126566 -OEChem-12061804013D 76 80 0 1 0 0 0 0 0999 V2000 1.6778 -2.0152 0.5891 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4361 -1.5361 0.4891 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5092 0.1020 -1.2127 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5772 1.9077 0.9479 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8439 -3.6885 0.1208 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5403 1.3104 2.6149 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9333 -3.8386 -0.0712 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.9671 1.3984 -3.2156 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1240 0.9007 0.0473 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5701 -0.3161 -0.7861 C 0 0 1 0 0 0 0 0 0 0 0 0 2.5894 1.3939 -0.3387 C 0 0 1 0 0 0 0 0 0 0 0 0 3.5439 0.1554 -0.2119 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6405 -1.4632 -0.7326 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.7052 0.2194 0.5244 C 0 0 1 0 0 0 0 0 0 0 0 0 3.0634 -1.0106 -1.1011 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1022 2.0508 0.2097 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8124 -0.7825 -0.2259 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0747 0.4695 -0.3053 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3659 1.6562 0.0737 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3122 0.0362 -2.2750 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6390 2.0780 -1.7249 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0832 2.4398 0.6527 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2100 -0.1322 0.1681 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4624 0.0619 2.0488 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4189 1.6537 0.6126 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2803 -2.0276 -0.4447 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3421 2.5532 1.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5884 0.7953 -1.7153 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8849 -0.7444 0.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1723 0.6739 0.9682 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5766 -2.4934 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5665 -3.0319 0.7726 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7105 1.9253 0.6185 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6982 0.3352 2.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8364 -0.2877 -1.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0469 -3.0253 2.1921 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5422 2.2743 1.6571 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1097 0.0022 -2.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2442 0.5105 1.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4158 -0.1949 0.8254 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3553 -2.2621 -1.4297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0918 -0.7223 -2.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7676 -1.8405 -1.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2916 2.8725 -0.4871 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2355 2.4847 1.2099 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9542 2.3872 0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6647 1.8008 -0.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2338 0.9751 -2.3966 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2262 0.1178 -2.8627 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2793 -0.7431 -2.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6986 2.5684 -1.9887 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3994 2.8670 -1.7707 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8750 1.3849 -2.5339 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3785 3.1897 1.0015 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4009 0.0848 2.3090 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9348 0.8709 2.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8484 -0.8889 2.4326 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7077 -2.7722 -0.9848 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6206 3.3462 1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6847 0.8414 -1.7288 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2901 0.0360 -2.4442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2512 1.7710 -2.0701 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7915 -1.6157 -0.4394 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9557 -0.5164 0.2807 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5622 -1.0339 1.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5241 2.5170 -0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5897 -0.5106 2.8468 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9650 -1.3648 -1.3662 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6026 0.2349 -0.9458 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2187 -3.2681 2.8623 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4688 -2.0493 2.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8305 -3.7789 2.3123 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1707 3.1299 1.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1241 -0.2961 -3.2640 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3954 -0.5178 -3.6307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0684 1.6494 -2.9410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 1 0 0 0 0 1 32 1 0 0 0 0 2 23 1 0 0 0 0 2 31 1 0 0 0 0 3 23 1 0 0 0 0 3 35 1 0 0 0 0 4 25 2 0 0 0 0 5 31 2 0 0 0 0 6 34 1 0 0 0 0 6 37 1 0 0 0 0 7 32 2 0 0 0 0 8 38 1 0 0 0 0 8 76 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 16 1 0 0 0 0 9 39 1 0 0 0 0 10 13 1 0 0 0 0 10 17 1 0 0 0 0 10 20 1 0 0 0 0 11 12 1 0 0 0 0 11 21 1 0 0 0 0 11 22 1 0 0 0 0 12 15 1 0 0 0 0 12 18 1 0 0 0 0 12 40 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 14 17 1 0 0 0 0 14 19 1 0 0 0 0 14 23 1 0 0 0 0 14 24 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 19 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 26 2 0 0 0 0 18 25 1 0 0 0 0 18 28 1 0 0 0 0 18 29 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 21 53 1 0 0 0 0 22 27 2 0 0 0 0 22 54 1 0 0 0 0 23 30 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 24 57 1 0 0 0 0 25 27 1 0 0 0 0 26 31 1 0 0 0 0 26 58 1 0 0 0 0 27 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 28 62 1 0 0 0 0 29 63 1 0 0 0 0 29 64 1 0 0 0 0 29 65 1 0 0 0 0 30 33 1 0 0 0 0 30 34 2 0 0 0 0 32 36 1 0 0 0 0 33 37 2 0 0 0 0 33 66 1 0 0 0 0 34 67 1 0 0 0 0 35 38 1 0 0 0 0 35 68 1 0 0 0 0 35 69 1 0 0 0 0 36 70 1 0 0 0 0 36 71 1 0 0 0 0 36 72 1 0 0 0 0 37 73 1 0 0 0 0 38 74 1 0 0 0 0 38 75 1 0 0 0 0 M END > 126566 > 1 > 1 > 35 1 -0.43 10 0.14 11 0.14 13 0.28 14 0.14 17 -0.28 18 0.06 2 -0.43 22 -0.29 23 0.74 25 0.49 26 -0.14 27 -0.14 3 -0.56 30 -0.18 31 0.71 32 0.66 33 -0.15 34 -0.01 35 0.28 36 0.06 37 -0.01 38 0.28 4 -0.57 5 -0.57 54 0.15 58 0.15 59 0.15 6 -0.28 66 0.15 67 0.15 7 -0.57 73 0.15 76 0.4 8 -0.68 > 7.4 > 13 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 8 donor 3 18 28 29 hydrophobe 5 6 30 33 34 37 rings 6 11 12 18 22 25 27 rings 6 2 14 17 23 26 31 rings 6 9 10 11 12 13 15 rings 6 9 10 14 16 17 19 rings > 38 > 7 > 0 > 0 > 0 > 0 > 1 > 1 > 0001EE6600000001 > 146.548 > 66.024 > 10674148 151 18272097115644490000 11135926 11 18335141969123299710 11513181 2 17632302207213260383 11578080 2 17460024098776563150 12236239 1 17561367274782223996 12422481 6 17458616809739757182 13140716 1 18341056327873215392 13583140 156 18338789138917207391 13782708 43 16515413962117256442 14790565 3 18126578825117361129 16112460 7 18338801104744060571 17349148 13 18059857276629989029 17980427 23 17916009184122923903 18681886 176 17060616715988243380 20511986 3 17917988356492438121 21033648 144 18410568487962675463 21033648 29 17531525387354798373 21421861 104 18188493463265144826 22182313 1 17604150316222803157 23559900 14 18409444812996617148 244849 19 17313664837432947035 24771293 8 17988920128882981448 25147074 1 17988636368539537341 3380486 145 17967807271665575869 3633792 109 18336811010689204023 376196 1 17773879886399515432 392239 28 18268153239590155034 4015057 19 18059285599598980329 4169191 19 18268145547420661876 460360 51 17823694166311449221 5104073 3 18341615962153926858 6086070 43 18117251826713145092 > 735.07 13.89 3.47 2.29 0.45 2.58 0.87 -6.51 -1 1.92 -1.26 -3.24 -0.46 -1.16 > 1591.652 > 396.2 > 2 5 10 $$$$