21635794 -OEChem-04252405003D 74 75 0 1 0 0 0 0 0999 V2000 2.7583 -3.5143 -1.0379 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3537 -5.0375 -0.9424 S 0 0 0 0 0 0 0 0 0 0 0 0 0.3680 1.3411 -1.5300 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8048 1.2790 -1.7615 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2873 -0.1381 1.1706 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6017 -2.8211 -1.9501 O 0 0 0 0 0 0 0 0 0 0 0 0 0.3832 -3.4961 2.2893 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8156 1.1150 0.3399 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4985 1.8904 0.4248 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5051 -1.5860 0.0096 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0882 -0.7629 0.8018 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0391 -2.4554 0.2413 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8973 2.2499 0.3176 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4503 3.5156 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8257 1.4254 0.0328 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.4608 -0.5512 -0.3542 C 0 0 1 0 0 0 0 0 0 0 0 0 3.8624 2.5076 0.2992 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7784 3.9875 0.2967 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4615 -0.3014 0.7634 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1742 2.3085 -0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3735 1.7868 -0.3841 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6487 0.6991 -0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1523 0.1251 0.7776 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1212 -2.0886 1.4078 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.9123 -3.3952 -0.3118 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6491 4.2979 1.7886 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2869 5.2247 -0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4294 0.8205 0.3852 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2328 -1.5788 1.0976 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0646 -2.5631 -0.8745 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1736 3.4044 -0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9579 2.3048 -1.9937 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7253 -2.6933 1.4227 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0883 -3.0738 0.7217 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2312 -4.2265 -1.4095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6656 2.4486 1.3697 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7007 4.3131 -0.2228 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5781 3.3789 -1.4017 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7755 1.1720 -1.0293 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9796 -0.8600 -1.2702 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4433 3.4863 0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0778 2.5621 1.3748 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5342 3.2151 0.1741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9394 0.0091 1.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6321 1.3521 -0.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7831 0.5443 1.1789 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3963 2.2360 1.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0317 -1.5003 0.9045 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4370 -1.9435 2.4480 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3015 -4.0470 0.4785 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5799 4.7255 2.1776 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4462 3.3939 2.3704 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8444 5.0164 1.9770 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4246 5.0092 -1.5118 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2527 5.5509 -0.0464 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5836 6.0596 -0.3572 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1858 -0.3996 0.5177 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1639 0.9771 1.1830 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9275 1.7705 0.2241 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9814 0.5724 -0.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9790 -1.3871 1.8764 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5688 -2.3644 1.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7585 -1.9673 0.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7968 4.3967 -0.3734 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1298 3.2542 -0.6155 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3702 3.3978 0.9746 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9179 2.3189 -2.5220 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4317 1.4062 -2.3274 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3858 3.1811 -2.3168 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3818 -1.7471 -0.3988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1008 -2.6578 0.7368 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1370 -4.0082 1.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9151 -5.0238 -1.7232 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0420 -3.6207 -2.3042 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 1 0 0 0 0 1 34 1 0 0 0 0 2 35 1 0 0 0 0 3 21 2 0 0 0 0 4 22 2 0 0 0 0 5 23 2 0 0 0 0 6 30 2 0 0 0 0 7 33 2 0 0 0 0 8 13 1 0 0 0 0 8 22 1 0 0 0 0 8 46 1 0 0 0 0 9 15 1 0 0 0 0 9 21 1 0 0 0 0 9 47 1 0 0 0 0 10 16 1 0 0 0 0 10 30 1 0 0 0 0 10 48 1 0 0 0 0 11 23 1 0 0 0 0 11 24 1 0 0 0 0 11 57 1 0 0 0 0 12 25 1 0 0 0 0 12 33 1 0 0 0 0 12 70 1 0 0 0 0 13 14 1 0 0 0 0 13 21 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 23 1 0 0 0 0 15 39 1 0 0 0 0 16 19 1 0 0 0 0 16 22 1 0 0 0 0 16 40 1 0 0 0 0 17 20 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 18 43 1 0 0 0 0 19 28 1 0 0 0 0 19 29 1 0 0 0 0 19 44 1 0 0 0 0 20 31 1 0 0 0 0 20 32 1 0 0 0 0 20 45 1 0 0 0 0 24 33 1 0 0 0 0 24 34 1 0 0 0 0 24 49 1 0 0 0 0 25 30 1 0 0 0 0 25 35 1 0 0 0 0 25 50 1 0 0 0 0 26 51 1 0 0 0 0 26 52 1 0 0 0 0 26 53 1 0 0 0 0 27 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 29 61 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 31 66 1 0 0 0 0 32 67 1 0 0 0 0 32 68 1 0 0 0 0 32 69 1 0 0 0 0 34 71 1 0 0 0 0 34 72 1 0 0 0 0 35 73 1 0 0 0 0 35 74 1 0 0 0 0 M END > 21635794 > 1 > 1 18 4 16 23 19 7 17 11 12 13 15 8 20 14 22 5 2 9 10 21 6 3 > 29 1 -0.23 10 -0.73 11 -0.73 12 -0.73 13 0.36 15 0.36 16 0.36 2 -0.23 21 0.57 22 0.57 23 0.57 24 0.36 25 0.36 3 -0.57 30 0.57 33 0.57 34 0.23 35 0.23 4 -0.57 46 0.37 47 0.37 48 0.37 5 -0.57 57 0.37 6 -0.57 7 -0.57 70 0.37 8 -0.73 9 -0.73 > 7.4 > 13 1 10 donor 1 11 donor 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 donor 1 9 donor 3 18 26 27 hydrophobe 3 19 28 29 hydrophobe 3 20 31 32 hydrophobe > 35 > 5 > 0 > 0 > 0 > 0 > 1 > 32 > 014A22D200000001 > 92.2195 > 65.997 > 1100329 8 17975699707531927880 11513181 2 17986660472829904527 12107698 1 18190736440921059723 12156800 1 15979514013353113970 12553582 1 18194109944400126825 12788726 201 18192703660770517936 13140716 1 18193267709660313819 14114206 34 18125139765901421476 14394314 77 18266179624887703425 14659021 117 17404008722990375722 14765038 42 18197231432009827729 14790565 3 18337677524056175880 14840074 17 18115309006756959325 15001296 14 18337676300364816001 15297060 5 18199195164614828144 19311894 1 17980482579197315318 19319366 153 17823688849458617194 21796203 349 17466823744844498113 22121540 332 17689208600055993778 23559900 14 17908416961759739904 463206 1 17831862717229947309 5081480 168 16983507759063062199 5265222 85 18046920551857097548 53794403 172 18050005485152875341 57527573 199 18264218082989323558 5776283 40 18268171824209239070 6287921 2 18200589177259790739 > 673.73 10.19 8.11 1.6 2.02 0.44 0 -8.99 -0.26 1.4 1.17 0.27 0.72 -1.15 > 1327.515 > 402.4 > 2 5 10 $$$$