20055048 -OEChem-03282416083D 56 59 0 1 0 0 0 0 0999 V2000 -6.4829 -0.0932 -1.2736 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.4921 2.5120 -0.4289 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -7.2633 0.9866 1.3066 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.6212 0.0867 -0.1556 O 0 0 0 0 0 0 0 0 0 0 0 0 7.1157 0.6504 1.2690 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0560 -1.1151 1.2847 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2203 -1.1816 0.1836 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.1638 -0.0589 -0.2889 C 0 0 2 0 0 0 0 0 0 0 0 0 1.1953 -1.0421 -0.3848 C 0 0 1 0 0 0 0 0 0 0 0 0 1.7902 0.3254 0.0778 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2702 0.5491 -0.4204 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6132 1.2744 0.2324 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8341 1.5098 -0.2365 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4674 -0.5260 0.3866 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0132 -2.4552 -0.0986 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0990 -2.1926 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4746 -2.0518 0.1692 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1121 -0.6925 -0.0991 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3525 0.0239 -1.8251 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5141 -2.0308 -0.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8512 1.7912 0.3162 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3362 0.7949 -1.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3647 1.9032 0.2223 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3350 -0.6478 0.4559 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0157 0.6403 0.7203 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6999 0.1761 0.7876 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.9130 0.8634 0.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1276 -1.1198 1.2812 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1485 -1.0744 -1.4788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8385 0.2730 1.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6290 1.2857 1.3300 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2470 2.1082 -0.0929 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1952 2.4213 0.2525 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8299 1.7192 -1.3106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3977 -0.3179 1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8916 -2.7821 -1.1373 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7041 -3.2829 0.5478 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1246 -2.2380 1.1722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6975 -3.1513 -0.2726 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8506 -2.5626 1.0626 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1198 -2.3480 -0.6655 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4139 0.1947 -2.3587 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0220 0.8518 -2.0864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7927 -0.8875 -2.2417 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1290 -2.8579 -0.0882 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5034 -2.1293 -1.5566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4104 2.7158 -0.0753 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5808 1.7447 1.3805 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8158 0.0180 -2.5135 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3715 0.8113 -2.3052 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8894 1.7565 -2.2182 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7021 2.7378 0.8467 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6968 2.0897 -0.8038 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8957 -1.5490 0.6804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3598 0.7737 1.6430 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7081 -1.4978 0.6737 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 27 1 0 0 0 0 3 27 1 0 0 0 0 4 14 1 0 0 0 0 4 26 1 0 0 0 0 5 25 2 0 0 0 0 6 26 1 0 0 0 0 6 56 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 15 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 9 10 1 0 0 0 0 9 16 1 0 0 0 0 9 29 1 0 0 0 0 10 11 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 11 18 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 13 1 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 17 1 0 0 0 0 14 35 1 0 0 0 0 15 17 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 20 1 0 0 0 0 18 24 2 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 22 51 1 0 0 0 0 23 25 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 25 1 0 0 0 0 24 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 M END > 20055048 > 0.8 > 1 10 11 6 9 7 2 5 8 4 12 3 > 17 1 -0.29 11 0.14 14 0.28 18 -0.28 2 -0.29 20 0.14 23 0.06 24 -0.14 25 0.49 26 0.56 27 0.87 3 -0.29 4 -0.56 5 -0.57 54 0.15 56 0.4 6 -0.68 > 4.8 > 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 6 donor 5 7 8 14 15 17 rings 6 11 18 21 23 24 25 rings 6 7 8 9 10 12 13 rings 6 9 10 11 16 18 20 rings > 27 > 6 > 1 > 0 > 0 > 0 > 1 > 5 > 0132040800000001 > 75.6903 > 40.731 > 10 15 18187087286070876888 10366900 7 12175627295531130486 10411042 1 17691692186661152294 10906281 52 18272102611762192910 11089746 13 17846495954380574105 11578080 2 17058911437408418682 12035758 1 18040722459150888841 12236239 1 17704069577826755079 12422481 6 17603587409076636845 12616971 3 16950281861980194966 12788726 201 17346326963917425088 12838862 33 18340187662385067640 13140716 1 18194120948317088992 13533116 47 18201158750453371310 13782708 43 12757141390174866544 14251764 18 18342739637362628969 14790565 3 18409451418223639301 14849402 71 18201721786607157425 14856354 85 14418141712461497299 15142383 8 17167853154254541484 15183329 4 18409450280474238861 15196674 1 18338799017584957602 15238133 3 18260556640628506612 15840311 113 18198352758546652397 1813 80 16805326612597605198 18222031 100 9079117734862127278 18608769 82 18339081601312161939 19141452 34 18335701684338632094 20157964 124 18272371944866656495 2026 5 12180938963929886976 20511986 3 18130774659893192086 20715895 44 18410009910127796244 21033648 29 17676487199642471989 21150785 3 16343698859389582861 21236236 1 18341047527786283015 21267235 1 18337395929595782398 21279426 13 18265897943599172629 21298829 104 18343867697327181769 21421861 104 18041267782717244826 21452121 103 18409729530404688866 21792934 111 18337666404253562312 21859007 373 17823405003237823364 22182313 1 17895747396625506454 23559900 14 18342175609362107408 24771293 8 18342736351333469548 2838139 119 18411132533423101941 300161 21 18202562886546351110 3004659 81 18187370917701061454 335352 9 18411419514669082262 34797466 226 17203617003494531941 34934 24 18342454859134360470 350125 39 18334579014816609524 3633792 109 18270678667443535121 3680242 22 18261109639200972522 4073 2 18113907099229955482 4093350 32 17418096482125662774 4340502 62 18408889524784927358 465052 167 10953460717486164736 5104073 3 18261398785020558729 5385378 56 18338807698051440939 59755656 215 18410015399623554022 7226269 152 18202565072969730265 9995097 60 18408602543675844173 > 543.65 17.38 2.31 1.21 10.28 0.38 -0.35 -7.59 4.48 -0.2 0.02 0.47 -0.17 0.35 > 1122.484 > 312.6 > 2 5 10 $$$$