57379125 -OEChem-05092403433D 60 64 0 0 0 0 0 0 0999 V2000 -6.4858 1.5715 -1.1055 O 0 0 0 0 0 0 0 0 0 0 0 0 3.3409 -2.5919 -1.9576 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1972 -0.3633 0.1365 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8154 0.9620 -0.0072 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4640 1.5239 0.2542 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8593 2.9296 0.0952 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1994 -0.4371 0.1421 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5771 -0.7632 0.1297 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5501 -0.2155 1.1323 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.1321 -1.6551 1.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7297 0.7977 -0.4915 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3081 1.0831 -0.3815 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5843 0.6118 0.7138 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6677 1.8263 -1.3732 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5798 1.6267 -0.1742 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1690 1.9077 -0.0672 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0104 1.6257 0.0877 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9002 1.7554 0.4684 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2201 0.8835 0.8173 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3037 2.0980 -1.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6983 0.8107 0.3296 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2522 0.8800 0.1632 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7888 -0.4178 -0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4994 3.1121 -0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9647 -1.0799 0.0519 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8742 2.5293 1.7876 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0165 2.7161 -0.7163 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9750 -2.5598 0.0197 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6591 -3.2529 -0.9789 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2862 -3.2613 1.0091 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6542 -4.6477 -0.9881 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2813 -4.6561 0.9998 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9653 -5.3494 0.0013 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9497 -0.9346 -0.8754 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5548 0.0035 0.7924 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1798 0.4530 1.8999 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4828 -1.9513 2.0159 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8565 -2.4053 0.9089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5466 -1.0047 0.5804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0503 0.0568 1.5228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2131 2.1976 -2.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8025 1.1296 0.4746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6769 0.5196 1.6864 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8205 2.6758 -2.0540 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8295 0.2012 -0.5732 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6858 0.1235 1.1847 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4813 2.5389 0.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1705 -0.9130 -0.1183 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0738 4.1056 -0.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0271 3.2207 1.8401 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7908 3.1173 1.9059 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8068 1.8436 2.6388 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1958 3.4397 -0.7460 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9519 3.2831 -0.6568 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0219 2.1665 -1.6635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7515 -2.7414 1.8005 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1827 -5.2015 -1.7595 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7462 -5.2026 1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9617 -6.4355 -0.0056 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7494 -3.2410 -2.5557 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 2 0 0 0 0 2 29 1 0 0 0 0 2 60 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 3 39 1 0 0 0 0 4 16 1 0 0 0 0 4 17 1 0 0 0 0 4 23 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 5 47 1 0 0 0 0 6 17 2 0 0 0 0 6 24 1 0 0 0 0 7 22 2 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 12 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 19 1 0 0 0 0 13 40 1 0 0 0 0 14 20 2 0 0 0 0 14 41 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 24 2 0 0 0 0 17 22 1 0 0 0 0 18 21 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 42 1 0 0 0 0 19 43 1 0 0 0 0 20 44 1 0 0 0 0 21 45 1 0 0 0 0 21 46 1 0 0 0 0 23 25 2 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 25 28 1 0 0 0 0 26 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 27 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 28 29 1 0 0 0 0 28 30 2 0 0 0 0 29 31 2 0 0 0 0 30 32 1 0 0 0 0 30 56 1 0 0 0 0 31 33 1 0 0 0 0 31 57 1 0 0 0 0 32 33 2 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 M END > 57379125 > 1 > 1 25 34 37 8 11 43 36 26 27 35 44 30 13 40 23 28 41 32 18 7 31 9 14 15 22 6 10 45 17 46 21 19 33 38 39 3 12 20 2 16 29 24 4 42 5 > 48 1 -0.57 10 -0.2 11 0.54 12 0.09 13 -0.15 14 -0.15 15 0.05 16 -0.2 17 0.1 19 -0.15 2 -0.53 20 -0.15 21 0.37 22 0.58 23 -0.18 24 0.08 25 0.14 28 0.03 29 0.08 3 -0.58 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.1 35 0.1 36 0.1 37 0.1 38 0.1 39 0.37 4 0.33 40 0.15 41 0.15 43 0.15 44 0.15 47 0.4 48 0.15 49 0.15 5 -0.82 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.57 60 0.45 7 -0.62 8 0.05 9 -0.2 > 8.6 > 11 1 1 acceptor 1 2 donor 1 3 donor 1 5 donor 3 18 26 27 hydrophobe 3 4 6 17 cation 3 5 7 22 cation 5 4 6 16 17 24 rings 6 12 13 14 15 19 20 rings 6 28 29 30 31 32 33 rings 6 4 7 17 22 23 25 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 036B893500000001 > 92.3933 > 55.974 > 10050765 1 18123187905540639393 10074138 170 18050820481810413026 10169797 241 18116164272143174043 102385 1 17907293252914355440 10258939 38 17822561720843351248 11135926 11 18339348743323161877 11421498 54 17846500292667094664 117089 54 17552365367497957135 11719270 70 18409443696321152384 11828422 8 12470366819053332382 11963148 33 18261663840026911003 11991303 11 18261393421102316910 12107183 9 17910687471479660801 12202916 173 17967812799235654139 13692114 37 18196929092334862618 13911987 19 18336560399300769476 14068700 686 18335133138502325444 14118638 360 18130505246034332073 15347590 135 18202559588048658504 17492 89 18194962942427723491 17909252 39 18123471583466106562 18365409 1 18197496448924976998 18608769 82 18334857273026384697 19315958 150 18410017616269751329 20028762 73 18270959179846658742 21197605 99 18409166614647963090 21344244 181 18130798854435631126 21521721 280 18129939091718888136 21703447 108 18121209879826478120 22149856 69 18340776953051571489 22224240 67 18341611563833459632 22956985 138 17973714784876477306 23516275 137 17130733667270947782 23559900 14 17760634872624933256 23569917 315 18410015408414403258 24771750 20 17825682302357579205 25222932 49 18342452647664053751 3178227 256 18341049713196766481 4073 2 18334858282486487713 4461854 278 18264496250778406691 4874694 18 18334564743183564845 58902169 19 11819277793498958761 5912855 24 18127698127960160065 6376802 90 17752190696486388085 6669772 16 18411417297822775454 6673363 416 17405712477327843118 7970288 3 17906452122181883055 9831232 110 18260272941544409023 > 642.48 19.86 5.97 1.22 30.07 10.21 -0.07 -8.66 5.02 -9.17 -0.48 -0.06 0.18 3.03 > 1403.593 > 350.1 > 2 5 10 $$$$