PC-Compounds ::= { { id { id cid 69232555 }, 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 }, element { o, o, o, o, n, 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 } }, bonds { aid1 { 1, 1, 2, 2, 3, 4, 5, 5, 5, 6, 6, 7, 7, 8, 8, 9, 10, 10, 10, 11, 11, 12, 13, 13, 14, 14, 15, 15, 17, 17, 18, 18, 19, 20, 21, 21, 21, 22, 22, 22 }, aid2 { 8, 10, 16, 22, 16, 19, 6, 19, 28, 7, 11, 9, 16, 9, 12, 23, 13, 24, 25, 12, 26, 27, 14, 15, 17, 29, 18, 30, 20, 31, 20, 32, 21, 33, 34, 35, 36, 37, 38, 39 }, order { single, single, single, single, double, double, single, single, single, double, single, single, single, double, single, single, single, single, single, double, single, single, double, single, single, single, double, single, double, 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 }, conformers { { x { { -17008, 10, -4 }, { 22436, 10, -4 }, { 39302, 10, -4 }, { 39011, 10, -4 }, { 37681, 10, -4 }, { 23936, 10, -4 }, { 1904, 10, -3 }, { -3583, 10, -4 }, { 5282, 10, -4 }, { -25501, 10, -4 }, { 15072, 10, -4 }, { 1313, 10, -4 }, { -39812, 10, -4 }, { -46673, 10, -4 }, { -46253, 10, -4 }, { 28034, 10, -4 }, { -59977, 10, -4 }, { -59557, 10, -4 }, { 44169, 10, -4 }, { -66418, 10, -4 }, { 59171, 10, -4 }, { 30333, 10, -4 }, { 1186, 10, -4 }, { -23911, 10, -4 }, { -23674, 10, -4 }, { 18032, 10, -4 }, { -498, 10, -3 }, { 43716, 10, -4 }, { -41759, 10, -4 }, { -41012, 10, -4 }, { -65319, 10, -4 }, { -64572, 10, -4 }, { -76775, 10, -4 }, { 63921, 10, -4 }, { 62328, 10, -4 }, { 62325, 10, -4 }, { 24568, 10, -4 }, { 39589, 10, -4 }, { 32517, 10, -4 } }, y { { 1558, 10, -4 }, { 30387, 10, -4 }, { 18898, 10, -4 }, { -31238, 10, -4 }, { -7766, 10, -4 }, { -5242, 10, -4 }, { 7788, 10, -4 }, { -674, 10, -4 }, { 10071, 10, -4 }, { -9881, 10, -4 }, { -15986, 10, -4 }, { -13704, 10, -4 }, { -5368, 10, -4 }, { -396, 10, -3 }, { -2584, 10, -4 }, { 19232, 10, -4 }, { 233, 10, -4 }, { 161, 10, -3 }, { -20138, 10, -4 }, { 302, 10, -3 }, { -1858, 10, -3 }, { 42327, 10, -4 }, { 20107, 10, -4 }, { -16518, 10, -4 }, { -15479, 10, -4 }, { -26351, 10, -4 }, { -22518, 10, -4 }, { 399, 10, -4 }, { -6077, 10, -4 }, { -3619, 10, -4 }, { 1336, 10, -4 }, { 3785, 10, -4 }, { 6289, 10, -4 }, { -28423, 10, -4 }, { -12786, 10, -4 }, { -13457, 10, -4 }, { 50292, 10, -4 }, { 40808, 10, -4 }, { 45251, 10, -4 } }, z { { 691, 10, -4 }, { -3705, 10, -4 }, { 6946, 10, -4 }, { -1751, 10, -4 }, { -59, 10, -4 }, { 143, 10, -4 }, { 107, 10, -3 }, { 517, 10, -4 }, { 1257, 10, -4 }, { -108, 10, -4 }, { -597, 10, -4 }, { -408, 10, -4 }, { -97, 10, -4 }, { 11966, 10, -4 }, { -12152, 10, -4 }, { 1871, 10, -4 }, { 11974, 10, -4 }, { -12143, 10, -4 }, { -943, 10, -4 }, { -8, 10, -3 }, { -86, 10, -3 }, { -3532, 10, -4 }, { 2118, 10, -4 }, { 8495, 10, -4 }, { -9377, 10, -4 }, { -1323, 10, -4 }, { -989, 10, -4 }, { 473, 10, -4 }, { 21425, 10, -4 }, { -21616, 10, -4 }, { 21366, 10, -4 }, { -21528, 10, -4 }, { -74, 10, -4 }, { -1217, 10, -4 }, { -9581, 10, -4 }, { 8273, 10, -4 }, { -8308, 10, -4 }, { -9163, 10, -4 }, { 6782, 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 "042067AB00000001" }, { urn { label "Energy", name "MMFF94 NoEstat", datatype double, version "1.7.2", software "Szybki", source "openeye.com", release "2012.11.26" }, value fval { 755846, 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 { 30447, 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 { "10411042 1 18266459794352442482", "10595046 47 18199464545169354871", "10763959 59 18334289843063683149", "10912923 1 17703792548505069131", "10937287 8 17690279734830479100", "11045977 3 18113624499446547235", "11405975 8 18411703218422914315", "11545043 162 17531254958991885371", "12166972 35 18202281377172914465", "12236239 1 17775563139853881031", "12403259 