54687819 -OEChem-05102417043D 53 55 0 1 0 0 0 0 0999 V2000 -3.6214 -0.6750 -2.1001 S 0 0 1 0 0 0 0 0 0 0 0 0 -0.6851 -2.1294 1.1528 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2420 2.2288 0.9236 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2547 1.4468 2.2908 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5250 -1.9530 -1.1244 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7835 -0.8972 -3.0255 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6314 0.4001 0.6044 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0329 0.4036 0.3282 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6392 -2.9610 -1.6760 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2317 1.3360 -1.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8103 1.2436 0.4137 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4881 2.1893 -1.3154 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7778 -1.0192 0.5293 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6509 -1.8353 0.7141 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4007 1.0078 0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2466 3.6251 -0.8413 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8906 2.1948 -2.7908 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2081 0.1173 1.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3389 -1.2206 0.9818 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0246 -1.6214 0.2749 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7983 -3.2341 0.6402 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1075 0.7377 1.3025 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1531 -3.0087 0.2048 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0398 -3.8156 0.3876 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3858 0.8155 0.2542 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2173 0.4038 -0.7872 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8823 1.6517 1.2541 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5455 0.8282 -0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2105 2.0761 1.2126 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0421 1.6644 0.1713 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3924 1.7512 -1.6265 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4007 0.3434 -1.4803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6265 0.8841 1.0513 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5784 2.2458 0.7875 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3233 1.7702 -0.7404 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0913 4.2678 -1.1132 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1485 3.6802 0.2469 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3439 4.0504 -1.2930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8007 2.7837 -2.9462 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0872 1.1759 -3.1405 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0983 2.6202 -3.4161 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9375 -1.0491 0.1470 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9561 -3.9109 0.7578 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1240 -3.4554 0.0120 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1337 -4.8960 0.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7136 -0.1985 -0.4257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3880 -2.8133 1.7762 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3113 2.0178 2.0943 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2211 0.5272 -1.6242 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5987 2.7273 1.9906 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0761 1.9950 0.1394 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9823 -3.0758 -0.9055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2499 -3.7764 -1.6614 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 2 0 0 0 0 1 26 1 0 0 0 0 2 19 1 0 0 0 0 2 47 1 0 0 0 0 3 15 2 0 0 0 0 4 22 2 0 0 0 0 5 9 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 15 1 0 0 0 0 8 22 1 0 0 0 0 8 25 1 0 0 0 0 8 46 1 0 0 0 0 9 52 1 0 0 0 0 9 53 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 20 2 0 0 0 0 14 19 1 0 0 0 0 14 21 2 0 0 0 0 15 18 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 18 22 1 0 0 0 0 20 23 1 0 0 0 0 20 42 1 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 23 24 2 0 0 0 0 23 44 1 0 0 0 0 24 45 1 0 0 0 0 25 26 1 0 0 0 0 25 27 2 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 48 1 0 0 0 0 28 30 1 0 0 0 0 28 49 1 0 0 0 0 29 30 2 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 54687819 > 1 > 1 65 13 45 70 37 67 62 51 4 30 57 43 18 42 55 59 14 11 36 3 40 68 60 15 54 31 10 53 52 41 38 61 16 58 33 50 56 23 25 47 9 35 28 24 26 20 5 69 66 12 29 32 64 22 34 6 21 8 63 27 49 71 17 44 39 19 2 48 46 7 > 38 1 0.49 11 0.3 13 0.12 14 0.03 15 0.62 18 0.03 19 0.05 2 -0.53 20 -0.15 21 -0.15 22 0.62 23 -0.15 24 -0.15 25 0.12 26 0.06 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 4 -0.57 42 0.15 43 0.15 44 0.15 45 0.15 46 0.37 47 0.45 48 0.15 49 0.15 5 0.05 50 0.15 51 0.15 52 0.36 53 0.36 6 -0.5 7 -0.48 8 -0.55 9 -0.82 > 8 > 8 1 2 donor 1 3 acceptor 1 4 acceptor 1 8 donor 3 12 16 17 hydrophobe 6 13 14 20 21 23 24 rings 6 25 26 27 28 29 30 rings 6 7 13 14 15 18 19 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 7 > 0342784B00000001 > 90.4651 > 40.621 > 10369192 42 17678198163371874004 105312 117 17896892139070860188 11049842 53 16410440099516036233 11578080 2 17749689453398139082 11796584 16 16845564323032170005 12236239 1 17916016863777332545 12788726 201 17561089047101411729 13257819 101 16950563333004803700 13540713 4 17824009838303230538 13690498 29 17701257168980407823 13726171 33 17702960243434739009 15163728 17 17968386761759749406 15250474 111 18130770257995059615 15537594 2 18131069351095890563 20554085 129 18272925069042947664 20612939 158 18336549304850935609 21033648 144 17677327358942643956 21033648 29 16009028359059993109 21781055 127 16414369853786305945 22393880 68 17988641955891446056 23522609 53 17986976089008410601 23559900 14 18336268947183089098 23569914 2 16808098455974566429 24771293 8 18341317909342191754 25147074 1 17985560956907089704 2838139 119 17386277813871834396 3004659 81 18129373804770195675 338550 245 17772184211498757327 44880168 125 15697435676043071159 46194498 28 18041841697009658668 463206 1 18342450413742989091 6034566 193 17823995630319007612 633830 44 18041277656424668713 > 576.95 14.16 4.19 2.1 4.87 1.94 -1.43 -9.96 -7.01 -6.75 -0.56 1.41 -0.45 -4.47 > 1218.585 > 324.9 > 2 5 10 $$$$