24898341 -OEChem-04232420263D 48 49 0 0 0 0 0 0 0999 V2000 -5.5456 -1.1413 0.1285 S 0 0 0 0 0 0 0 0 0 0 0 0 7.5962 -1.5489 0.3195 F 0 0 0 0 0 0 0 0 0 0 0 0 7.3755 -0.5721 -1.6043 F 0 0 0 0 0 0 0 0 0 0 0 0 7.7375 0.6166 0.1802 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.1114 -1.2106 1.4572 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0533 -2.3177 -0.5529 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8738 1.9702 -0.5803 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3178 0.0550 0.1159 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7364 0.7689 0.5649 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4320 0.0191 0.5993 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8554 1.6216 0.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4974 1.2031 -1.0888 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8943 1.6410 1.3625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2970 -0.0918 -0.9619 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6980 0.3443 1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7254 -0.3455 -0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1521 0.9883 -0.3360 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9206 -1.2569 -1.1667 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5690 1.0106 0.1239 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8242 -0.0990 0.3795 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5301 -1.1647 0.9377 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4912 0.8500 -0.3954 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9030 -1.2816 0.7210 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8642 0.7331 -0.6119 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5700 -0.3327 -0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0379 -0.4588 -0.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4617 2.6388 0.1189 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7363 1.0877 -1.8695 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1741 2.0026 -1.4182 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5883 2.4725 1.1826 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4098 1.8311 2.3276 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7912 -0.2883 -1.9193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6343 -0.9351 -0.7365 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0662 -0.4965 1.7479 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4755 0.4844 2.1994 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2286 -0.1759 -1.8926 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9140 -0.0858 1.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8849 1.4793 -0.9858 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3089 1.6768 -0.2247 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6137 0.8651 0.6496 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6416 -0.7858 -1.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6109 -2.2056 -1.6178 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4377 -1.4904 -0.2296 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0173 -0.7096 1.1747 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0222 -1.9110 1.5434 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0144 1.7013 -0.8600 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4355 -2.1187 1.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3766 1.4766 -1.2170 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 8 1 0 0 0 0 1 16 1 0 0 0 0 2 26 1 0 0 0 0 3 26 1 0 0 0 0 4 26 1 0 0 0 0 7 19 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 37 1 0 0 0 0 10 19 1 0 0 0 0 10 20 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 1 0 0 0 0 12 28 1 0 0 0 0 12 29 1 0 0 0 0 13 15 1 0 0 0 0 13 30 1 0 0 0 0 13 31 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 17 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 45 1 0 0 0 0 22 24 2 0 0 0 0 22 46 1 0 0 0 0 23 25 2 0 0 0 0 23 47 1 0 0 0 0 24 25 1 0 0 0 0 24 48 1 0 0 0 0 25 26 1 0 0 0 0 M END > 24898341 > 1 > 1 21 10 11 25 6 24 5 13 26 19 9 4 18 23 2 3 14 27 20 12 22 17 16 15 8 7 > 28 1 1.33 10 -0.55 11 0.3 14 0.36 15 0.36 16 0.11 19 0.69 2 -0.34 20 0.12 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 1.16 3 -0.34 37 0.37 4 -0.34 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.65 6 -0.65 7 -0.57 8 -0.85 9 -0.73 > 8.2 > 8 1 10 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 3 16 17 18 hydrophobe 6 20 21 22 23 24 25 rings 6 8 11 12 13 14 15 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 017BEB2500000001 > 46.0209 > 40.664 > 10 15 13470685962109970002 10299344 5 18411419505477630703 10369192 42 13334730229293483203 10391435 84 18336259154077340442 10429389 143 14490481915468918998 11089746 13 7925625588358427026 11315181 36 18342741823506530625 11524674 6 17132111364600008791 12166972 35 18113903775579642764 12236239 1 18341897393706599960 12516196 113 18408603656552740128 12592606 108 18340762733131967279 12760667 363 18272367586345009633 13288520 33 18413671310013811033 13668630 136 18413110550293140366 13673619 4 18202280312089953921 13885169 127 18341892961943948181 14123256 10 17675924296253143620 14251764 18 12823293498595922732 14251764 46 18060700589543275894 14556957 393 17095536053744714189 15142383 8 12895077293391445706 15183329 4 16588015810627661777 15419008 145 11455623045591131438 15690457 1 17917705829681022919 15716309 27 17418092118000857900 18335252 98 12396304734314774705 20281389 69 10159696897705300986 21033648 29 8718248102316665278 21150785 3 16877663465735984076 21267235 1 18342178872993803312 21298829 104 11097846385275117551 21756936 100 8142083157380676097 22224240 67 13542460968706456653 23035841 295 18272652346090772702 23389318 12 18411140272927665892 23522609 53 18123783990908579065 23559900 14 17168145689020420001 2838139 119 10737287948257672251 300161 21 11530483337522306312 3004659 81 18187640327824714577 3009799 131 14923944548253762868 4325135 7 18187364324567728366 5104073 3 15122967079325531382 5283156 175 18409448068238923116 5385378 56 10663831766981957084 559249 180 18343580742815732717 59682541 35 16702296884344237290 5969126 39 17968091997695678957 9953998 17 12751239229859487047 9962374 69 17202751721960754013 > 484.55 24.84 1.73 1.22 11.24 0.1 -0.09 10.52 5.11 -1.28 -0.05 -0.88 0.03 -0.88 > 988.534 > 282.6 > 2 5 10 $$$$