18609810 -OEChem-04102416533D 46 48 0 1 0 0 0 0 0999 V2000 1.5522 1.2344 2.3989 S 0 0 0 0 0 0 0 0 0 0 0 0 1.5163 2.1937 -2.1532 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1900 2.0578 1.6688 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0923 -0.5312 -2.3292 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9449 0.4971 -1.4686 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7195 -3.9966 -0.2337 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8582 0.8920 -0.2156 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1874 1.8258 -0.4091 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6457 2.3373 0.4349 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8136 0.8649 0.7925 C 0 0 2 0 0 0 0 0 0 0 0 0 0.1851 2.0551 0.0361 C 0 0 1 0 0 0 0 0 0 0 0 0 1.2598 1.7695 -1.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0037 0.1638 -0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6507 -0.2243 2.3501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3914 -0.4106 1.0270 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2804 1.8467 0.4604 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8114 0.0773 -1.3668 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6038 1.5577 -0.2396 C 0 0 1 0 0 0 0 0 0 0 0 0 4.5618 -1.2553 1.1759 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9024 0.0729 -0.2385 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9235 -2.1566 0.2653 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0628 -0.6078 -1.4454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0166 -0.6141 0.9701 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1248 -3.0306 0.4157 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3376 -1.9752 -1.4438 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2914 -1.9815 0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4520 -2.6621 -0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2281 -0.0626 0.7613 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3078 3.0466 0.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3690 1.6319 -1.3912 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3606 -0.0913 3.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0554 -1.1192 2.5648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5403 1.9244 -1.2719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1562 -1.1213 2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3272 -2.3466 -0.6218 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5324 2.2113 -0.0528 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4272 3.3308 0.3634 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5927 -0.6119 -3.1690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9760 -0.0862 -2.3948 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8996 -0.1028 1.9217 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8056 -2.8741 -0.4267 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8223 -4.0823 0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6754 -2.8289 1.3401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4612 -2.5001 -2.3871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3789 -2.5050 1.9201 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7639 -4.3081 0.6866 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 > 18609810 > 0.8 > 1 12 47 2 57 20 23 55 61 77 79 21 15 72 27 32 80 58 8 44 59 16 42 83 14 65 73 19 74 22 51 46 24 70 76 54 71 5 41 56 13 69 66 40 37 52 38 62 34 6 67 78 33 17 63 4 75 50 10 29 68 48 60 84 31 49 39 53 25 82 28 45 11 3 64 30 81 18 43 35 26 36 9 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 > 1 > 2 > 1 > 0 > 0 > 1 > 4 > 011BF69200000001 > 75.2592 > 66.285 > 10042902 136 18336260163653084810 10498660 4 11675141675910253847 10622 236 18334285492119770451 10928967 22 18126855017379639215 11370993 144 16415491419575066289 11621639 183 16628550281996487288 11796584 16 18271251521269820316 12422481 6 17846207796931260198 12616971 3 17676491592497567688 12633257 1 15266791030364848781 13009979 54 18409736135827279817 13583140 156 16558458734438562181 14251751 18 18343861096046856850 14480069 147 17822583793107164011 14739800 52 9438534871069722430 14848178 5 18409718578006072867 14848178 96 10737549610412881947 14950920 106 16629954546907284667 15163728 17 10665231414976270952 15484559 13 12912752749765931620 15510800 12 17989208118480684943 15537594 2 18260561034316642913 17492 89 18338512066546030699 17909252 39 18119255201186364842 20626108 58 18335697256448817924 22393880 68 17313093142525242845 23559900 14 18342726443060286881 2838139 119 10809644605596060738 3459 110 16127797690870389567 44062 13 18334572435047992293 46194498 28 14852470872315561871 463206 1 18262518087330432051 508706 21 18273219694745132335 5104073 3 17988643008116210337 559249 180 18337668599736458005 57307002 182 13829558921565935467 574716 61 17530686523911487789 7970288 3 18337951311268695819 > 515.21 13.31 3.49 2.03 1.39 2.33 -0.02 11.87 0.78 -2.87 0.03 1.57 -0.53 -1.3 > 1089.448 > 289.5 > 2 5 10 $$$$