70447050 -OEChem-03282404033D 46 48 0 1 0 0 0 0 0999 V2000 1.5533 1.2357 2.3981 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5161 2.1919 -2.1546 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1893 2.0579 1.6685 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0894 -0.5341 -2.3293 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9439 0.4933 -1.4716 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7224 -3.9959 -0.2325 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8585 0.8913 -0.2163 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1872 1.8249 -0.4095 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6448 2.3387 0.4351 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8142 0.8649 0.7922 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1854 2.0545 0.0351 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2598 1.7681 -1.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0039 0.1630 -0.1384 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6522 -0.2228 2.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3920 -0.4105 1.0268 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2799 1.8461 0.4603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8101 0.0746 -1.3682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6037 1.5577 -0.2393 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5636 -1.2535 1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9032 0.0731 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9272 -2.1544 0.2669 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0642 -0.6076 -1.4448 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0176 -0.6137 0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1304 -3.0258 0.4179 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3399 -1.9749 -1.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2933 -1.9810 0.9727 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4544 -2.6616 -0.2342 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2287 -0.0627 0.7619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3083 3.0464 0.4862 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3691 1.6307 -1.3914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0571 -1.1176 2.5661 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3624 -0.0887 3.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5402 1.9240 -1.2717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1576 -1.1178 2.0766 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3316 -2.3461 -0.6203 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5318 2.2132 -0.0521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4254 3.3320 0.3630 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5889 -0.6160 -3.1695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9773 -0.0861 -2.3942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9002 -0.1024 1.9223 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6804 -2.8224 1.3423 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8302 -4.0781 0.4248 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8111 -2.8682 -0.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4640 -2.4998 -2.3863 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3807 -2.5044 1.9210 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7667 -4.3072 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 14 1 0 0 0 0 2 12 2 0 0 0 0 3 16 2 0 0 0 0 4 17 1 0 0 0 0 4 38 1 0 0 0 0 5 17 2 0 0 0 0 6 27 1 0 0 0 0 6 46 1 0 0 0 0 7 10 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 30 1 0 0 0 0 9 18 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 29 1 0 0 0 0 13 15 2 0 0 0 0 13 17 1 0 0 0 0 14 15 1 0 0 0 0 14 31 1 0 0 0 0 14 32 1 0 0 0 0 15 19 1 0 0 0 0 16 18 1 0 0 0 0 18 20 1 0 0 0 0 18 33 1 0 0 0 0 19 21 2 0 0 0 0 19 34 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 24 1 0 0 0 0 21 35 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 26 2 0 0 0 0 23 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 24 43 1 0 0 0 0 25 27 2 0 0 0 0 25 44 1 0 0 0 0 26 27 1 0 0 0 0 26 45 1 0 0 0 0 M END > 70447050 > 0.8 > 1 2 16 33 29 26 13 14 6 31 27 12 37 36 25 39 10 34 38 15 11 28 4 30 19 9 3 17 35 8 40 20 24 5 18 22 21 32 23 7 > 38 1 -0.45 10 0.44 11 0.28 12 0.58 13 0.12 14 0.37 15 -0.14 16 0.57 17 0.71 18 0.47 19 -0.15 2 -0.57 20 -0.14 21 -0.29 22 -0.15 23 -0.15 24 0.14 25 -0.15 26 -0.15 27 0.08 3 -0.57 30 0.37 34 0.15 35 0.15 36 0.36 37 0.36 38 0.5 39 0.15 4 -0.65 40 0.15 44 0.15 45 0.15 46 0.45 5 -0.57 6 -0.53 7 -0.39 8 -0.65 9 -0.99 > 6.6 > 13 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 8 donor 1 9 cation 1 9 donor 3 4 5 17 anion 4 7 10 11 12 rings 6 1 7 10 13 14 15 rings 6 20 22 23 25 26 27 rings > 27 > 2 > 1 > 1 > 0 > 0 > 1 > 24 > 0432EFCA00000001 > 75.2699 > 66.285 > 10042902 136 18336260163647810058 10498660 4 11675141675910247375 10622 236 18334285492119776931 10928967 22 18126855017384913959 11370993 144 16415491419575066281 11621639 183 16628831756978427232 11796584 16 18271251521269820308 12422481 6 17774150202893325790 12616971 3 17676491592497567688 12633257 1 15338847529186096749 13009979 54 18409736135843097577 13257819 101 12036027754750948634 13583140 156 16630516328481764869 14251751 18 18343861096046856850 14251764 75 8645949809590477999 14480069 147 17822583793107164011 14739800 52 9438534871075003686 14848178 5 18410000052982783527 14848178 96 10809607204450803403 14950920 106 16629954546907284675 15163728 17 10665231414981552192 15484559 13 12912751650248996596 15510800 12 17989208118485959695 15537594 2 18260561034316655913 17492 89 18338793541522741355 17909252 39 18119255201191639594 20626108 58 18335697256448811436 22393880 68 17313374621818019805 23559900 14 18342726443060286889 2838139 119 10809644605601342018 3459 110 16128079165841825479 44062 13 18334572435047992301 46194498 28 14852470872315555375 463206 1 18262518087330425555 508706 21 18273219694750400583 5104073 3 17988643008116210337 559249 180 18337668599736458005 57307002 182 13829558921565935475 574716 61 17530686523911487789 7970288 3 18337951311263421059 > 515.21 13.32 3.49 2.03 1.4 2.32 -0.02 11.89 0.77 -2.87 0.03 1.57 -0.53 -1.3 > 1089.411 > 289.5 > 2 5 10 $$$$