11834461 -OEChem-05072407263D 44 47 0 0 0 0 0 0 0999 V2000 2.5853 3.1849 2.6293 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.5692 1.5412 -0.4286 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9022 2.2900 1.1646 S 0 0 0 0 0 0 0 0 0 0 0 0 2.0832 -3.5251 -0.0421 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1148 1.7463 -1.7897 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.8523 2.0830 0.7081 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6494 -0.8901 -0.4735 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0230 0.0056 -0.1669 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.3212 -2.3396 0.1024 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2419 -3.2248 0.1285 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3539 -1.2846 -0.2975 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0943 -0.8992 -0.1245 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1397 -2.7415 -0.0689 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3052 -0.4532 -0.3190 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2056 0.3470 -0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6224 -2.8240 0.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4640 -4.5912 0.3448 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2786 0.8846 -0.8620 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8384 -4.1856 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7611 -5.0677 0.5344 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6875 1.0711 0.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8218 2.1206 -0.5114 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2032 2.2838 -0.3818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8600 0.1442 -2.0223 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2310 2.3070 1.2972 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2980 2.8317 0.5681 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9758 2.8344 -1.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2120 3.2925 -0.8050 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3032 3.0587 0.5495 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5634 0.5656 -0.5550 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2915 -1.5988 -0.8100 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4791 -2.1555 0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3591 -5.3003 0.3696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8482 -4.5576 0.6561 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9308 -6.1273 0.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8833 0.6683 1.5581 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6540 2.5436 -1.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0822 -0.1011 -2.7534 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6162 0.7387 -2.5466 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3433 -0.7778 -1.6831 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7315 3.7935 0.8300 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6956 2.9169 -2.3870 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9948 3.7690 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1256 3.3025 1.2072 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 8 1 0 0 0 0 2 23 1 0 0 0 0 3 23 1 0 0 0 0 3 29 1 0 0 0 0 4 13 2 0 0 0 0 7 11 1 0 0 0 0 7 15 1 0 0 0 0 7 31 1 0 0 0 0 8 12 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 16 2 0 0 0 0 10 13 1 0 0 0 0 10 17 2 0 0 0 0 11 13 1 0 0 0 0 11 14 2 0 0 0 0 12 14 1 0 0 0 0 14 30 1 0 0 0 0 15 18 2 0 0 0 0 15 21 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 17 20 1 0 0 0 0 17 33 1 0 0 0 0 18 22 1 0 0 0 0 18 24 1 0 0 0 0 19 20 2 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 25 2 0 0 0 0 21 36 1 0 0 0 0 22 26 2 0 0 0 0 22 37 1 0 0 0 0 23 27 2 0 0 0 0 24 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 26 1 0 0 0 0 26 41 1 0 0 0 0 27 28 1 0 0 0 0 27 42 1 0 0 0 0 28 29 2 0 0 0 0 28 43 1 0 0 0 0 29 44 1 0 0 0 0 M END > 11834461 > 0.8 > 2 16 13 24 23 12 8 19 5 3 22 14 7 11 6 4 9 1 15 10 21 18 17 20 > 41 1 -0.18 10 0.09 11 0.11 12 0.35 13 0.47 14 -0.14 15 0.1 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 1.55 20 -0.15 21 -0.15 22 -0.15 23 -0.02 24 0.14 25 0.18 26 -0.15 27 -0.15 28 -0.15 29 -0.11 3 -0.08 30 0.15 31 0.4 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.65 6 -0.65 7 -0.6 8 -0.64 9 0.09 > 4 > 11 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 cation 1 7 donor 1 8 acceptor 1 8 donor 5 3 23 27 28 29 rings 6 15 18 21 22 25 26 rings 6 9 10 11 12 13 14 rings 6 9 10 16 17 19 20 rings > 29 > 0 > 0 > 1 > 0 > 0 > 1 > 3 > 00B4945D00000002 > 93.9102 > 55.89 > 10006869 2 18337944701324687243 10165383 225 18263095327130826604 1100329 8 18194681471487998138 11059845 2 18192682680119080304 11115154 58 17555994117173729239 12107183 9 18189599589485402762 12769317 202 18268988687506128164 12788726 201 18124009468380460175 13140716 1 18264488386814541771 13540713 4 18130232678935623420 1361 2 18335699400081058773 13692114 37 18340750599190037871 13726171 33 18195814187898843528 138480 1 17328582821935142599 13911987 19 17615713746948207134 13955234 65 17977383833497326537 13965767 371 18040986316151055348 140371 6 18118971540319375895 14394314 77 17112138997616206797 14790565 3 18337676308986203845 151778 21 18263925440871270488 15230672 131 18335144160126423886 15664445 248 16608022850202793172 15840311 113 17340440355316024259 15961568 22 17113535373172937012 18681886 176 17691675693870197435 19319366 153 18196927773563605589 21033648 29 18411417302155114329 21049683 118 18262778719157896777 21344244 78 17259320186824391027 23559900 14 17541374636444219037 23845131 108 18336544924411411939 244849 19 17846500387646789876 283562 15 18192427687230526015 3178227 256 17904211329978454971 3886686 26 18048561951514644962 4058900 60 18195259818767397857 508706 21 18268708484108593636 5252454 2 18334859385665309660 57527573 199 17629444624343946480 6442390 28 18409170982855997573 653340 110 18266177420920081673 7399639 24 17481139433825601208 7808743 9 18334581291086674564 9658208 31 18411426115532870540 9777508 108 18339078297521948929 > 578.81 9.81 7.24 1.47 1.99 7.65 -0.25 -12.48 1.5 -7.44 -1.84 1.09 -1.52 2.4 > 1245.284 > 320.1 > 2 5 10 $$$$