1475595 -OEChem-04272400533D 38 40 0 0 0 0 0 0 0999 V2000 -7.6286 -0.4107 -0.4005 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.0775 3.1609 0.0414 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1841 -1.4063 0.8879 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2414 2.2966 0.1278 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0331 0.6545 -0.1801 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9556 -1.6012 -1.1936 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7981 3.5751 0.2401 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7715 -2.6634 -1.0827 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6101 -0.0463 0.0108 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1184 1.2084 0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3174 0.8174 -0.0843 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1668 -0.2153 -0.0919 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4787 -1.1587 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8519 2.2037 0.0334 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6015 1.5024 0.2316 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0090 -1.9755 0.9577 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 -0.4538 0.3145 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1824 -0.4431 0.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8004 -2.8873 0.2338 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9658 -1.1454 1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7208 0.2686 -0.9148 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3506 -1.1355 0.8613 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1056 0.2786 -1.0822 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9205 -0.4235 -0.1941 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8358 -1.2398 -0.2306 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8148 2.0261 1.1703 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9292 2.1303 -0.6046 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2409 0.6167 0.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5651 1.4910 -0.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8529 -1.9265 2.0256 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7734 -1.2349 -2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4842 4.1123 -0.5674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3800 4.0147 1.0594 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3969 -3.7056 0.6109 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5384 -1.7002 1.8587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1174 0.8017 -1.6425 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9734 -1.6860 1.5618 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5358 0.8324 -1.9128 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 14 2 0 0 0 0 3 17 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 11 1 0 0 0 0 5 17 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 13 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 19 2 0 0 0 0 9 10 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 15 1 0 0 0 0 11 12 2 0 0 0 0 11 14 1 0 0 0 0 12 25 1 0 0 0 0 13 16 2 0 0 0 0 15 26 1 0 0 0 0 15 27 1 0 0 0 0 15 28 1 0 0 0 0 16 19 1 0 0 0 0 16 30 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 21 1 0 0 0 0 19 34 1 0 0 0 0 20 22 1 0 0 0 0 20 35 1 0 0 0 0 21 23 2 0 0 0 0 21 36 1 0 0 0 0 22 24 2 0 0 0 0 22 37 1 0 0 0 0 23 24 1 0 0 0 0 23 38 1 0 0 0 0 M END > 1475595 > 0.8 > 1 4 5 6 3 2 > 35 1 -0.18 10 -0.03 11 0.12 12 -0.15 13 -0.2 14 0.62 15 0.14 16 -0.15 17 0.54 18 0.09 19 0.14 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.18 25 0.15 29 0.37 3 -0.57 30 0.15 31 0.27 32 0.36 33 0.36 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.16 5 -0.54 6 0.3 7 -0.73 8 -0.71 9 0.05 > 4 > 9 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 acceptor 5 6 8 13 16 19 rings 6 18 20 21 22 23 24 rings 6 4 9 10 11 12 14 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0016840B00000001 > 72.2819 > 45.672 > 10411042 1 18267584607627109078 10595046 47 18200591544582699845 10673678 19 17533514575525328268 11796584 16 17530963613700319907 12107183 9 18127141766602115401 12236239 1 17346603014640492917 12363563 72 18339932498240920622 12403259 415 17822001009384665965 12516196 113 18412260610509052962 12616971 3 17917987287694077367 13073987 5 18413673513332125081 13134695 92 18201995564527621817 13140716 1 18125720085530755792 13533116 47 18343864437462432041 13540713 5 18195544605828447376 13544592 145 18186239528441249811 13685833 64 18409167684147333219 13782708 43 18187087291336814387 13911852 28 18268431222305396558 13955234 65 18269834366920035048 14341114 176 18335143111747890185 14866123 147 17906455428894536625 15081414 286 18409453617331914536 15183329 4 18260830350409996939 17349148 13 17775575234191688151 17844677 252 18411421687743166061 1813 80 18130799901763962374 18222031 100 18202004291953616150 18335252 114 18339911668309015837 1979834 28 18272359906790380762 20028762 73 18131630067356180023 20369508 70 18408038498938512858 20645477 70 18410572890146053622 20832881 197 18261674779250013523 21033650 10 16443625671076894125 21065201 7 17313380154321251739 21279426 13 18261665970757529005 2132832 1 18060425681234308857 21344244 78 17988631983209299416 21478907 32 18266459810851706384 21682296 61 18340210696263345783 22061861 79 18408602557109645247 221357 26 18334572426305193869 2215653 11 18333168362862830047 22224240 67 18057876034946536560 2303208 19 17822301206066057547 23081809 10 17704075118946347155 23559900 14 18334293188436621737 239999 70 18260829315338657394 255183 451 18200322009646909582 3004659 81 17894913988761637906 3421961 26 18411981360525608528 345986 75 17846781775938119856 34797466 226 16950288437875630359 4073 2 18115028648804263091 46194498 28 17676488392704832205 465052 167 18343305842527273438 5104073 3 18271244928300050641 5207 123 18340770338442544078 5281201 14 18187364350453719773 5309563 4 18053949450631644302 59755656 215 18336265730231497820 77188 2 18339924814739912100 7970288 3 18266740177991469126 8863177 126 18115039609629842203 960060 61 17967542263430187766 9709674 26 18189619508879264787 > 459.13 15.26 3.11 0.94 20.87 1.47 0.07 -7.67 1.58 -6.22 -0.19 0.24 -0.37 1.19 > 999.591 > 251.7 > 2 5 10 $$$$