11316919 -OEChem-04262418113D 47 50 0 0 0 0 0 0 0999 V2000 2.2150 -1.9734 -2.5232 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.7938 3.6003 0.5318 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5109 1.0848 1.4391 F 0 0 0 0 0 0 0 0 0 0 0 0 -5.1314 -1.0534 1.2473 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.7750 2.1090 -0.5325 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0832 -1.7688 -0.7898 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5628 0.4737 -0.5217 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7609 -0.9512 -0.0515 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4696 -1.4554 -0.2126 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1636 1.8346 -0.1598 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9945 0.2571 -0.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4717 0.8041 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2568 -0.3794 -0.4011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8173 0.4027 -0.1378 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0674 2.3564 -1.0723 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6871 -0.6192 -0.5871 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6918 0.0144 0.6243 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0269 1.1792 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8305 -1.8187 0.1791 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1769 -0.2351 0.4678 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4013 1.6216 1.2914 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8114 1.4814 -1.0855 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5677 -2.3482 -0.8727 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1393 -2.1395 1.4958 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5675 2.3709 1.4483 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9775 2.2306 -0.9285 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6298 -3.2117 -0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2014 -3.0030 1.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3556 2.6754 0.3383 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 -3.5392 0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8503 1.8239 0.8904 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0361 2.4910 -0.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1364 -0.6156 -1.3493 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4180 1.1219 -1.2246 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1384 1.9704 -2.0973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1553 3.4468 -1.1365 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6763 0.6258 0.0130 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3663 -1.1245 -0.1410 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6331 -0.4023 1.4489 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7975 1.3925 2.1662 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5273 1.1504 -2.0810 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5676 -1.7299 2.3248 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8497 2.7108 2.4414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5809 2.4617 -1.8026 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2209 -3.6381 -1.4110 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4483 -3.2578 2.7905 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7737 -4.2114 0.9229 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 29 1 0 0 0 0 3 17 1 0 0 0 0 4 17 1 0 0 0 0 5 12 1 0 0 0 0 5 15 1 0 0 0 0 6 16 2 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 7 16 1 0 0 0 0 8 9 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 9 13 2 0 0 0 0 10 15 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 14 2 0 0 0 0 13 16 1 0 0 0 0 14 18 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 17 20 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 1 0 0 0 0 19 24 2 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 22 26 2 0 0 0 0 22 41 1 0 0 0 0 23 27 2 0 0 0 0 24 28 1 0 0 0 0 24 42 1 0 0 0 0 25 29 2 0 0 0 0 25 43 1 0 0 0 0 26 29 1 0 0 0 0 26 44 1 0 0 0 0 27 30 1 0 0 0 0 27 45 1 0 0 0 0 28 30 2 0 0 0 0 28 46 1 0 0 0 0 30 47 1 0 0 0 0 M END > 11316919 > 0.8 > 1 10 6 14 12 11 7 16 9 13 4 2 15 5 3 8 > 37 1 -0.18 10 0.3 11 0.3 12 0.06 13 0.2 14 -0.2 15 0.28 16 0.72 17 0.68 18 0.05 19 -0.02 2 -0.18 21 -0.15 22 -0.15 23 0.18 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.18 3 -0.34 30 -0.15 4 -0.34 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.34 6 -0.57 7 -0.66 8 0.59 9 -0.71 > 4.8 > 7 1 5 acceptor 1 6 acceptor 1 9 acceptor 5 8 9 12 13 14 rings 6 18 21 22 25 26 29 rings 6 19 23 24 27 28 30 rings 7 5 7 10 12 13 15 16 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 00ACAEB700000001 > 95.4781 > 35.588 > 10006869 2 18201719510174302057 10050765 1 18336824178938165949 10165383 225 18270401719141451656 10169797 241 18263099776427217043 10190206 1 17840290448535037548 10369192 42 18115305730108921908 1100329 8 17907859496432180280 11963148 33 18116709806405149299 12422481 6 17834069193261002722 12730499 353 18341339979976208932 13140716 1 18192990418414869845 133893 2 18338248059433369672 13533116 47 18410856547340469907 13540713 4 18042108878615290069 13540713 5 18128798884996433783 13955234 65 18410008832349338282 14028597 1 17918276446277850672 14118638 360 18270677692982279647 14347424 109 18339367358218117201 14739800 52 17561071536208626769 14790565 3 18048882093401678901 14955137 171 18054227627009544086 15081414 286 18409168827051934317 15238133 3 16702025219373427307 15475509 35 17531809043853662203 15927050 60 18268427022571062702 17913733 40 18339090409329698322 1813 80 18055918693146954814 18785283 64 18410570661342727184 19841028 212 18408039629301395955 20028762 73 17547582933602234950 20554085 129 17988069123825023376 20600515 1 17621587325352015536 20739085 24 18336559222357709301 21049683 271 18261400992997816918 21421861 104 18408879625270328258 21792934 111 18335975364999544969 21927370 108 17981332188564722610 22149856 69 18190201099744930209 22182313 1 17968642835814549133 22311459 1 18264205980030686957 23366157 5 18187640272338130430 23559900 14 17894913971449399871 249999 5 18409444791653513306 25147074 1 18201423818570687127 3411729 13 18412826914889707946 350125 39 18338237055088899188 376196 1 16913116290667193832 460360 51 18267864986754539913 5104073 3 18338805520666467985 5385378 56 18412261761813541688 5912855 24 18128809923574288791 59755656 215 18410016550437386524 7495541 125 18116155467385785270 9841814 1 18338796693928743730 9962374 69 18341037541729084559 > 579.9 12.89 4.41 1.53 20.62 0.94 -0.16 -4.16 3.7 -9.16 0.53 -0.89 0.64 0.39 > 1257.146 > 320 > 2 5 10 $$$$