51880678 -OEChem-04192421093D 54 55 0 1 0 0 0 0 0999 V2000 -0.1282 -3.2916 1.2551 S 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 -1.6033 0.5903 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1411 1.7818 -1.0348 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3868 0.4421 -0.0923 O 0 0 0 0 0 0 0 0 0 0 0 0 3.7278 0.0317 -0.6440 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6887 -1.6473 -0.5646 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5876 2.4270 -0.0987 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4577 1.1620 -0.1196 C 0 0 2 0 0 0 0 0 0 0 0 0 2.2809 2.2299 0.6798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4131 3.4902 0.6298 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1062 3.3585 1.4147 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7210 1.3867 -0.9444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9754 -1.2720 -0.2379 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7915 4.5814 1.3099 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0629 -2.2571 -0.9429 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7506 -2.4667 -0.2347 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3539 -1.9912 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4999 -3.4185 0.7314 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6509 -1.3603 0.0920 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7770 -0.0791 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7779 -2.0323 0.5652 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0304 0.5301 -0.5086 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1574 -0.1419 -0.0355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0310 -1.4232 0.5015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3790 1.8760 -2.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4866 -0.3128 0.4126 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3443 2.7197 -1.1286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1559 3.2551 0.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7574 0.9270 0.9093 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7061 1.3938 0.2654 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5101 1.9803 1.7227 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9825 4.3407 1.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1797 3.7239 -0.4165 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4482 2.4847 1.0531 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3348 3.1737 2.4711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3002 2.2284 -0.5507 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3636 0.4996 -0.9285 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4792 1.5984 -1.9920 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0490 0.2023 -1.3806 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0748 4.7690 0.2693 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7070 4.4321 1.8906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2842 5.4719 1.6942 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5989 -3.2107 -1.0241 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8760 -1.9235 -1.9709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1709 -4.1590 1.1434 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9077 0.4609 -0.8141 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7523 -3.0399 0.9691 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8629 -2.0060 0.8818 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5510 1.4296 -2.9977 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3204 1.3847 -2.7034 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4499 2.9344 -2.7030 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6482 -1.2277 -0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3817 -0.5115 1.4847 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3834 0.3034 0.2901 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 18 1 0 0 0 0 2 13 2 0 0 0 0 3 22 1 0 0 0 0 3 25 1 0 0 0 0 4 23 1 0 0 0 0 4 26 1 0 0 0 0 5 8 1 0 0 0 0 5 13 1 0 0 0 0 5 39 1 0 0 0 0 6 16 1 0 0 0 0 6 17 2 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 12 1 0 0 0 0 8 29 1 0 0 0 0 9 10 1 0 0 0 0 9 30 1 0 0 0 0 9 31 1 0 0 0 0 10 11 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 16 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 18 2 0 0 0 0 17 19 1 0 0 0 0 18 45 1 0 0 0 0 19 20 2 0 0 0 0 19 21 1 0 0 0 0 20 22 1 0 0 0 0 20 46 1 0 0 0 0 21 24 2 0 0 0 0 21 47 1 0 0 0 0 22 23 2 0 0 0 0 23 24 1 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 25 50 1 0 0 0 0 25 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 26 54 1 0 0 0 0 M END > 51880678 > 1.2 > 1 22 108 43 83 80 91 82 34 65 114 89 75 104 7 33 55 23 2 17 102 32 99 63 21 57 73 15 110 11 46 58 61 41 70 107 62 6 16 53 40 90 76 105 69 103 4 92 81 50 54 100 10 45 88 38 18 94 97 79 87 35 48 25 64 52 98 86 36 93 71 39 37 95 19 13 26 68 115 96 44 60 59 14 111 74 42 20 112 84 77 30 29 113 9 109 78 5 28 101 8 85 49 31 56 66 24 67 3 51 72 47 106 27 12 > 25 1 -0.08 13 0.57 15 0.24 16 0.05 17 0.33 18 -0.11 19 0.05 2 -0.57 20 -0.15 21 -0.15 22 0.08 23 0.08 24 -0.15 25 0.28 26 0.28 3 -0.36 39 0.37 4 -0.36 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.73 6 -0.57 8 0.3 > 11 > 9 1 14 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 acceptor 4 7 9 10 11 hydrophobe 5 1 6 16 17 18 rings 6 19 20 21 22 23 24 rings > 26 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0317A2E600000001 > 61.4005 > 45.676 > 10190206 1 18195556816816083596 11578080 2 17314206901276991135 11595378 159 16660633051461976607 12100795 323 17330828535680468864 12769317 202 18409439280762300390 12788726 201 18271535230146840464 12925494 130 18264201410248845837 13402501 40 18337675325001005444 13560911 43 18114180813838805608 14251757 17 18335979787803042416 14681490 219 18343868796569764452 14931854 50 18412550890279659796 15238133 3 18262516031095780938 15351339 4 18338794520416777632 17093844 170 18342453803195106160 19930381 70 18269273637211322513 21315764 268 18114177510381460942 21344244 78 18047167697302799010 23227448 37 18269837669338805655 23558518 356 17907587930102634106 3014063 31 18341615893302873048 3298306 158 18338792424387944372 3524813 1 18333446534460674462 3680242 22 18335702672392042306 508706 21 18192425501207807726 5104073 3 17678744419467878539 552612 73 18115866296867332965 7808743 9 17970917893456273630 > 511.35 11.44 5.35 1.31 3.26 3.09 0.38 1.52 2.3 -2.61 -2.37 0.59 0.8 1.11 > 1034.443 > 302.2 > 2 5 10 $$$$