53383141 -OEChem-04192415453D 56 59 0 1 0 0 0 0 0999 V2000 0.1061 1.0967 -2.7807 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7340 -0.0822 1.8172 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9716 1.2631 0.5272 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1602 -0.5448 -0.4154 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6002 -0.0630 0.4344 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2645 -1.9564 -0.1107 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4150 0.1826 -0.5689 C 0 0 1 0 0 0 0 0 0 0 0 0 -4.6031 -0.1996 1.4660 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2386 -0.0153 0.6981 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1852 1.6461 -0.8660 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0976 -1.9218 -0.7631 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3662 -1.5098 2.2243 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5002 0.9855 2.4329 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9939 -0.2172 0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9498 0.1106 0.1115 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1148 -2.5966 -0.5829 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2268 -0.6992 0.1951 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4255 2.0246 -1.9728 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7344 2.6193 -0.0313 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2051 -2.6254 -1.2637 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2045 -3.9596 -0.9005 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4776 -0.0478 0.6483 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1042 -3.9821 -1.5771 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2150 3.3764 -2.2449 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5239 3.9711 -0.3034 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1005 -4.6503 -1.3944 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7642 4.3498 -1.4101 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9968 1.0353 -0.0607 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1353 -0.5168 1.7853 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1739 1.6495 0.3672 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3123 0.0971 2.2133 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8316 1.1803 1.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9656 -0.1865 -1.4402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9149 0.0210 -0.5281 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1742 -1.6944 2.9420 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3335 -2.3632 1.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4325 -1.5137 2.7946 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3042 0.9485 3.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5904 1.9389 1.8994 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5580 1.0082 2.9884 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7828 -0.3202 1.5746 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0917 -1.0506 0.1159 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1819 0.7063 0.2613 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3257 2.3894 0.8469 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1788 -2.1708 -1.4080 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1440 -4.4907 -0.7654 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9696 -4.5165 -1.9583 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3770 3.6707 -3.1065 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9495 4.7294 0.3474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1815 -5.7057 -1.6364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5997 5.4022 -1.6216 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4971 1.4079 -0.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7395 -1.3578 2.3489 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5788 2.4922 -0.1854 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8241 -0.2676 3.0991 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7481 1.6583 1.8375 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 9 2 0 0 0 0 3 15 2 0 0 0 0 4 7 1 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 34 1 0 0 0 0 6 16 1 0 0 0 0 6 17 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 33 1 0 0 0 0 8 12 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 10 18 1 0 0 0 0 10 19 2 0 0 0 0 11 16 1 0 0 0 0 11 20 2 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 41 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 16 21 2 0 0 0 0 17 22 1 0 0 0 0 18 24 2 0 0 0 0 19 25 1 0 0 0 0 19 44 1 0 0 0 0 20 23 1 0 0 0 0 20 45 1 0 0 0 0 21 26 1 0 0 0 0 21 46 1 0 0 0 0 22 28 2 0 0 0 0 22 29 1 0 0 0 0 23 26 2 0 0 0 0 23 47 1 0 0 0 0 24 27 1 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 28 30 1 0 0 0 0 28 52 1 0 0 0 0 29 31 2 0 0 0 0 29 53 1 0 0 0 0 30 32 2 0 0 0 0 30 54 1 0 0 0 0 31 32 1 0 0 0 0 31 55 1 0 0 0 0 32 56 1 0 0 0 0 M END > 53383141 > 0.8 > 1 46 32 50 45 44 31 59 53 30 33 49 37 38 19 22 24 54 6 28 48 29 40 23 3 56 42 20 10 58 26 52 35 9 17 41 14 21 7 57 34 18 55 47 39 25 51 36 27 12 43 5 15 13 8 11 4 16 2 > 43 1 -0.19 10 -0.14 11 0.12 15 0.63 16 0.18 17 0.36 18 0.19 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 0.09 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 -0.15 34 0.37 4 -0.48 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.73 50 0.15 51 0.15 52 0.15 53 0.15 54 0.15 55 0.15 56 0.15 6 -0.63 7 0.5 8 0.3 9 0.57 > 6 > 9 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 4 8 12 13 14 hydrophobe 6 10 18 19 24 25 27 rings 6 11 16 20 21 23 26 rings 6 22 28 29 30 31 32 rings 6 4 6 11 15 16 17 rings > 32 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E8FE500000001 > 110.4856 > 45.701 > 10165383 225 18202288013403574416 10493431 412 18130507521628235002 10675989 125 16250254995397631581 1100329 8 17907292509457174055 11115154 58 16696641143072206255 11297750 10 17760101613923139951 11513181 2 17418382402235945679 11578080 2 17764896609405822116 12202916 173 18260259760163638419 12403814 3 18335125519023795144 12422481 6 18335141955599828098 12633257 1 18200868595411052720 12788726 201 17901629900442127738 12930653 34 18198627635752041561 13140716 1 18193269921916624192 13583140 156 17532631470251018514 14028597 1 16609993179355437667 140371 6 18262539013202550905 14790565 3 18271817859726033232 14840074 17 18335145340261137852 14856354 85 16950850207404174338 14955137 171 18118706510439703277 15324884 4 18120396284493986927 15420108 30 18122923180646018597 15775530 1 17904485108231079861 17980427 23 18264497342026946019 18365409 1 17845088653424666639 18393751 57 18340762736524627482 1979834 28 18267606670604999291 20642791 13 18261674749802732473 20739085 24 18265920011067338167 21033648 29 18060154149233079635 21033650 10 11027457738809705058 21703447 108 18047750395753080627 21756936 100 16988832900393027066 22182313 1 18196085543715202654 229495 10 17986382287913621215 23559900 14 17904493908555649127 25019877 29 17775290516161378518 255183 313 18271517697636521026 3380486 145 18335692841638935671 350125 39 18270407075202793182 376196 1 17252261386483073044 4340502 62 17846223267086552611 469060 322 18268126786580435255 5171179 24 17836651825293856391 59755656 520 17846495937881278042 6004065 56 18337388348993900651 621550 34 18340492145010972435 7399639 24 18339359647860218395 9925002 15 18050285070306487612 9981440 41 17836046058700451416 > 624.59 9.59 5.37 2.34 4.14 1.83 -0.2 -2.32 -10.25 -1.23 4.75 -0.86 -0.47 0.74 > 1372.42 > 335.2 > 2 5 10 $$$$