16551195 -OEChem-04242408543D 46 48 0 1 0 0 0 0 0999 V2000 -1.1559 -1.3099 -0.9001 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4778 -0.7884 -1.3773 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4235 -1.1871 -2.5107 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6334 0.0225 0.9654 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9502 -0.6280 0.5701 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.7183 -1.9236 0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6395 0.5859 -0.0348 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3245 -3.0846 1.1543 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4877 -0.6855 0.1036 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0301 -4.3715 0.7556 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7477 0.1908 0.8653 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6246 1.8056 0.6418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2858 0.4795 -1.2664 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5398 0.5394 0.6723 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8269 -0.1926 -0.2784 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4451 -0.3743 -0.1972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4334 0.9273 1.8298 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8189 1.1007 1.7349 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9929 0.6798 0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2563 2.9187 0.0873 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9175 1.5927 -1.8210 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9027 2.8123 -1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5854 0.1023 -0.5471 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7880 1.4606 1.5129 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8472 -0.6727 -1.5586 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9709 -0.5167 1.6631 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5409 -2.2310 -0.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7992 -1.7625 0.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2417 -3.2481 1.1146 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5781 -2.8391 2.1920 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0637 0.4768 1.7678 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1173 -4.2560 0.8104 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7660 -4.6642 -0.2656 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7407 -5.1857 1.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1255 1.9032 1.6021 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3011 -0.4449 -1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9876 -0.9549 -0.9855 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9025 1.3757 2.6663 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3136 1.6822 2.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2446 3.8684 0.6141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4165 1.5117 -2.7823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3933 3.6794 -1.5766 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6572 0.1855 -0.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6984 1.0161 2.5099 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4470 2.5006 1.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8549 1.4809 1.2634 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 15 1 0 0 0 0 2 25 1 0 0 0 0 3 25 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 31 1 0 0 0 0 5 6 1 0 0 0 0 5 7 1 0 0 0 0 5 9 1 0 0 0 0 5 26 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 12 2 0 0 0 0 7 13 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 20 1 0 0 0 0 12 35 1 0 0 0 0 13 21 2 0 0 0 0 13 36 1 0 0 0 0 14 15 2 0 0 0 0 14 18 1 0 0 0 0 14 19 1 0 0 0 0 15 16 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 19 23 2 0 0 0 0 19 24 1 0 0 0 0 20 22 2 0 0 0 0 20 40 1 0 0 0 0 21 22 1 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 44 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 M END > 16551195 > 0.8 > 1 60 49 9 59 42 63 15 62 67 12 14 11 54 32 65 53 18 40 45 10 57 55 20 27 26 5 36 43 58 17 13 22 21 61 47 30 23 33 41 48 52 4 25 68 6 28 29 64 44 56 51 8 34 39 7 31 50 66 38 37 46 2 3 19 16 35 24 > 32 1 -0.57 11 0.12 12 -0.15 13 -0.15 14 0.03 15 0.08 16 -0.15 17 -0.15 18 -0.15 19 -0.17 2 -0.23 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 0.14 25 0.71 3 -0.57 31 0.37 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.15 43 0.15 5 0.2 7 -0.14 9 0.57 > 6 > 7 1 1 acceptor 1 10 hydrophobe 1 3 acceptor 1 4 donor 6 11 14 15 16 17 18 rings 6 2 14 15 19 23 25 rings 6 7 12 13 20 21 22 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 00FC8D1B00000001 > 74.896 > 35.547 > 10429389 16 17915186711029449492 105312 117 18334571301013089581 11056379 131 18261396701962062731 11135926 11 16916792941960301336 11545043 162 18412268362919773586 11796584 16 18336828598638835722 12236239 1 16877656855407035728 12342043 65 18057056910745923515 12616971 3 15791446015950799280 13583140 156 18201997767671498511 13690498 29 18266192792682614895 14068700 675 17679017351760216959 14341114 328 16009038241400439677 14573314 32 18201999911013186052 15163728 17 17754445769397241205 15183329 4 18129658591366969548 15463212 79 17895186676361446243 17349148 13 13830126208797937676 17844677 252 18261395610760378952 200 152 15697995228112916249 20645477 70 17275387590764381646 21033648 29 18060126661273820297 21033650 10 18114195132958869362 21065201 7 18410572911531265226 21756936 100 16515983513519787376 22061861 79 17632578223581838796 221357 26 17489295361724621721 22182313 1 18059293270193656402 22393880 68 18130780148945890215 22849339 104 18408040723974236719 23081809 10 17022900177537333346 23557571 272 18339635745949305233 23559900 14 18271529711055296874 314194 84 16559038181762034278 32027 91 18198912405554600854 4015057 19 17275379915283323136 46194498 28 18198345263269461048 508706 21 18412260640689725893 5104073 3 17703523138028735946 5283173 99 18271806783411539232 59755656 215 18411701006720699443 59755656 520 18270692961437510305 > 491.9 14.84 3.29 1.81 10.75 2.72 0.54 -3.59 4.03 -8.47 -0.58 1.9 -0.12 3.59 > 1054.443 > 270.3 > 2 5 10 $$$$