5481958 -OEChem-09042102083D 57 59 0 0 0 0 0 0 0999 V2000 0.7273 0.4252 -0.5628 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4422 -3.5570 -0.0952 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8494 -3.6333 -0.2745 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4650 0.7248 -0.2502 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8724 0.7313 1.6392 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0154 2.8596 -1.2357 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9278 -0.2196 -0.4332 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0310 -1.6030 -0.3302 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4862 -1.6755 -0.4975 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0772 0.5713 -0.4072 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4309 -0.3318 -0.5936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8032 -2.4123 -0.3592 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7245 -2.5247 -0.5030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9750 2.0593 -0.5175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2841 -2.2080 -0.2002 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3299 -0.0286 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6307 0.5036 -0.7412 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4329 -1.4161 -0.1745 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2581 -2.7360 0.8798 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8377 2.7367 0.8223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3050 1.0029 0.3748 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0972 0.7983 -2.0235 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4857 -2.4344 1.3449 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8160 3.4914 1.2698 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4417 1.7941 0.2088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2340 1.5894 -2.1896 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9061 2.0874 -1.0735 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9619 -2.6725 2.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5153 -1.8174 0.4359 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7440 4.1396 2.6233 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6222 3.7555 0.3910 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4493 -2.1100 -1.2047 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5026 -3.5116 -0.9297 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8572 2.4752 -1.0209 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1798 2.3153 -1.2218 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4154 -1.8717 -0.0738 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5629 -3.1996 1.5793 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6801 2.5937 1.4986 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5849 0.4186 -2.9044 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9618 2.1786 1.0827 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5910 1.8144 -3.1908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3881 -3.7675 -0.0141 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2744 1.6202 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2402 -1.7261 3.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1850 -3.1389 3.3647 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8327 -3.3357 2.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1546 -1.4569 -0.5256 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3114 -2.5436 0.2383 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9714 -0.9529 0.9320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6406 3.9328 3.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6526 5.2257 2.5222 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8800 3.7647 3.1812 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5564 3.1620 -0.5191 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2969 3.5500 0.9519 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6058 4.8113 0.0996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0515 0.2140 1.6190 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3519 3.1157 -0.3598 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 11 1 0 0 0 0 2 15 1 0 0 0 0 2 42 1 0 0 0 0 3 12 2 0 0 0 0 4 16 1 0 0 0 0 4 43 1 0 0 0 0 5 21 1 0 0 0 0 5 56 1 0 0 0 0 6 27 1 0 0 0 0 6 57 1 0 0 0 0 7 8 1 0 0 0 0 7 10 2 0 0 0 0 8 12 1 0 0 0 0 8 15 2 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 16 1 0 0 0 0 11 17 1 0 0 0 0 13 19 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 20 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 16 18 2 0 0 0 0 17 21 2 0 0 0 0 17 22 1 0 0 0 0 18 36 1 0 0 0 0 19 23 2 0 0 0 0 19 37 1 0 0 0 0 20 24 2 0 0 0 0 20 38 1 0 0 0 0 21 25 1 0 0 0 0 22 26 2 0 0 0 0 22 39 1 0 0 0 0 23 28 1 0 0 0 0 23 29 1 0 0 0 0 24 30 1 0 0 0 0 24 31 1 0 0 0 0 25 27 2 0 0 0 0 25 40 1 0 0 0 0 26 27 1 0 0 0 0 26 41 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 29 47 1 0 0 0 0 29 48 1 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 30 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 31 55 1 0 0 0 0 M END > 5481958 > 0.8 > 1 69 51 35 68 62 56 49 34 22 25 70 41 45 20 14 28 30 66 63 61 40 18 37 43 48 11 53 59 44 67 24 58 38 57 32 4 9 42 21 15 26 31 55 12 47 17 65 27 23 5 33 46 29 50 60 3 13 7 64 10 16 39 19 36 52 6 8 2 54 > 41 1 -0.16 10 -0.14 11 0.05 12 0.47 13 0.28 14 0.28 15 0.08 16 0.08 17 0.03 18 -0.15 19 -0.29 2 -0.53 20 -0.29 21 0.08 22 -0.15 23 -0.28 24 -0.28 25 -0.15 26 -0.15 27 0.08 28 0.14 29 0.14 3 -0.57 30 0.14 31 0.14 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.53 40 0.15 41 0.15 42 0.45 43 0.45 5 -0.53 56 0.45 57 0.45 6 -0.53 7 0.08 8 0.09 9 -0.12 > 5 > 11 1 1 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 donor 1 6 donor 3 23 28 29 hydrophobe 3 24 30 31 hydrophobe 6 1 7 8 9 11 12 rings 6 17 21 22 25 26 27 rings 6 7 8 10 15 16 18 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 171 > 0053A5E600000001 > 81.359 > 55.849 > 10165383 225 17763200415600141264 1100329 8 17973437711413160546 12156800 1 10465299888526122872 12236239 1 17557969668299645397 12293681 4 18051981316116622866 12422481 6 18117023098925895483 12769317 202 17903336135997813685 13140716 1 18337391518300697346 13583140 156 18413108389665965237 140371 6 17834397813677749238 14223421 5 18335986487951855351 14790565 3 17038962096219486573 14866123 147 16610264110509741930 15420108 30 15102955632798372728 19319366 153 15238673876406296399 20739085 24 17397001509464080035 21049683 118 17897135002587187105 23559900 14 18262234533969338421 350125 39 18265340680013509620 392239 28 17912947246245521107 4015057 19 18268697347479688055 469060 322 17546994695318230845 474 4 18197772202730715071 5081480 168 16985787197333533006 508706 21 18186798080432277015 5104073 3 18260258651908893874 9981440 41 17552314029209736601 > 602.75 9.1 5.4 1.81 0.38 1.46 0.82 -0.26 0.42 0.6 1.98 -1.93 1.02 4.08 > 1302.888 > 330.7 > 2 5 10 $$$$