22, 10, -4 }, { -3663, 10, -4 }, { -317, 10, -3 }, { -5244, 10, -4 }, { -5006, 10, -4 }, { 2058, 10, -4 }, { -2233, 10, -4 }, { 431, 10, -4 }, { 4243, 10, -4 }, { -4778, 10, -4 }, { 4473, 10, -4 }, { -8856, 10, -4 }, { 7902, 10, -4 }, { -4553, 10, -4 }, { 1356, 10, -4 }, { 688, 10, -4 }, { -443, 10, -4 }, { 3778, 10, -4 }, { 4399, 10, -4 }, { 177, 10, -4 }, { 2598, 10, -4 }, { 851, 10, -3 }, { -3999, 10, -4 }, { -8115, 10, -4 }, { -7714, 10, -4 }, { 4919, 10, -4 }, { -2231, 10, -4 }, { 2289, 10, -4 }, { 11994, 10, -4 }, { -5386, 10, -4 }, { -11498, 10, -4 }, { 568, 10, -4 }, { 8034, 10, -4 }, { 17769, 10, -4 }, { -5994, 10, -4 }, { -2374, 10, -4 }, { 5586, 10, -4 }, { 3084, 10, -4 }, { 17425, 10, -4 }, { -511, 10, -4 }, { 1017, 10, -3 }, { -13386, 10, -4 }, { 452, 10, -3 }, { -5127, 10, -4 } }, data { { urn { label "Conformer", name "ID", datatype uint64, version "2.1", software "PubChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value sval "032EB9A900000003" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 944076, 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 { 50836, 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 { "10 15 13039187008971993844", "100830 39 18339644435032940913", "10299344 5 18333735723409859332", "10580692 12 18411700955270379497", "10625338 86 15123512488537636131", "10670039 82 14634859839051788879", "11050421 43 18340487880510225382", "11211813 128 18412825773378440846", "11409948 8 18270105925866733888", "11963148 33 18334849499078543914", "11973863 73 17314224471223756089", "11991303 11 13984952865454122729", "12107183 9 18338526249092700425", "12133447 93 18271540693028353532", "12202916 173 18334013904384817130", "12643181 29 17458349653909776667", "13248334 5 17972883841495961308", "13383668 254 16844421935437540224", "13885169 127 18412263904838828305", "13947934 56 18408882958887701317", "14150022 121 17917151602485199912", "14394314 77 18335702702477853449", "15021287 119 17458636614277499685", "15064986 96 17346039940512816126", "15183329 4 17748821934544583019", "15301273 46 17417819405137350172", "15352257 5 18407760343644402951", "15361156 5 18041293131413700469", "15392192 29 17967830335180895633", "15510800 12 17968103069889051658", "18608769 82 18409445852342052300", "19315958 150 17632582617359892942", "20028762 73 18411983572181409358", "21130935 74 18413389860353197659", "21267235 1 18410012114295325868", "22149856 69 18272371924409905864", "23522609 53 18044406935411934869", "23559900 14 18268424802336299097", "3004659 81 17821728355579989844", "3103668 31 17750227020696878437", "3178227 256 18131624583673621608", "3383291 50 18114467863710110019", "3504750 166 18342457080608268895", "4073 2 18187933940168014035", "4874694 18 18272929389505519415", "5080951 261 15482663625036230853", "5219985 9 17894912919230398652", "59682541 35 18201712977876516210", "6138700 20 18260548931241493811", "6691757 9 15697994167799086575", "9555976 147 17775018886093644329", "9831232 110 18270973349350093646", "99344 41 18413108342596197039", "9962374 69 18260264192263646468" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 60339, 10, -2 }, { 2868, 10, -2 }, { 35, 10, -1 }, { 82, 10, -2 }, { 1541, 10, -2 }, { 86, 10, -2 }, { 2, 10, -2 }, { 1406, 10, -2 }, { -805, 10, -2 }, { -623, 10, -2 }, { 63, 10, -2 }, { 7, 10, -2 }, { -24, 10, -2 }, { -115, 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 { 1309528, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 3344, 10, -1 } } } } }, data { { urn { label "Conformer", name "RMSD", datatype double, release "2012.05.21" }, value fval { 1, 10, 0 } }, { urn { label "Diverse Conformer", name "ID List", datatype uintvec, release "2012.05.21" }, value ivec { 3, 16, 45, 6, 35, 8, 31, 12, 1, 41, 24, 36, 15, 9, 27, 37, 40, 50, 5, 38, 10, 46, 20, 26, 25, 30, 39, 47, 7, 17, 11, 21, 28, 43, 48, 19, 34, 22, 13, 2, 44, 18, 42, 32, 33, 14, 49, 23, 4, 29 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.7.6", software "OEChem", source "openeye.com", release "2012.05.21" }, value slist { "39", "1 -0.08", "11 0.05", "12 -0.15", "13 -0.15", "14 -0.15", "15 -0.3", "16 -0.15", "17 0.52", "18 0.17", "19 0.06", "2 -0.57", "20 -0.11", "22 0.44", "23 0.09", "24 0.54", "25 -0.15", "26 -0.15", "27 0.08", "28 0.08", "29 -0.15", "3 -0.36", "30 0.28", "31 0.28", "32 0.15", "33 0.15", "34 0.15", "35 0.15", "36 0.15", "39 0.15", "4 -0.36", "43 0.37", "44 0.15", "45 0.15", "46 0.15", "5 -0.57", "6 0.29", "7 -0.57", "8 -0.49", "9 -0.15" } }, { urn { label "Count", name "Effective Rotor", datatype double, version "1.7.6", software "OEChem", source "ncbi.nlm.nih.gov", release "2012.05.21" }, value fval { 8, 10, 0 } }, { urn { label "Features", name "Pharmacophore", datatype stringlist, parameters "ImplicitMillsDean merged", version "1.8.1", software "OEShape", source "openeye.com", release "2012.05.21" }, value slist { "10", "1 2 acceptor", "1 21 hydrophobe", "1 3 acceptor", "1 4 acceptor", "1 5 acceptor", "1 8 donor", "5 1 7 18 20 22 rings", "5 6 9 10 13 15 rings", "6 23 25 26 27 28 29 rings", "6 9 10 11 12 14 16 rings" } } }, count { heavy-atom 31, 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 } }