415 17822005402819672583", "12616971 3 17989210343827072795", "13167372 99 18201726107370247433", "13533116 47 18202561778692442640", "13544592 145 18113338613306184875", "13590594 115 18338239245564730104", "13760787 5 18272369785173021419", "13878862 14 18265029454031026717", "13911852 28 18123750846809265078", "13955234 65 18338799017516262912", "14170010 4 18412260645227260224", "14739800 52 17203036508431220648", "14790565 3 17616821367352710292", "15081414 286 18261113019129705477", "15348495 7 18187089498648830715", "15475509 35 16805589361870132346", "17844677 252 18410296891838181893", "1813 80 18129673980488018782", "18222031 100 18272368621137183630", "20612939 158 18412544327516487077", "20645477 70 18410289216140942591", "20832881 197 18187363173432370146", "21033648 29 17603856802758658599", "21033650 10 15481576181443857195", "21049683 271 18260841401688040492", "21120745 212 16599253660966627931", "21267235 1 18340774745116315667", "2132832 1 18201442432584499384", "21478907 32 18050004394500051418", "21709351 56 18340483366461719093", "21792961 116 18042965377231487566", "22182313 1 18116690998727022652", "2297311 6 16733272270757248743", "2303208 19 17749680640478487491", "23081809 10 17775566460142922371", "23559900 14 18409445912139161954", "24771293 8 18201708571160871282", "25147074 1 18059591156145888569", "29717793 49 17775284941836782887", "3004659 81 17775011188699580517", "3178227 256 18335711519792914146", "335352 9 18411700976122983814", "350125 39 18411704248761339008", "4073 2 18115029722488305243", "474 4 18338516464529134457", "5104073 3 18339080496988622155", "57724786 102 18410299129453021537", "59755656 215 18410294744143836300", "633830 44 18260819449635462347", "67856867 119 18131627911249896083", "77188 2 18338518513740211508", "8272917 22 18411984701867843900", "8863177 126 17968673712566990451", "90127 26 17967811661459800801", "9841814 1 18186790375545810912", "9971528 1 18343013389571338802", "9999458 23 18333449854702924822" } }, { urn { label "Shape", name "Multipoles", datatype doublevec, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fvec { { 42429, 10, -2 }, { 1527, 10, -2 }, { 32, 10, -1 }, { 91, 10, -2 }, { 1746, 10, -2 }, { 325, 10, -2 }, { 0, 10, 0 }, { -327, 10, -2 }, { 1, 10, -1 }, { -802, 10, -2 }, { 37, 10, -2 }, { 139, 10, -2 }, { 4, 10, -2 }, { 22, 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 { 900206, 10, -3 } }, { urn { label "Shape", name "Volume", datatype double, version "1.8.3", software "OEShape", source "openeye.com", release "2012.11.26" }, value fval { 2366, 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, 32, 30, 43, 66, 33, 42, 21, 57, 61, 51, 58, 53, 47, 28, 46, 19, 54, 31, 44, 48, 38, 11, 23, 50, 27, 26, 49, 40, 18, 56, 41, 29, 25, 52, 17, 24, 15, 65, 37, 35, 7, 14, 55, 5, 60, 22, 20, 6, 12, 59, 64, 62, 16, 63, 8, 39, 10, 4, 13, 3, 36, 45, 9, 34, 2 } } } } }, props { { urn { label "Charge", name "MMFF94 Partial", datatype stringlist, version "1.9.0", software "OEChem", source "openeye.com", release "2012.11.26" }, value slist { "31", "1 -0.36", "10 0.42", "11 -0.15", "12 -0.15", "13 -0.14", "14 -0.15", "15 -0.15", "16 0.63", "17 -0.15", "18 -0.15", "19 0.57", "2 -0.43", "20 -0.15", "21 0.06", "22 0.28", "23 0.15", "26 0.15", "27 0.15", "28 0.37", "29 0.15", "3 -0.57", "30 0.15", "31 0.15", "32 0.15", "33 0.15", "4 -0.57", "5 -0.55", "6 0.12", "7 0.09", "8 0.08", "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 { 7, 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 { "6", "1 1 acceptor", "1 3 acceptor", "1 4 acceptor", "1 5 donor", "6 13 14 15 17 18 20 rings", "6 6 7 8 9 11 12 rings" } } }, count { heavy-atom 22, 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 9 } } }