3083791 -OEChem-05082400063D 66 72 0 1 0 0 0 0 0999 V2000 -0.1944 -0.5270 1.2972 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6343 1.8356 0.4203 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5465 -2.5042 0.0885 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4999 3.9291 -0.5277 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2200 -0.7456 -1.2851 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5443 -0.5420 0.1427 N 0 0 1 0 0 0 0 0 0 0 0 0 4.6303 2.1861 0.9829 N 0 0 0 0 0 0 0 0 0 0 0 0 5.2817 -3.2052 1.4165 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5326 -0.1428 0.7513 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.3757 0.6220 -0.2564 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3440 -0.5446 -0.6965 C 0 0 3 0 0 0 0 0 0 0 0 0 -1.2388 0.5068 1.2782 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5354 -0.6475 1.8708 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8596 -1.2324 -0.0963 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7356 -1.3920 -1.8340 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0851 -0.3110 1.5666 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3504 -1.8228 -1.2915 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7870 1.7428 0.4501 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5428 1.3458 -1.2822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5609 -1.4095 0.3167 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3423 1.8473 -0.9495 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5418 0.4212 -0.2928 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5202 -2.7248 -1.9523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2675 -2.3094 -0.3209 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2280 -2.9808 -1.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7687 0.3710 0.5648 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1447 2.9863 -0.0958 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2204 1.4039 1.2853 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4759 -1.6250 -0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6289 2.9576 -0.0717 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8485 -1.8997 0.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3425 3.6382 -1.0288 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2824 2.2532 0.9038 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7314 3.5929 -0.9805 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9038 -1.1459 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0586 -2.9032 0.9261 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3216 2.8596 0.0362 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1777 -1.4266 0.0459 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3121 -2.4570 0.9625 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9282 1.4351 0.2344 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8283 0.0395 -1.4996 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3498 0.8281 2.3209 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2922 -0.1921 2.8374 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4402 -1.7343 1.9862 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3451 -2.2865 -2.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6022 -0.8591 -2.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7035 -0.9188 2.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2352 0.7382 1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1643 2.6252 0.9882 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9354 1.4943 -2.2827 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8002 2.3654 -1.7333 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1445 1.4443 -0.3204 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8788 0.1824 -1.3109 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8508 -3.2177 -2.8618 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4105 -3.6837 -1.9820 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3247 -0.5631 0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7069 2.3589 1.