254305 -OEChem-05261304063D 49 50 0 0 0 0 0 0 0999 V2000 9.5872 0.8041 0.9078 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -9.5886 0.8038 -0.9078 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.4986 0.7150 -1.4855 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5001 0.7142 1.4855 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7050 0.4143 0.7080 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7065 0.4142 -0.7081 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6385 1.6197 0.3105 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6401 1.6194 -0.3104 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.0007 -2.6803 -0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2555 -1.8542 0.1888 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2371 -1.8672 -0.1865 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9936 -1.4869 -0.9218 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9951 -1.4872 0.9212 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6342 -1.4871 1.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6356 -1.4868 -1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5485 -0.3463 0.5337 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5499 -0.3464 -0.5340 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1500 -0.7265 -0.7478 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1514 -0.7269 0.7474 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7905 -0.7265 1.6412 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7919 -0.7263 -1.6416 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5960 0.8933 -0.2737 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5975 0.8929 0.2738 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7007 2.2296 -0.4558 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7023 2.2290 0.4561 C 0 0 0 0 0 0 0 0 0 0 0 0 8.8863 1.2998 -0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8878 1.2992 0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1337 -3.3584 -0.8549 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1238 -3.3587 0.8556 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6909 -1.7793 -1.9230 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6957 -1.7780 1.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0513 -1.7788 2.3358 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0551 -1.7765 -2.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6830 -0.4717 -1.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6845 -0.4723 1.6524 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0893 -0.4373 2.6457 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0907 -0.4369 -2.6460 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9329 0.6536 1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9344 0.6538 -1.6699 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6604 1.7148 1.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6620 1.7147 -1.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0055 3.1358 0.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3067 2.5343 -1.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0071 3.1354 -0.0783 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3083 2.5335 1.4318 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5901 0.3882 -1.1807 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6729 1.7958 -1.2284 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5917 0.3876 1.1806 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6745 1.7951 1.2285 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 27 1 0 0 0 0 3 22 2 0 0 0 0 4 23 2 0 0 0 0 5 16 1 0 0 0 0 5 22 1 0 0 0 0 5 38 1 0 0 0 0 6 17 1 0 0 0 0 6 23 1 0 0 0 0 6 39 1 0 0 0 0 7 22 1 0 0 0 0 7 24 1 0 0 0 0 7 40 1 0 0 0 0 8 23 1 0 0 0 0 8 25 1 0 0 0 0 8 41 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 2 0 0 0 0 10 14 1 0 0 0 0 11 13 2 0 0 0 0 11 15 1 0 0 0 0 12 18 1 0 0 0 0 12 30 1 0 0 0 0 13 19 1 0 0 0 0 13 31 1 0 0 0 0 14 20 2 0 0 0 0 14 32 1 0 0 0 0 15 21 2 0 0 0 0 15 33 1 0 0 0 0 16 18 2 0 0 0 0 16 20 1 0 0 0 0 17 19 2 0 0 0 0 17 21 1 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 36 1 0 0 0 0 21 37 1 0 0 0 0 24 26 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 27 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 254305 > 1 > 1 4 8 42 12 26 5 40 20 39 7 46 24 10 15 36 34 9 16 29 11 14 27 28 38 21 22 41 25 18 31 19 17 23 44 43 33 30 32 45 37 35 6 13 2 3 > 39 1 -0.29 10 -0.14 11 -0.14 12 -0.15 13 -0.15 14 -0.15 15 -0.15 16 0.12 17 0.12 18 -0.15 19 -0.15 2 -0.29 20 -0.15 21 -0.15 22 0.69 23 0.69 24 0.3 25 0.3 26 0.29 27 0.29 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.37 39 0.37 4 -0.57 40 0.37 41 0.37 5 -0.55 6 -0.55 7 -0.73 8 -0.73 9 0.29 > 12 > 8 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 donor 1 7 donor 1 8 donor 6 10 12 14 16 18 20 rings 6 11 13 15 17 19 21 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 0003E16100000001 > 60.014 > 40.693 > 10 15 17603865598292712473 10670039 82 16486980553453838209 10753850 27 9151168749474504639 10904742 90 18409730659743873259 10930396 42 16370442268381315549 11135609 201 18333445439581604245 11211813 128 11097846390540801784 11273773 42 18342733023366071359 11273773 46 11743833682326157581 11828042 206 12175621759187106411 1200032 147 18409449172288514594 12047536 79 16806712985507681843 12498461 61 9006791881894388421 14359421 15 12247685946005186365 14428016 204 18187369826758548925 14428016 86 18411983546384387186 14931854 50 15698004019789638694 15183329 4 15841839927622379322 15188451 53 11025797591772618743 15350500 55 18114177502408756717 15510800 12 9079116699802071048 15706992 2 18261121776250919273 1577012 14 18412257341833381358 15778101 99 18336265738568276666 15840311 113 18261112933741711278 1768 4 18412272723050174721 1818759 1 9367345941992492469 19302320 297 17822016441055175836 20505436 4 18410849962571107750 20691028 202 18263926716903981268 20771845 65 8790593819530338199 21304304 249 8718824292868757048 21307412 95 12895063042690107461 21585482 111 18264769866202901037 21756936 100 18335982072958025314 21792934 111 14634868631430085743 22224240 67 17676209044691636667 23389318 12 11312055479236020960 23524908 199 17846225415450733974 23559900 14 14045446895318146754 24771293 8 18333453123890416733 270888 7 18410855464423278503 2835820 33 18261397797959354315 2838139 119 18340484590801678924 3009799 131 16845297181347893162 445580 204 18202286900922966952 474113 269 16701751441811613198 4760202 70 9871462163301215202 5385378 56 17894908508689304202 54039377 194 9799694805176716136 5470011 282 13326564198645088160 59682541 35 17530972380387882081 59682541 52 15626226801617467188 6438161 24 9295279531145925941 6673363 416 17989770008405508209 9689198 14 18409455781831316687 9953998 17 16660365900580941553 > 527.72 30.26 2.41 1.4 0.07 0.2 0 -31.83 0 0 0 0 0.26 -1.18 > 1075.853 > 306.5 > 2 5 10 $$$$