54694096 -OEChem-04252403363D 57 60 0 0 0 0 0 0 0999 V2000 -1.4171 2.7675 -0.8339 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0321 -1.7914 0.3216 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6755 0.9108 -1.6686 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5114 -1.8753 -0.1917 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.1397 -0.8002 0.4625 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0420 0.3013 0.5483 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4035 0.3668 0.4381 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3363 1.7013 0.6234 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9341 0.3410 0.2790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4147 0.2389 0.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3913 1.4902 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1493 1.5777 0.6443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2348 2.7119 -0.4890 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7379 2.4456 -0.5294 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7486 -2.0427 0.9403 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9545 1.5541 -0.4385 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5493 -3.2042 -0.0397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7645 -0.8098 0.1905 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1703 0.4767 -0.2803 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1408 -4.5076 0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1823 -2.8655 -1.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2717 0.5898 -0.5552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0497 1.5599 0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0523 -0.8023 0.0538 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5227 -0.6616 -0.0468 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1004 0.5834 0.2419 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2110 2.7453 1.1137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3140 -1.7516 -0.4229 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4899 0.7174 0.1464 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6967 -1.5997 -0.5128 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2841 -0.3679 -0.2289 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8985 -0.4088 -0.1412 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5641 -0.1965 1.5945 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2316 1.4066 0.6292 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9217 2.0969 1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0321 3.4746 0.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9550 3.1364 -1.4613 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2829 3.3960 -0.5085 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0021 1.9458 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8081 -1.9672 1.1819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2397 -2.2914 1.8814 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4913 -3.4108 -0.2171 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2198 -4.4160 0.6665 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6737 -4.7767 1.4549 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9744 -5.3332 -0.1983 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2500 -2.6443 -1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0846 -3.7083 -2.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6985 -2.0047 -1.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0229 3.4891 -0.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 0.0414 1.4553 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5520 2.4812 1.9455 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8527 3.5744 1.4260 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6038 3.0754 0.2662 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8743 -2.7190 -0.6480 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9642 1.6713 0.3645 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3174 -2.4420 -0.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3618 -0.2517 -0.2996 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 49 1 0 0 0 0 2 18 2 0 0 0 0 3 22 2 0 0 0 0 4 24 2 0 0 0 0 5 9 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 6 7 1 0 0 0 0 6 22 1 0 0 0 0 6 50 1 0 0 0 0 7 23 1 0 0 0 0 7 24 1 0 0 0 0 8 23 2 0 0 0 0 8 26 1 0 0 0 0 9 10 1 0 0 0 0 9 11 2 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 13 1 0 0 0 0 11 16 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 19 2 0 0 0 0 17 20 1 0 0 0 0 17 21 1 0 0 0 0 17 42 1 0 0 0 0 18 19 1 0 0 0 0 19 22 1 0 0 0 0 20 43 1 0 0 0 0 20 44 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 23 27 1 0 0 0 0 24 25 1 0 0 0 0 25 26 1 0 0 0 0 25 28 2 0 0 0 0 26 29 2 0 0 0 0 27 51 1 0 0 0 0 27 52 1 0 0 0 0 27 53 1 0 0 0 0 28 30 1 0 0 0 0 28 54 1 0 0 0 0 29 31 1 0 0 0 0 29 55 1 0 0 0 0 30 31 2 0 0 0 0 30 56 1 0 0 0 0 31 57 1 0 0 0 0 M END > 54694096 > 0.8 > 1 71 66 50 16 60 68 63 41 3 70 38 56 59 18 36 73 67 72 54 51 29 26 61 69 17 40 30 48 23 62 35 25 55 43 65 7 57 49 31 33 64 6 24 44 53 20 19 32 21 11 37 58 52 2 47 27 14 39 34 9 28 13 45 12 42 8 5 10 46 15 4 22 > 32 1 -0.53 10 0.14 11 -0.14 13 0.14 15 0.3 16 0.08 18 0.62 19 0.03 2 -0.57 22 0.62 23 0.45 24 0.54 25 0.09 26 0.18 27 0.06 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 4 -0.57 49 0.45 5 -0.47 50 0.37 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.43 7 -0.12 8 -0.63 9 -0.03 > 5.8 > 10 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 6 donor 3 17 20 21 hydrophobe 6 25 26 28 29 30 31 rings 6 5 9 11 16 18 19 rings 6 7 8 23 24 25 26 rings 6 9 10 11 12 13 14 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 95 > 034290D000000001 > 81.2446 > 50.796 > 10050765 1 18337953518638909432 10319926 262 18340758316976867168 10411042 1 18048319140039507147 10673678 19 18263094370034043228 10835480 77 18343014515454832864 10940486 97 18187655729397908717 11045977 3 18413668002430271521 11524674 6 17703786994622148495 11552529 35 18059009605200433963 11796584 16 18411702058982054890 12236239 1 17095530564908409956 12522641 33 18129938967849788111 12616971 3 16877951546245802516 12643181 29 18410570652816245650 12788726 201 17701535104429520816 13402501 40 18411419466923411596 13583140 156 18131347557280897901 13782708 43 18200594817073933874 14341114 176 18411703166751515792 14933364 13 18409451354232081696 15042514 8 18335988675034337739 15131766 46 15071193452518515439 15183329 4 18341331076799375928 15230672 131 18191022309950098130 15348495 7 18343298201906781504 15361156 5 18187657941459130732 15537594 2 17530682082783376762 15849732 13 17894635812372318237 15927050 60 18337386042275553819 17492 89 18121220046125279275 19301679 30 18120383305002968587 21033648 29 18200861955528458128 21133410 171 17402271348032089074 21236236 1 18412261761676514767 21792961 116 18199754657573243564 22122407 14 16559037103414092161 23516275 137 17972055647125461098 23559900 14 18413101771148242616 23569943 247 14547915875818692348 249057 3 18410012113688963101 3004659 81 18262802866144295154 335352 9 18410856538576728365 335507 130 18188781664213388148 3383291 50 17895204341799760419 350125 39 18337111176820572576 3545911 37 18410011005313113576 397830 11 18200586029681239904 4015057 19 18058997472081814265 4073 2 18334297595695884706 4403749 210 18130494340880044534 44062 13 18412544322936891139 5104073 3 18341606057864273466 5265222 85 18335713766561417438 57527293 21 17843696701546483567 59755656 215 18338235951566880860 59755656 520 18338229372062222405 6086070 43 16630231597745452537 6669772 16 18197501723677949631 6698420 124 18201722800314365425 9995097 60 18342738511833290728 > 594.56 17.44 3.92 0.97 17.85 2.91 0.13 1.37 -0.02 -6.52 0 -0.39 -0.04 1.34 > 1289.511 > 321.8 > 2 5 10 $$$$