71542 -OEChem-04262405223D 53 56 0 1 0 0 0 0 0999 V2000 0.7478 -1.6692 2.3883 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9723 2.6264 0.4163 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0430 -0.7620 0.9334 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.8817 -2.7767 -0.7508 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9492 0.1078 -1.5164 C 0 0 2 0 0 0 0 0 0 0 0 0 3.1751 1.2726 -0.5257 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8106 -1.2582 0.2635 C 0 0 2 0 0 0 0 0 0 0 0 0 1.6541 -0.6361 -1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0777 0.7204 0.9144 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1155 -0.8795 -1.3198 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2113 -1.2613 0.1679 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2206 2.4443 -0.7453 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5584 -1.0525 1.1186 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.6712 -1.6259 0.4602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5455 3.6028 0.1776 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7805 -0.8354 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6568 -2.9760 0.1650 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8837 -1.4625 -0.4582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8168 0.5389 0.4491 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7823 -3.5000 -0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9948 -0.6810 -0.7632 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9410 1.2963 0.1330 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0311 0.6853 -0.4739 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7270 3.3234 0.4031 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9693 4.7581 -0.0151 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9130 0.4613 -2.5522 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1978 1.6454 -0.6826 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9605 -2.3401 0.1452 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8070 0.0536 -1.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4666 -1.4323 -1.8736 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9502 1.0603 1.4882 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2174 1.1205 1.4588 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0582 -0.4275 -1.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9539 -1.7763 -1.9300 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2890 -2.3509 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1367 -0.8615 0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1820 2.1433 -0.5803 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2938 2.7857 -1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4636 0.0027 1.3447 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3788 3.3570 1.2301 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5855 3.9238 0.0593 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9041 4.4581 -0.0607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5715 -1.3172 2.7669 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1773 -3.6257 0.4016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0044 1.0372 0.9570 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8379 -4.5535 -0.6917 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8618 -1.1359 -1.2390 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9155 1.2638 -0.7267 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2854 3.2969 1.4053 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0284 2.8916 -0.3228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0337 5.3244 -0.0301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4230 4.7986 -1.0110 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6671 5.2473 0.6725 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 43 1 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 7 1 0 0 0 0 3 9 1 0 0 0 0 3 11 1 0 0 0 0 4 18 2 0 0 0 0 4 20 1 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 10 1 0 0 0 0 5 26 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 27 1 0 0 0 0 7 8 1 0 0 0 0 7 13 1 0 0 0 0 7 28 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 14 1 0 0 0 0 13 39 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 20 2 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 19 22 2 0 0 0 0 19 45 1 0 0 0 0 20 46 1 0 0 0 0 21 23 2 0 0 0 0 21 47 1 0 0 0 0 22 23 1 0 0 0 0 23 48 1 0 0 0 0 24 25 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 M END > 71542 > 0.8 > 1 28 71 73 65 58 24 55 61 51 52 33 67 46 56 59 69 44 38 70 50 7 25 63 43 31 29 11 47 35 10 48 66 26 5 39 68 6 23 27 64 57 60 41 14 2 49 53 4 36 16 21 62 34 18 45 22 72 12 17 8 40 19 30 3 37 13 15 20 54 9 32 42 > 23 1 -0.68 11 0.27 13 0.42 14 -0.14 17 -0.15 18 0.31 19 -0.15 2 -0.36 20 0.16 21 -0.15 22 0.08 23 -0.15 24 0.28 3 -0.81 4 -0.62 43 0.4 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 7 0.27 9 0.27 > 6.2 > 9 1 1 acceptor 1 1 donor 1 15 hydrophobe 1 2 acceptor 1 3 cation 1 4 acceptor 6 16 18 19 21 22 23 rings 6 4 14 16 17 18 20 rings 8 3 5 6 7 8 9 10 11 rings > 25 > 0 > 4 > 0 > 0 > 0 > 1 > 1 > 0001177600000001 > 84.55 > 45.702 > 10483366 6 16827581514186953622 10498660 4 18411694405197170791 11513181 2 16686245882942749597 11640471 11 17967247611293411095 12156800 1 14141909176262525892 12173636 292 18340760434712326271 12422481 6 17179383505426174938 13122387 1 18265616476764568589 13140716 1 18335707190781922907 13583140 156 17603585201632563387 1361 2 15890808172851665295 13965767 371 17613424550473902120 14787075 74 17751647787018986379 15420108 30 17689697680571738586 17492 89 18265895937750095310 19930381 70 17114944946762585293 20775438 99 17554288748241230783 20905425 154 18125725840011387820 21524375 3 18115313267449153163 21857420 4 15832768055061248607 23227448 37 18339641269203369047 23352939 185 17767695219329590787 23557571 272 18129936913806069370 23559900 14 18271807964675063150 474 4 17459185347187115566 532947 4 16322030006294138655 57527585 103 17390809003930615120 5895379 119 18412261723248409224 7832392 63 18410011001202450746 9709674 26 18268997655550336078 9981440 41 17612869709919655488 > 492.79 7.59 4.9 1.25 1.45 4.91 0.23 0.5 -1.83 -3.02 0.15 0.8 -0.46 -0.65 > 1064.018 > 267.3 > 2 5 10 $$$$