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1186 1.3042 1.8846 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8520 4.2022 -1.8161 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7664 1.7079 1.6869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3331 4.1140 -1.7164 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7724 -0.3440 -1.1555 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2701 -3.5322 1.3237 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4013 2.7913 0.1172 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0379 -0.8562 -0.2854 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2845 -2.7153 1.3687 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 20 1 0 0 0 0 2 18 1 0 0 0 0 2 27 1 0 0 0 0 3 24 1 0 0 0 0 3 29 1 0 0 0 0 4 27 2 0 0 0 0 5 29 2 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 6 22 1 0 0 0 0 7 33 1 0 0 0 0 7 37 2 0 0 0 0 8 36 1 0 0 0 0 8 39 2 0 0 0 0 9 10 1 0 0 0 0 9 12 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 10 11 1 0 0 0 0 10 19 1 0 0 0 0 10 40 1 0 0 0 0 11 15 1 0 0 0 0 11 41 1 0 0 0 0 12 18 1 0 0 0 0 12 42 1 0 0 0 0 13 16 1 0 0 0 0 13 43 1 0 0 0 0 13 44 1 0 0 0 0 14 17 2 0 0 0 0 14 20 1 0 0 0 0 15 17 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 47 1 0 0 0 0 16 48 1 0 0 0 0 17 23 1 0 0 0 0 18 21 1 0 0 0 0 18 49 1 0 0 0 0 19 21 2 0 0 0 0 19 50 1 0 0 0 0 20 24 2 0 0 0 0 21 51 1 0 0 0 0 22 26 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 25 2 0 0 0 0 23 54 1 0 0 0 0 24 25 1 0 0 0 0 25 55 1 0 0 0 0 26 28 2 0 0 0 0 26 56 1 0 0 0 0 27 30 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 31 1 0 0 0 0 30 32 1 0 0 0 0 30 33 2 0 0 0 0 31 35 1 0 0 0 0 31 36 2 0 0 0 0 32 34 2 0 0 0 0 32 59 1 0 0 0 0 33 60 1 0 0 0 0 34 37 1 0 0 0 0 34 61 1 0 0 0 0 35 38 2 0 0 0 0 35 62 1 0 0 0 0 36 63 1 0 0 0 0 37 64 1 0 0 0 0 38 39 1 0 0 0 0 38 65 1 0 0 0 0 39 66 1 0 0 0 0 M END > 3083791 > 1 > 1 62 89 29 93 85 46 78 69 68 21 95 76 90 82 66 100 77 59 52 87 39 86 71 83 94 42 58 102 3 43 88 74 70 23 47 15 61 84 44 9 80 32 53 55 50 38 11 96 57 54 20 97 28 92 73 81 45 98 5 36 19 51 10 67 99 56 35 30 65 16 79 91 22 18 26 24 33 48 27 75 72 2 64 25 49 12 101 40 63 41 60 31 13 17 37 34 7 8 14 6 4 > 53 1 -0.36 10 0.14 11 0.27 12 0.28 14 -0.14 15 0.14 16 0.27 17 -0.14 18 0.42 19 -0.29 2 -0.43 20 0.08 21 -0.29 22 0.41 23 -0.15 24 0.08 25 -0.15 26 -0.29 27 0.63 28 -0.3 29 0.63 3 -0.23 30 0.09 31 0.09 32 -0.15 33 0.16 34 -0.15 35 -0.15 36 0.16 37 0.16 38 -0.15 39 0.16 4 -0.57 5 -0.57 50 0.15 51 0.15 54 0.15 55 0.15 56 0.15 57 0.15 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.15 62 0.15 63 0.15 64 0.15 65 0.15 66 0.15 7 -0.62 8 -0.62 9 0.14 > 9.2 > 14 1 1 acceptor 1 28 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 acceptor 1 8 acceptor 5 1 9 12 14 20 rings 6 14 17 20 23 24 25 rings 6 6 9 10 11 13 16 rings 6 7 30 32 33 34 37 rings 6 8 31 35 36 38 39 rings 6 9 10 11 14 15 17 rings 6 9 10 12 18 19 21 rings > 39 > 5 > 0 > 0 > 0 > 0 > 1 > 1 > 002F0E0F00000001 > 202.1279 > 72.503 > 11135926 11 18264197192675201580 11456790 92 17968944067519235715 12107698 1 18335981969651301203 12166972 35 17822297825678979630 12422481 6 18335983142604828873 12788726 201 17417828252543347601 13560911 43 18261385599660831320 13782708 43 17458350771007786859 14117953 113 18201723903503249230 14394314 77 18199746002281362184 14725015 67 18262235508842356184 15001296 14 18341047532027911718 15064986 96 18129959943958988367 15400415 2 17759800742521537492 15439362 3 18335983189807667528 15840311 113 18411144624114710677 16090146 7 17346612867412222631 16112460 7 18272375277824276640 16728300 4 17754441366481237010 20511986 3 17773592904863332940 20642791 178 18201437000189367167 20721686 56 18335417997944088674 20764821 26 18338219540940052396 22122407 14 18337686230270883321 22223350 30 17460056130664178195 22311459 1 18338517430802382539 22899556 105 17626373889709369735 244849 19 17677068943729209553 3178227 256 18339084796366838523 3298306 158 18264492960801692244 3411729 13 18410017646060287137 397830 11 18041572450617502779 4112364 45 17914365427973829129 463206 1 18269270347762174216 6669772 16 18187925144322918210 > 758.31 16.03 4.77 1.54 12.06 2.39 0.07 0.86 -5.06 -8.8 0.95 0.98 -0.55 -2.33 > 1700.36 > 393.3 > 2 5 10 $$$$