71305074 -OEChem-05102400383D 53 55 0 1 0 0 0 0 0999 V2000 -5.0010 -1.4698 0.9614 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.2879 4.3110 2.1344 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.2697 -1.4153 0.7274 O 0 0 0 0 0 0 0 0 0 0 0 0 3.5681 0.0997 0.8981 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2481 0.3877 -2.7973 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6140 -4.8939 1.0583 O 0 0 0 0 0 0 0 0 0 0 0 0 1.1678 -3.7573 2.3991 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7547 0.6746 -0.4343 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3381 0.4660 -0.7803 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0406 -1.0172 -0.6062 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4283 1.8185 -1.0395 C 0 0 1 0 0 0 0 0 0 0 0 0 1.6471 -1.3266 1.0327 C 0 0 2 0 0 0 0 0 0 0 0 0 2.4173 -0.1098 0.5067 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5772 1.4381 -0.0437 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8310 2.8474 0.0252 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4877 -1.3224 -0.9455 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6530 1.3386 -1.8188 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3555 -2.6105 0.6059 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2844 1.8156 1.2668 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7078 1.9498 -0.6808 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4738 4.0924 -0.5725 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4648 -1.2619 0.0480 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8405 -1.6640 -2.2511 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9578 -3.7777 1.4671 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1219 2.7048 1.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5453 2.8390 -0.0075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7949 -1.5431 -0.2640 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1705 -1.9452 -2.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2523 3.2165 1.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1477 -1.8849 -1.5696 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2551 0.6888 -1.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5766 -1.6209 -1.2848 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7353 2.2881 -1.7490 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6982 -1.2371 2.1257 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9450 3.1700 0.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5238 2.4388 0.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1164 2.1675 -2.3622 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4227 0.8823 -1.1913 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1221 -2.8681 -0.4320 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4421 -2.4968 0.6969 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5739 1.4238 1.8022 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9459 1.6703 -1.7035 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8535 4.5153 -1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5930 4.8576 0.2019 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4689 3.8826 -0.9750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2007 -0.9949 1.0685 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0889 -1.7117 -3.0345 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8841 2.9866 2.9627 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4225 3.2299 -0.5167 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0472 0.1175 -3.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4453 -2.2104 -3.5798 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1802 -2.1065 -1.8274 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3769 -5.6765 1.6001 H 0 0 0 0 0 0 0 0 0 0 0 0 1 27 1 0 0 0 0 2 29 1 0 0 0 0 3 10 1 0 0 0 0 3 12 1 0 0 0 0 4 13 2 0 0 0 0 5 17 1 0 0 0 0 5 50 1 0 0 0 0 6 24 1 0 0 0 0 6 53 1 0 0 0 0 7 24 2 0 0 0 0 8 9 1 0 0 0 0 8 11 1 0 0 0 0 8 13 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 31 1 0 0 0 0 10 16 1 0 0 0 0 10 32 1 0 0 0 0 11 15 1 0 0 0 0 11 17 1 0 0 0 0 11 33 1 0 0 0 0 12 13 1 0 0 0 0 12 18 1 0 0 0 0 12 34 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 22 2 0 0 0 0 16 23 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 24 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 25 1 0 0 0 0 19 41 1 0 0 0 0 20 26 2 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 27 1 0 0 0 0 22 46 1 0 0 0 0 23 28 2 0 0 0 0 23 47 1 0 0 0 0 25 29 2 0 0 0 0 25 48 1 0 0 0 0 26 29 1 0 0 0 0 26 49 1 0 0 0 0 27 30 2 0 0 0 0 28 30 1 0 0 0 0 28 51 1 0 0 0 0 30 52 1 0 0 0 0 M END > 71305074 > 1 > 1 10 21 20 7 16 17 19 11 13 14 8 5 9 6 3 22 15 18 12 4 2 > 38 1 -0.18 10 0.42 11 0.3 12 0.34 13 0.57 14 -0.14 16 -0.14 17 0.28 18 0.06 19 -0.15 2 -0.18 20 -0.15 22 -0.15 23 -0.15 24 0.66 25 -0.15 26 -0.15 27 0.18 28 -0.15 29 0.18 3 -0.56 30 -0.15 4 -0.57 41 0.15 42 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.68 50 0.4 51 0.15 52 0.15 53 0.5 6 -0.65 7 -0.57 8 -0.66 9 0.44 > 8 > 11 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 3 6 7 24 anion 6 14 19 20 25 26 29 rings 6 16 22 23 27 28 30 rings 6 3 8 9 10 12 13 rings > 30 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 0440077200000001 > 76.9235 > 55.88 > 10006869 2 18341622469504269905 10190108 129 17900583126390186321 104564 63 18343029904105967045 10675989 125 18266445676304603285 10759866 29 18334585603148943325 10906281 52 17622174880857519396 11421498 54 18410011082807044179 11578080 2 17414110765191033243 12107698 1 18129669724534475492 12293681 160 18052247689761623404 12553582 1 18200592643751429927 12788726 201 18126574641640230056 13140716 1 18117831329645105338 133893 2 17458344105144072510 13583140 156 17825122427990234849 13911987 19 17899413374450532900 14787075 74 17838336633162847989 14943834 7 18338794507436364436 15420108 30 16328476885528788437 17818456 19 17984965021852591863 19319366 153 18192988442603086159 20600515 1 17615406300203945988 20691752 17 17836345409236108889 229495 10 17679320571454682156 23419403 2 15813307605149945303 23558518 356 18195268786880580156 23598288 3 18057871477210736175 2818148 4 17972331620053489462 283562 15 18267307705968012697 3380486 77 17974547389534370840 352729 6 17913486836119517757 394222 165 17170372251447927888 57527306 92 17555209039468255019 57527358 35 15003656757787488389 70251023 43 18201730586504321950 7097593 13 18118684318407007858 7226269 152 17907291405840794432 81228 2 18053968395558040420 9981440 41 15395960857659020793 > 586.8 7.29 6.07 2.33 2.39 0.55 0.49 0.24 2.27 -0.8 -4.61 0.18 -0.88 -4.1 > 1229.653 > 330.6 > 2 5 10 $$$$