53465557 -OEChem-03292402023D 53 55 0 0 0 0 0 0 0999 V2000 -2.0661 -0.9770 1.3192 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.9977 -0.3205 2.0509 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0106 -1.8349 2.0119 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4171 -1.8081 -0.0122 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9596 0.6133 0.1047 N 0 0 0 0 0 0 0 0 0 0 0 0 1.1283 2.2744 0.6877 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3099 -2.7777 0.2352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3692 -2.4156 -0.9822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7073 -4.0367 -0.5237 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5552 -3.5046 -1.6626 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9943 0.2806 0.4932 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3727 1.3240 -0.1927 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3865 0.2087 0.5402 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9284 1.4310 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1432 2.2953 -0.8318 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1655 -0.4797 0.4637 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1573 1.1800 -0.0988 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4017 0.7957 0.0681 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5355 2.2234 -0.7848 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2141 0.8292 -1.2930 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2733 1.8262 -0.3423 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7886 1.6757 -0.3289 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2165 2.1360 0.6942 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1706 0.9491 -1.3338 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8119 -1.6140 -0.5018 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6824 -0.2740 0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6155 -2.3506 -0.1654 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1686 -2.9883 1.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2256 -2.8564 -0.4611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7208 -1.6762 -1.7064 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1595 -4.6072 -0.8682 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3110 -4.6878 0.1201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1835 -4.2734 -2.1204 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9142 -3.0720 -2.4401 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9032 -0.5912 1.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6768 3.1162 -1.3717 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8570 -0.7790 1.4740 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7164 1.0976 -0.9393 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6898 1.6038 0.7525 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2413 1.1238 -0.0632 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1356 2.9794 -1.2826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5511 2.6693 0.3036 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5895 2.0926 -1.3591 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7208 0.2690 -2.0748 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6702 0.3843 1.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7140 2.6318 1.5229 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7361 0.4840 -2.1342 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7481 -1.8685 -0.4560 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3706 -2.5222 -0.2500 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0552 -1.3477 -1.5363 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9544 0.5187 1.1870 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1973 -1.1896 0.7915 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0559 0.0099 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 4 1 0 0 0 0 1 11 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 18 1 0 0 0 0 5 21 1 0 0 0 0 5 45 1 0 0 0 0 6 22 2 0 0 0 0 6 23 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 12 1 0 0 0 0 11 13 2 0 0 0 0 12 14 1 0 0 0 0 12 15 2 0 0 0 0 13 17 1 0 0 0 0 13 35 1 0 0 0 0 14 20 1 0 0 0 0 14 23 2 0 0 0 0 15 19 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 25 1 0 0 0 0 16 26 1 0 0 0 0 16 37 1 0 0 0 0 17 19 2 0 0 0 0 17 40 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 41 1 0 0 0 0 20 24 2 0 0 0 0 20 44 1 0 0 0 0 21 22 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 24 1 0 0 0 0 23 46 1 0 0 0 0 24 47 1 0 0 0 0 25 48 1 0 0 0 0 25 49 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 M END > 53465557 > 1 > 2 69 77 34 19 63 47 29 76 14 4 38 5 58 66 55 80 15 68 52 7 78 70 12 3 26 10 71 43 72 44 21 67 32 11 39 1 51 73 33 41 56 30 17 54 60 50 20 42 48 65 79 49 57 53 64 37 6 24 9 45 22 62 40 35 59 25 36 18 8 46 61 75 13 16 27 74 28 23 31 > 27 1 1.45 11 -0.01 13 -0.15 15 -0.15 17 -0.15 18 0.27 19 -0.15 2 -0.65 20 -0.15 21 0.41 22 0.17 23 0.16 24 -0.15 3 -0.65 35 0.15 36 0.15 4 -0.85 40 0.15 41 0.15 44 0.15 45 0.36 46 0.15 47 0.15 5 -0.9 6 -0.62 7 0.36 8 0.36 > 8 > 9 1 2 acceptor 1 3 acceptor 1 5 cation 1 5 donor 1 6 acceptor 3 16 25 26 hydrophobe 5 4 7 8 9 10 rings 6 11 12 13 15 17 19 rings 6 6 14 20 22 23 24 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 032FD1D500000002 > 54.1644 > 45.688 > 10483366 6 18269536386890642327 107951 10 17676490510344956179 11135609 149 16835408362119185519 11524674 6 18343578521473817206 11578080 2 17557421295433987769 12156800 1 16412338058628662247 12166972 35 12607392305035043410 12422481 6 18121530022689628899 12596602 18 13183017398473463820 12633257 1 17700718377748358720 12643181 29 18409727332188574254 12715332 25 18411420630622165529 13004483 165 17623000609836710071 13402501 40 18338237059921722302 13583140 156 17558261292263373496 14028597 1 17702959015564631953 14114207 22 18189887617786180462 14659021 117 17975682102924640578 14866123 147 18339637935987572007 15537594 2 17894624834657208874 15664445 248 17112120847363339133 17859628 97 18408040697676931930 19141452 34 18410290328932870988 20721686 146 14563637792742282807 21344244 246 18270110220016832863 21703447 108 17552906735002169136 21781055 127 18125468343769149085 23419403 2 17323852856789692489 23559900 14 18260546766510125872 23728640 28 18337392755034487611 3298306 158 18262800657560459855 3383291 50 18413106156162184626 338550 245 18261116287952511550 38695281 34 18340201870025892181 4015057 19 18129082567512675832 4017518 198 18272368634180634350 404807 14 16834612916695448814 44062 13 18337111258572176690 484985 159 18263349434101439790 513202 73 18117004479874110155 5265222 85 18334587875445210052 532947 4 18197501718475348015 5364581 5 18124580141165732440 559249 180 18260544507166780936 6138700 20 18336265634976975368 70251023 43 17689430907663662427 7226269 152 18131348588068268072 > 512.24 12.75 3.97 1.37 28.05 4.12 -0.27 -2.06 -1.32 -2.72 1.22 -0.92 0.54 0.43 > 1064.519 > 293.9 > 2 5 10 $$$$