5389640 -OEChem-03292410013D 49 51 0 1 0 0 0 0 0999 V2000 5.2459 -0.7481 -0.0019 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.1149 1.3841 1.2039 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5335 -2.1027 -0.6495 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8301 -2.9036 0.4968 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5687 0.1840 -0.2759 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0237 -0.7336 0.8395 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6625 -2.4517 -0.0617 N 0 0 0 0 0 0 0 0 0 0 0 0 4.9115 0.3502 -0.8672 C 0 0 2 0 0 0 0 0 0 0 0 0 6.1529 1.2221 -0.9430 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2500 0.1915 -0.8510 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6938 1.0767 -0.3298 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6730 -0.7914 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3352 0.5585 0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2928 -0.2811 0.2654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1986 1.9939 0.6436 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9943 0.2241 0.8127 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4762 -1.6760 -0.1954 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3100 -0.2816 1.3606 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5485 2.1677 2.1159 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9135 -2.0801 0.4327 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1914 0.2717 0.2785 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1326 1.6255 -0.0310 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0573 -0.5753 -0.4034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9513 2.1397 -1.0365 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8760 -0.0610 -1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8229 1.2965 -1.7254 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6950 -0.0792 -1.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1958 1.8220 -1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2131 1.9002 -0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3840 -0.2967 -1.8236 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2140 0.6007 -0.5378 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9284 1.4538 0.6705 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4920 1.9211 -0.9986 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0296 -1.8124 -0.0170 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9097 -0.4980 1.1738 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7075 -0.7730 -0.5760 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2904 2.5136 0.3311 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9084 2.6262 0.0971 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1557 0.4756 2.1397 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8183 -1.1162 1.8602 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5520 1.8022 2.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8472 1.6400 2.7697 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5138 3.2292 2.3830 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5770 -3.4193 -0.3614 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4683 2.2986 0.5021 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1159 -1.6328 -0.1641 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9120 3.1971 -1.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5560 -0.7171 -1.9443 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4610 1.6970 -2.5076 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 16 2 0 0 0 0 3 17 2 0 0 0 0 4 20 2 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 36 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 6 20 1 0 0 0 0 7 17 1 0 0 0 0 7 20 1 0 0 0 0 7 44 1 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 27 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 12 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 13 15 1 0 0 0 0 14 16 1 0 0 0 0 14 17 1 0 0 0 0 15 19 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 18 21 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 19 43 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 23 46 1 0 0 0 0 24 26 2 0 0 0 0 24 47 1 0 0 0 0 25 26 1 0 0 0 0 25 48 1 0 0 0 0 26 49 1 0 0 0 0 M END > 5389640 > 0.8 > 1 68 85 43 73 80 53 33 77 83 38 69 93 58 66 88 62 91 81 57 92 35 31 84 61 28 49 50 90 76 70 86 40 82 11 63 87 89 78 54 22 56 15 74 12 71 46 51 32 64 44 37 21 60 42 17 75 52 67 72 19 18 55 36 20 41 24 34 48 45 25 14 39 79 27 16 23 29 26 65 47 8 30 59 13 6 7 2 5 10 9 3 4 > 30 1 -0.56 11 0.37 12 0.28 13 -0.04 14 0.03 15 0.14 16 0.62 17 0.62 18 0.44 2 -0.57 20 0.69 21 -0.14 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 36 0.4 4 -0.57 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.87 6 -0.42 7 -0.49 8 0.28 > 7.4 > 11 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 7 donor 5 1 8 9 10 12 rings 6 21 22 23 24 25 26 rings 6 6 7 14 16 17 20 rings > 26 > 0 > 1 > 1 > 0 > 0 > 1 > 8 > 00523D4800000001 > 74.5389 > 55.821 > 10165383 225 18335987485307473041 105312 117 18260269642339859639 10670039 82 18113611262537000981 10835480 77 18339360881418425500 10906281 52 18200043832487585643 10930396 42 17773005663376246122 12011746 2 18343019986720304568 12166972 35 13542462077578055026 12236239 1 18114187462790908490 12403259 415 18340201990380201561 12838862 33 18341320155578126520 13540713 4 18055909050749670849 13862211 1 18060140929650763466 14251752 14 18259701203417973740 14347329 18 18187074023523531681 14931854 50 18271517599316562197 15099037 51 18342744030760712528 15183329 4 18187080633483013724 16994733 274 17313386803263793068 17780758 139 8862942788881320679 18608769 82 18335145332488958827 20511986 3 18337106874064688644 21279426 13 18411426094332483606 21521239 73 17488728086643674773 21859007 373 18261937597322001788 22393880 68 18272639178396159669 23198884 109 18187081767385924789 23402539 116 17417821616560282184 23559900 14 18200027481473516304 2838139 119 17967531264061173541 3004659 81 18335426777469041310 3009799 131 18131066026443329600 335352 9 18342464767444213405 4015057 19 17561083665175164984 484989 97 18199183082972836967 559249 180 18335422387522432618 59755656 215 18339928121890772926 59755656 520 18187358848632645383 6328613 192 18113621200922148412 633830 44 16226614121042795044 7226269 152 18342464733533030664 > 496.65 16.5 2.45 1.36 15.6 0.84 -0.19 -3.79 8.48 -1.49 -0.31 -0.81 -0.67 1.03 > 1057.781 > 273.9 > 2 5 10 $$$$