46947910 -OEChem-04242407403D 45 48 0 1 0 0 0 0 0999 V2000 8.5736 2.3464 0.3308 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -2.9738 -2.5347 0.0010 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.4481 0.9632 -1.1374 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.1376 0.9156 0.3236 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5572 -0.7231 1.8277 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5887 3.6253 -1.3223 O 0 0 0 0 0 0 0 0 0 0 0 0 3.6591 -2.3072 -0.6712 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9453 -0.1933 -0.3349 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1988 -0.1427 0.1093 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8632 1.4273 0.7128 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.9214 0.2999 1.0878 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.1737 2.0378 -0.5006 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.4441 -0.1924 -0.2738 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.1809 3.1322 -0.1333 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0807 -0.8420 -0.2210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8883 -1.0870 -0.2427 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2542 -2.4236 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4841 -0.7646 -0.3196 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2978 -3.4456 0.0551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4417 -1.7772 -0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0535 -3.0995 -0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8550 -1.4423 -0.2883 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4833 0.4521 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6081 -0.2823 -0.2134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6233 1.7724 0.5904 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8730 0.3035 -0.1614 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8883 2.3581 0.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0132 1.6238 0.2667 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0312 2.1302 1.5343 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0820 0.6895 1.6773 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8880 2.4163 -1.2404 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1665 -0.9006 -0.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6822 3.9591 0.3790 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3762 2.7474 0.5013 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9298 -0.3152 2.6278 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6832 1.6728 0.0504 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9632 4.3232 -1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7433 0.2726 -0.5044 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5937 -4.4800 0.2009 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7929 -3.8920 0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4628 0.4680 0.4524 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5806 -1.3072 -0.5549 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7553 2.3562 0.8860 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7414 -0.2798 -0.4572 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9824 3.3877 0.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 15 1 0 0 0 0 2 17 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 4 10 1 0 0 0 0 4 36 1 0 0 0 0 5 11 1 0 0 0 0 5 35 1 0 0 0 0 6 14 1 0 0 0 0 6 37 1 0 0 0 0 7 22 2 0 0 0 0 8 15 2 0 0 0 0 8 16 1 0 0 0 0 9 22 1 0 0 0 0 9 23 1 0 0 0 0 9 41 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 12 31 1 0 0 0 0 13 15 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 17 19 1 0 0 0 0 18 20 2 0 0 0 0 18 38 1 0 0 0 0 19 21 2 0 0 0 0 19 39 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 21 40 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 25 27 2 0 0 0 0 25 43 1 0 0 0 0 26 28 2 0 0 0 0 26 44 1 0 0 0 0 27 28 1 0 0 0 0 27 45 1 0 0 0 0 M END > 46947910 > 0.8 > 1 8 17 37 32 20 7 6 11 22 25 35 30 5 34 18 28 12 9 21 10 2 33 3 16 26 24 41 4 39 31 19 29 14 23 27 40 36 38 13 15 > 39 1 -0.18 10 0.28 11 0.28 12 0.28 13 0.46 14 0.28 15 0.2 16 0.23 17 0.04 18 -0.15 19 -0.15 2 -0.08 20 0.09 21 -0.15 22 0.54 23 0.12 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.18 3 -0.56 35 0.4 36 0.4 37 0.4 38 0.15 39 0.15 4 -0.68 40 0.15 41 0.37 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.68 6 -0.68 7 -0.57 8 -0.57 9 -0.55 > 6 > 14 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 5 donor 1 6 acceptor 1 6 donor 1 7 acceptor 1 8 acceptor 1 9 donor 5 2 8 15 16 17 rings 5 3 10 11 12 13 rings 6 16 17 18 19 20 21 rings 6 23 24 25 26 27 28 rings > 28 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 02CC5E4600000001 > 77.7824 > 71.14 > 10 15 18260551130027301315 10050765 1 18411981360310590918 10411042 1 17618221050034843087 10883706 163 18187358870097212132 10930396 42 17385729098051864129 11135609 201 18409443687557131571 11408170 253 18339655550424490948 11409948 8 18335149722256356675 12107183 9 18263065658013859978 12422481 6 17458060439375280716 12633257 1 15647065870926072595 13248334 5 18124316004386848414 13540713 5 18267563806421123502 13690498 29 17058919160229817191 14020679 6 17458628977292267360 14347329 18 18341039783569345584 14394314 77 18271532988253728617 14739800 52 17969215638723543243 14790565 3 18339923710178345406 15183329 4 17132117944136211376 15419008 145 18116140092315599416 15519825 34 16371578131810335035 15604295 49 18055065722097587160 1577012 14 18412539947235654434 15778101 99 18340487858850070686 16126227 98 18412547630008864009 18608769 82 18341051930043294099 19302320 297 18334579083594868400 19438510 23 18260830392943023610 19611394 137 17897738780457442211 20058555 10 18410854339363919356 20281389 69 18408040702077212210 20721686 56 18408605851428610921 21033648 144 18343304764458645127 21033648 29 18260275130843943767 21279426 13 18272658948299694558 21307412 95 9943522986737714345 21756936 100 18341326790137346654 23522609 53 17532378763587801084 23559900 14 18272654498614102726 2748736 6 18340758300034419648 2838139 119 18341606019288974374 2916195 48 18410013230211596451 3627633 1 17691123055838426302 3918712 181 18338227168359611433 4073 2 18261396697867653090 465052 167 11241969274786277146 50150288 127 16556219978420229977 5104073 3 18259702302650858842 563151 97 18411971477833332455 5969126 39 17983569986405585175 636775 72 18269832181209325912 6697151 62 17322647701414610175 7808743 9 18410568513389873331 9896288 288 18044377360583808218 > 542.64 21.16 4.05 0.92 22.71 0 -0.12 -20.69 -3.32 -1.58 0.51 -1.05 -0.27 1.66 > 1164.316 > 302.4 > 2 5 10 $$$$