16193462 -OEChem-03282419333D 64 67 0 0 0 0 0 0 0999 V2000 -0.7933 0.5886 -3.1024 S 0 0 0 0 0 0 0 0 0 0 0 0 2.8871 -2.2679 2.2233 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2203 1.5698 -0.1126 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9667 -2.4167 0.9236 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8059 -1.7655 0.4067 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6149 1.3606 -0.9200 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5433 1.0612 -1.8584 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4162 2.0874 -0.9656 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1279 -1.7721 1.9308 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3022 -2.8154 -0.3192 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9858 -0.9405 1.2982 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2091 -2.9793 -0.1565 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3245 -2.6098 1.1805 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1192 -3.2882 0.0917 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5615 -2.8100 0.1105 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1282 -1.4214 0.1362 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6921 -1.3106 -0.1771 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0995 -0.9560 -1.5451 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5167 -0.0817 0.1476 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0639 -2.4165 -0.1463 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2701 0.5204 -1.8938 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8408 0.2627 -0.1235 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3881 -2.0721 -0.4173 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7765 -0.7325 -0.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2905 1.6022 -0.9307 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6981 2.4829 0.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3219 2.6968 0.0521 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4438 3.0890 1.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3195 3.5077 0.9894 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1829 1.2788 -1.9116 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2131 2.5359 0.1838 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8044 3.9015 2.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4268 4.1106 2.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7412 -1.1422 2.5840 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2954 -2.5719 2.5508 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5267 -2.0424 -1.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7150 -3.7638 -0.6758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5450 -0.1183 0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5911 -0.5148 2.1077 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6278 -3.2041 -1.1450 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4240 -3.8275 0.5051 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6993 -3.1495 -0.9039 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0924 -4.3648 0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1316 -3.3731 -0.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0284 -3.0282 1.0788 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7562 -1.0451 -0.1631 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2148 -0.7244 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5866 -1.5583 -2.3216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0325 -1.1939 -1.5775 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7609 0.6668 0.3518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3381 0.7679 -1.9079 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8969 0.7207 -2.9051 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7993 -3.4702 -0.1473 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1178 -2.8470 -0.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2211 1.7486 -0.2053 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8097 -0.4703 -0.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5161 2.9548 1.2210 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4157 2.2490 -1.0124 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3912 3.6768 0.9422 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3834 4.3731 2.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7849 2.3892 1.1810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4559 2.5675 -0.6032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7010 3.5162 0.1916 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0636 4.7434 2.7339 H 0 0 0 0 0 0 0 0 0 0 0 0 1 30 2 0 0 0 0 2 13 2 0 0 0 0 3 22 1 0 0 0 0 3 31 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 6 21 1 0 0 0 0 6 25 1 0 0 0 0 6 55 1 0 0 0 0 7 25 2 0 0 0 0 7 30 1 0 0 0 0 8 27 1 0 0 0 0 8 30 1 0 0 0 0 8 58 1 0 0 0 0 9 11 1 0 0 0 0 9 34 1 0 0 0 0 9 35 1 0 0 0 0 10 12 1 0 0 0 0 10 36 1 0 0 0 0 10 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 40 1 0 0 0 0 12 41 1 0 0 0 0 13 14 1 0 0 0 0 14 15 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 21 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 22 1 0 0 0 0 19 50 1 0 0 0 0 20 23 2 0 0 0 0 20 53 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 24 2 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 24 56 1 0 0 0 0 25 26 1 0 0 0 0 26 27 1 0 0 0 0 26 28 2 0 0 0 0 27 29 2 0 0 0 0 28 32 1 0 0 0 0 28 57 1 0 0 0 0 29 33 1 0 0 0 0 29 59 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 33 2 0 0 0 0 32 60 1 0 0 0 0 33 64 1 0 0 0 0 M END > 16193462 > 1.6 > 3 11 54 67 12 49 46 47 41 20 2 25 4 15 45 55 16 1 42 32 22 66 14 40 37 65 27 9 44 61 6 48 57 18 43 50 60 35 28 24 62 59 36 30 8 34 51 58 5 29 38 64 56 52 7 23 68 19 13 33 63 17 26 53 31 39 10 21 > 40 1 -0.38 10 0.3 11 0.37 12 0.37 13 0.57 14 0.06 16 0.1 19 -0.15 2 -0.57 20 -0.15 21 0.37 22 0.08 23 -0.15 24 -0.15 25 0.41 26 0.09 27 0.12 28 -0.15 29 -0.15 3 -0.36 30 0.65 31 0.28 32 -0.15 33 -0.15 4 -0.66 5 -0.84 50 0.15 53 0.15 54 0.15 55 0.4 56 0.15 57 0.15 58 0.37 59 0.15 6 -0.82 60 0.15 64 0.15 7 -0.66 8 -0.55 9 0.3 > 11.2 > 12 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 1 6 donor 1 8 donor 3 6 7 25 cation 4 14 15 17 18 hydrophobe 6 16 19 20 22 23 24 rings 6 26 27 28 29 32 33 rings 6 4 5 9 10 11 12 rings 6 7 8 25 26 27 30 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 00F717B600000003 > 100.0004 > 60.922 > 10675989 125 18262247715329848284 1100329 8 18122907530122659217 11582403 64 17055265572862549497 12156800 1 16986889925670384224 12422481 6 17679828696102811592 12788726 201 18198640843103290620 13383668 262 16082497872231461091 13583140 156 17626959912316002085 13615921 28 18270104705231306165 14068700 675 18336831888635992814 14955137 171 18194983863356107675 150020 26 17899157162524640051 15297060 5 17265530249566809049 15351339 4 18408601452743563025 17138139 8 18337404759642127420 18336668 15 18115872906135419205 20737093 15 17397242955985065829 23559900 14 18050293870663452181 45266715 3 17979611736012542543 463206 1 18267031565577950593 469060 322 16374690599978072422 513532 50 18130785715603086394 5265222 85 17684097151141160996 550186 83 16226593208451152356 5776283 40 17760666045540441788 6669772 16 17912078666271239689 > 646.33 10.05 5.64 2.13 9.65 2.83 0.7 -4.89 1.97 -2.99 -3.23 -1.55 0.89 -0.16 > 1360.333 > 365 > 2 5 10 $$$$