14536635 -OEChem-04252403573D 65 67 0 1 0 0 0 0 0999 V2000 -2.7399 3.3790 0.2159 S 0 0 0 0 0 0 0 0 0 0 0 0 3.8888 2.5450 -0.6187 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6657 0.4668 0.3911 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4705 -3.2453 0.3173 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4562 0.6376 0.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2242 -0.8402 0.8947 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4392 -1.8847 -0.2078 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6817 1.4777 0.2484 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0290 0.5984 0.0243 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9874 -1.1539 2.1796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0454 2.8342 0.1350 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2035 -4.1304 -0.5895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1118 -3.7469 0.5287 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6252 1.8678 -0.1111 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6959 1.1756 0.1772 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1932 -0.7692 -0.4796 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6651 2.1709 0.0245 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8396 -0.5235 -0.2559 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0658 3.8321 -0.0136 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8198 0.1619 0.6839 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2840 3.5008 -0.0677 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5166 -4.2221 -1.9415 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1289 -5.1391 1.1368 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9759 1.9927 -0.4823 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6681 -1.2149 -0.4696 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0739 1.8135 -0.0289 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1800 -0.3934 -0.6292 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2793 -1.9991 -0.5133 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7497 0.8659 -0.7393 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6554 -0.0570 -0.4362 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1811 -0.8622 1.2185 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1206 -1.6938 -1.0364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5161 -1.7880 -0.8094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0440 -1.3968 2.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5333 -2.0045 2.7015 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9354 -0.3044 2.8718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3513 -5.1277 -0.1620 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2213 -3.7458 -0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5186 -3.7344 -0.3679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3953 -3.0996 1.2551 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0233 0.1425 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0232 -0.2190 -1.4156 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6195 -1.5527 -0.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3454 4.8811 -0.0878 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4724 1.0400 0.7023 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9389 -0.3588 1.6407 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0178 4.2944 -0.1786 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1608 -4.7927 -2.6214 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5687 -4.7668 -1.9017 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3462 -3.2567 -2.4255 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8735 -5.3916 1.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4034 -5.9121 0.4128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8090 -5.1981 1.9936 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4410 2.9723 -0.5733 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8555 -1.8636 0.3949 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8662 -1.8168 -1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7733 0.1013 1.1513 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7884 -1.2790 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5445 -2.6570 -1.3481 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2299 -1.7154 -0.6439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3623 -2.5783 0.4126 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7939 0.9720 -1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6744 -0.4319 -0.5779 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6326 0.4653 0.5245 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4464 0.6633 -1.2332 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 14 1 0 0 0 0 2 26 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 20 1 0 0 0 0 5 26 1 0 0 0 0 5 57 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 31 1 0 0 0 0 7 32 1 0 0 0 0 7 33 1 0 0 0 0 8 11 2 0 0 0 0 8 15 1 0 0 0 0 9 14 1 0 0 0 0 9 18 2 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 19 1 0 0 0 0 12 22 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 23 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 24 2 0 0 0 0 15 17 2 0 0 0 0 15 41 1 0 0 0 0 16 20 1 0 0 0 0 16 25 1 0 0 0 0 16 28 1 0 0 0 0 16 42 1 0 0 0 0 17 21 1 0 0 0 0 17 26 1 0 0 0 0 18 27 1 0 0 0 0 18 43 1 0 0 0 0 19 21 2 0 0 0 0 19 44 1 0 0 0 0 20 45 1 0 0 0 0 20 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 22 50 1 0 0 0 0 23 51 1 0 0 0 0 23 52 1 0 0 0 0 23 53 1 0 0 0 0 24 29 1 0 0 0 0 24 54 1 0 0 0 0 25 30 1 0 0 0 0 25 55 1 0 0 0 0 25 56 1 0 0 0 0 27 29 2 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 62 1 0 0 0 0 30 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 M END > 14536635 > 1 > 40 13 119 77 34 58 92 68 73 14 69 35 18 16 6 53 89 43 121 5 24 71 84 91 113 17 49 78 85 95 80 33 30 70 32 39 82 29 72 21 120 75 93 114 67 83 60 76 108 19 102 90 37 26 41 79 36 88 42 15 103 81 116 98 8 57 74 109 9 52 48 94 96 11 64 28 47 54 100 87 104 45 115 23 38 27 20 122 44 4 86 105 31 117 12 61 107 118 62 51 25 3 63 101 22 10 50 99 7 66 1 110 59 46 112 65 2 106 55 97 56 111 > 31 1 -0.2 11 0.1 12 0.27 13 0.27 14 0.1 15 -0.15 17 0.09 18 -0.15 19 -0.15 2 -0.57 20 0.3 21 -0.15 24 -0.15 26 0.54 27 -0.15 29 -0.15 3 -0.57 4 -0.81 41 0.15 43 0.15 44 0.15 47 0.15 5 -0.73 54 0.15 57 0.37 58 0.15 6 0.37 62 0.15 7 0.27 8 0.1 9 0.1 > 10.4 > 9 1 2 acceptor 1 28 hydrophobe 1 3 cation 1 30 hydrophobe 1 4 cation 1 5 donor 6 1 3 8 9 11 14 rings 6 8 11 15 17 19 21 rings 6 9 14 18 24 27 29 rings > 30 > 0 > 2 > 0 > 0 > 0 > 1 > 2 > 00DDCFBB00000028 > 112.2873 > 45.701 > 10254770 206 18263346020462198202 10483366 6 18339070511294744221 10693767 8 17770195466185127167 10764073 3 17826269352188980873 10940486 97 18334021618404173644 1100329 8 18410007771128639794 11227688 84 17113265997330239182 11297010 23 18193819476611784213 11513181 2 18055073151657318686 11578080 2 16767324407709671825 12788726 201 18262797359585135904 13402501 40 18341895148007909812 1361 2 18338513023949230387 14659021 117 18264480849526226170 14674994 50 17775280607898686110 14790565 3 18410293588803122649 15320467 1 18410575063769101806 16628084 112 18044652006049846554 16719943 64 18336546028133968354 17492 89 18051410974324005622 17627616 140 17974850571001410866 19319366 153 17386001716273131226 19591789 44 18410289173286176241 19930381 70 18121495748201662019 19958102 18 18335132102945364668 20775438 99 17263807753570869711 21133665 82 18338519621863139326 21781051 124 18042423446820801187 22440779 20 16520224480276859018 23559900 14 18339919424287235888 3004659 81 18187363225515594972 3298306 158 18334292024822582087 335352 9 18410570648812091549 3383291 50 18409445907802152859 340366 18 18113903788126642292 38695281 34 18411129205013020309 3882209 13 17477728714359980794 4017518 198 18272369737945011718 4394409 98 18187370883082919390 463206 1 18339922718410152260 5085150 59 18270108008113943026 5265222 85 18335145271684534340 5309563 4 16968299795279883938 59755656 215 18264764355785707885 6138700 20 18338516339595164133 70251023 43 17545320143462273819 > 600.42 12.83 6.4 1.12 20.51 6.09 -0.17 -1.71 3.64 -2.62 0.19 -0.46 1.05 -0.06 > 1238.565 > 346.9 > 2 5 10 $$$$