60193131 -OEChem-03292404063D 46 48 0 1 0 0 0 0 0999 V2000 -2.1795 -1.8692 0.0997 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.1874 2.5590 -1.4685 F 0 0 0 0 0 0 0 0 0 0 0 0 0.1720 -3.3581 -2.1179 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2388 -2.6549 1.3128 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5837 -2.4270 -1.1724 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6059 -1.2075 -0.0597 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.5190 2.1230 0.8253 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4492 -0.8446 0.4530 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6760 -1.9790 -0.2374 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0865 -0.4068 1.0124 C 0 0 1 0 0 0 0 0 0 0 0 0 2.2322 0.1815 -0.4165 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9835 -2.2727 -1.6859 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2497 0.9976 0.9085 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5715 0.4750 -0.1606 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1078 -0.3918 0.3655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5688 0.8121 -1.4691 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2476 1.3989 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2449 1.7360 -2.2661 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2892 -0.1693 0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2844 0.5179 -0.6770 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6648 -0.1337 1.6180 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5843 2.0293 -2.0102 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0178 1.6856 -0.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3983 1.0341 1.8280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8858 0.4618 1.9659 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5748 1.9438 0.7854 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6206 -0.2411 3.0608 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0540 -1.2614 1.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6682 -2.8959 0.3703 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1192 -0.8217 2.0083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0298 -2.5726 -1.8037 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7754 -1.4452 -2.3640 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5254 0.6233 -1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4106 -3.5439 -3.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2931 1.6392 -0.7788 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7282 2.2287 -3.0845 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3350 -1.2551 0.8793 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8539 0.3327 -1.6573 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5406 -0.8230 2.4478 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1107 2.7483 -2.6311 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8312 1.2358 2.8035 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8436 1.5464 2.0310 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1454 2.8533 0.9486 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1567 -0.0144 4.0255 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6200 -1.3276 2.9283 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6602 0.0991 3.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 6 1 0 0 0 0 1 15 1 0 0 0 0 2 23 1 0 0 0 0 3 12 1 0 0 0 0 3 34 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 7 13 3 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 11 1 0 0 0 0 8 28 1 0 0 0 0 9 12 1 0 0 0 0 9 29 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 11 14 1 0 0 0 0 11 16 2 0 0 0 0 12 31 1 0 0 0 0 12 32 1 0 0 0 0 14 17 2 0 0 0 0 14 19 1 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 18 1 0 0 0 0 16 33 1 0 0 0 0 17 22 1 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 18 36 1 0 0 0 0 19 25 2 0 0 0 0 19 37 1 0 0 0 0 20 23 2 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 22 40 1 0 0 0 0 23 26 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 27 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 M END > 60193131 > 0.8 > 1 20 41 25 24 44 14 40 36 13 43 47 42 38 48 5 29 35 16 34 37 7 10 49 27 2 4 31 6 17 11 39 33 50 21 28 12 23 26 46 30 3 9 32 45 19 15 18 22 8 > 38 1 1.45 10 0.49 11 -0.11 12 0.28 13 0.38 14 0.03 15 -0.01 16 -0.15 17 -0.15 18 -0.15 19 -0.18 2 -0.19 20 -0.15 21 -0.15 22 -0.15 23 0.19 24 -0.15 25 -0.29 26 -0.15 27 0.14 3 -0.68 33 0.15 34 0.4 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.65 6 -0.75 7 -0.56 8 0.11 9 0.31 > 5.8 > 9 1 27 hydrophobe 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 acceptor 4 6 8 9 10 rings 6 11 14 16 17 18 22 rings 6 15 20 21 23 24 26 rings > 27 > 3 > 0 > 1 > 0 > 0 > 1 > 1 > 0396796B00000001 > 59.8736 > 45.69 > 10062212 137 18261673774100883626 10764073 3 16662877038841056662 10928967 22 7853572391993139521 11370993 144 16081088181896115585 11552529 35 16880776320266553530 12107183 9 17604698968140730752 12403259 118 18186518787436453401 12403814 3 17968390038872465345 12422481 6 18189602874786970538 12633257 1 17749102296982553130 12788726 201 17832149694503460522 12892183 10 16878516755246792232 12969540 114 17561083618019915368 13583140 156 16588016905548728345 13726171 33 18051444990602705488 14294032 229 18342750641427524455 14713325 29 17975158700692678151 14739800 52 18050280672825225832 14950920 106 16805326604065952689 16752209 62 18199477738818680574 17349148 13 18335147470628220280 17818456 19 18334292037923930792 17980427 23 18336253631055248444 1813 80 12540699236396852058 20715895 44 17898284996986740765 23227448 37 18188226397803303333 23557571 272 17774175624366257222 23559900 14 17917725604095432540 23598288 3 18265898145389230418 5081480 168 17694813751510335493 5104073 3 17676493860193158921 7226269 152 18412820270633811112 9862522 239 18409160017714710005 9981440 41 18202557372062057779 > 524.65 10.38 2.94 2.41 2.1 0.99 -0.43 -5.09 -5.64 -1.79 1.76 2.57 0.14 -1.39 > 1106.943 > 295.5 > 2 5 10 $$$$