70160927 -OEChem-04232411063D 53 56 0 1 0 0 0 0 0999 V2000 5.0285 1.5804 0.9428 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.7564 -0.6136 0.9251 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.6314 0.0503 -0.4266 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7692 -0.6003 -0.4099 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.1009 0.6697 0.8207 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0763 1.0561 -1.3431 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1761 1.7217 0.5436 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1181 2.1207 -1.6911 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6785 2.7790 -0.4355 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6387 -0.9853 -0.1414 C 0 0 2 0 0 0 0 0 0 0 0 0 -5.3909 -2.2518 0.3019 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3654 -2.7457 -0.7611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4058 -0.6135 0.7039 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7602 -1.7918 0.3292 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6750 0.5651 0.8539 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3835 -1.7915 0.1045 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2984 0.5653 0.6293 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3475 -0.6130 0.2547 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7831 -0.6130 0.0222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6494 0.3175 0.4882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1064 0.3079 0.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4597 0.8793 0.2846 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1205 -0.2864 -0.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7870 1.3284 0.3756 C 0 0 0 0 0 0 0 0 0 0 0 0 7.1480 -1.0268 -1.0328 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7846 0.5771 -0.2507 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4715 -0.5855 -0.9462 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2836 1.1606 1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5424 -0.0729 1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7604 0.5763 -2.2776 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1921 1.5400 -0.9090 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0694 1.2342 0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4770 2.2008 1.4822 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6678 2.8820 -2.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9369 1.6613 -2.2594 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8961 3.3813 0.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4942 3.4607 -0.6999 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0772 -1.2349 -1.0529 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6597 -3.0455 0.4992 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9110 -2.1121 1.2562 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1982 -2.0507 -0.9054 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7904 -3.7079 -0.4570 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8611 -2.8906 -1.7219 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3124 -2.7198 0.2154 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1748 1.4866 1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1031 -2.7203 -0.1839 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2219 1.5124 0.7359 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1689 -1.4444 -0.5643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2833 1.1371 1.1008 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0389 2.2351 0.9169 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9146 -1.9366 -1.5787 H 0 0 0 0 0 0 0 0 0 0 0 0 9.8186 0.9071 -0.1924 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2608 -1.1569 -1.4270 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 5 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 4 21 2 0 0 0 0 4 23 1 0 0 0 0 5 7 1 0 0 0 0 5 28 1 0 0 0 0 5 29 1 0 0 0 0 6 8 1 0 0 0 0 6 30 1 0 0 0 0 6 31 1 0 0 0 0 7 9 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 9 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 11 39 1 0 0 0 0 11 40 1 0 0 0 0 12 41 1 0 0 0 0 12 42 1 0 0 0 0 12 43 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 44 1 0 0 0 0 15 17 2 0 0 0 0 15 45 1 0 0 0 0 16 18 2 0 0 0 0 16 46 1 0 0 0 0 17 18 1 0 0 0 0 17 47 1 0 0 0 0 18 19 1 0 0 0 0 19 20 2 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 22 23 1 0 0 0 0 22 24 2 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 50 1 0 0 0 0 25 27 1 0 0 0 0 25 51 1 0 0 0 0 26 27 2 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 M END > 70160927 > 0.8 > 1 89 16 61 15 37 88 36 35 107 70 77 52 54 90 106 67 66 26 46 87 91 98 103 101 97 96 59 4 105 73 2 48 79 74 93 56 109 72 39 38 83 75 65 63 60 6 55 41 51 3 29 57 110 58 33 50 78 8 100 32 47 43 9 30 40 49 64 12 45 22 94 23 19 34 69 44 80 104 84 99 86 68 81 82 53 14 108 76 17 31 20 13 10 5 95 24 102 42 92 62 21 85 27 11 7 18 71 25 28 > 32 1 -0.08 10 0.55 13 0.08 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 0.03 19 -0.18 2 -0.36 20 -0.11 21 0.33 22 0.04 23 0.23 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.81 4 -0.57 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.27 50 0.15 51 0.15 52 0.15 53 0.15 6 0.27 > 7.2 > 8 1 12 hydrophobe 1 2 acceptor 1 3 cation 1 4 acceptor 5 1 4 21 22 23 rings 6 13 14 15 16 17 18 rings 6 22 23 24 25 26 27 rings 6 3 5 6 7 8 9 rings > 27 > 0 > 1 > 1 > 0 > 0 > 1 > 1 > 042E921F00000001 > 63.474 > 40.668 > 10 15 17749108855882872177 10165383 225 18411419468068137089 10299344 5 13840268104690548192 10669705 176 18340208497028684348 10763959 59 18409166636513104992 11135926 11 17560808710465464623 11181472 205 18114748119205705716 11315181 36 17775011201679597067 11456790 92 12973877140339715756 12082328 90 18410853278707249791 12089408 11 17894911850526722930 12091667 2 18040436611844963947 125118 31 18186805812038697644 12838862 33 17775557638570474138 13885169 127 18411420622042644058 13914758 101 18260829298079426586 14251764 18 13551478068187491920 14294032 229 17677047911438768276 14400156 413 17846210103998890960 14849402 71 14490774376112286014 14856354 85 16732988660733840947 15183329 4 18343864389906529585 15419008 91 18200577190507221600 15461852 350 18341336677510446486 15604295 49 18261671593213306036 1577012 14 18114175324438169226 17093844 174 18409731777078611083 1754908 1 9223231828465102220 21095123 145 16081382864092226297 21756936 100 17240484694211429705 21792961 116 18060421314017407227 21927370 108 17677059066291112107 23081809 10 17530953687830471107 23559900 14 17988356082973473240 23576562 1 18198047265727792221 3633792 109 18059581248325911530 4093350 32 17313380085865747354 44280117 145 18340487897678921559 5758199 1 17095242514510498570 58083652 198 15267338543726124955 59567204 34 18334012770502712877 5969126 39 16271929276910336577 6201320 215 17604416389521520708 9953998 17 8790890701097175335 > 543.67 28.92 2.37 1.1 30.16 0.11 0.24 -8 6.68 -5.71 0.38 -0.74 -0.29 1.84 > 1149.355 > 305.6 > 2 5 10 $$$$