44489483 -OEChem-05052401153D 73 75 0 1 0 0 0 0 0999 V2000 -0.5631 -1.9880 9.2032 Cl 0 0 0 0 0 0 0 0 0 0 0 0 0.9992 -1.5315 3.1361 S 0 0 0 0 0 0 0 0 0 0 0 0 0.2833 0.7963 0.4731 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8307 3.0905 -2.0908 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7084 5.7338 -2.3585 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9562 -0.4468 3.0180 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3683 -2.8608 2.6855 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3935 -3.2318 -4.5987 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0744 3.4466 -0.7880 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4929 -1.0557 2.4003 N 0 0 2 0 0 0 0 0 0 0 0 0 0.0909 -0.9389 -4.7967 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1035 -2.2674 -6.6796 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4344 2.4260 1.0718 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0176 0.9328 1.0737 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.4179 3.0284 -0.3525 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8898 0.3598 2.4854 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3344 4.7926 -0.4025 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.8295 2.6158 1.6790 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7811 2.6842 -1.5922 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1911 0.3742 -0.8262 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4273 1.2782 -1.8646 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5161 5.6751 -1.6356 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6146 4.7295 0.4207 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6511 -1.9805 2.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4018 0.8399 -3.1917 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0638 -0.9697 -1.1083 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5587 -1.6602 4.8467 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1252 -0.4988 -3.4728 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1058 -1.4016 -2.4338 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0948 -2.8722 5.3581 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6759 -0.5496 5.6826 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2521 -2.9737 6.7052 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3289 -0.6510 7.0297 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1578 -2.2384 -5.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1351 -1.8630 7.5411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3195 -3.4689 -7.4522 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9602 -3.1342 -8.7935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9918 -4.2209 -7.6394 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7219 2.9888 1.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7770 0.3513 0.5299 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8351 2.3152 -1.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0655 3.9119 -0.4122 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1428 0.9355 3.0423 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8259 0.4473 3.0455 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4547 5.2245 0.2256 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5766 2.0152 1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1385 3.6654 1.6230 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8517 2.3391 2.7367 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3035 5.3427 -2.3153 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7658 6.6955 -1.3235 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8430 5.7169 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5102 4.0327 1.2595 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4877 4.4197 -0.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3343 -3.0167 2.4027 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3975 -1.7595 1.7801 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1166 -1.8735 3.5331 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5943 1.5392 -4.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2240 -1.6868 -0.3095 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3150 -2.4526 -2.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5643 6.3259 -3.1163 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0083 -3.7482 4.7242 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0308 0.4049 5.3049 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2698 -0.2276 -5.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6132 -3.9241 7.0898 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4242 0.2229 7.6691 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1717 -1.4210 -7.1688 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0082 -4.1140 -6.8936 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3133 -2.4837 -9.3926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9111 -2.6098 -8.6487 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1588 -4.0432 -9.3706 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4318 -4.4890 -6.6727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7262 -3.6103 -8.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8360 -5.1446 -8.2063 H 0 0 0 0 0 0 0 0 0 0 0 0 1 35 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 10 1 0 0 0 0 2 27 1 0 0 0 0 3 14 1 0 0 0 0 3 20 1 0 0 0 0 4 19 2 0 0 0 0 5 22 1 0 0 0 0 5 60 1 0 0 0 0 8 34 2 0 0 0 0 9 15 1 0 0 0 0 9 17 1 0 0 0 0 9 19 1 0 0 0 0 10 16 1 0 0 0 0 10 24 1 0 0 0 0 11 28 1 0 0 0 0 11 34 1 0 0 0 0 11 63 1 0 0 0 0 12 34 1 0 0 0 0 12 36 1 0 0 0 0 12 66 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 43 1 0 0 0 0 16 44 1 0 0 0 0 17 22 1 0 0 0 0 17 23 1 0 0 0 0 17 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 18 48 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 20 26 1 0 0 0 0 21 25 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 54 1 0 0 0 0 24 55 1 0 0 0 0 24 56 1 0 0 0 0 25 28 2 0 0 0 0 25 57 1 0 0 0 0 26 29 2 0 0 0 0 26 58 1 0 0 0 0 27 30 2 0 0 0 0 27 31 1 0 0 0 0 28 29 1 0 0 0 0 29 59 1 0 0 0 0 30 32 1 0 0 0 0 30 61 1 0 0 0 0 31 33 2 0 0 0 0 31 62 1 0 0 0 0 32 35 2 0 0 0 0 32 64 1 0 0 0 0 33 35 1 0 0 0 0 33 65 1 0 0 0 0 36 37 1 0 0 0 0 36 38 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 38 71 1 0 0 0 0 38 72 1 0 0 0 0 38 73 1 0 0 0 0 M END > 44489483 > 1.2 > 1 60 80 102 42 73 47 71 30 41 110 85 10 44 105 14 22 37 116 72 91 68 111 98 117 113 31 38 93 63 103 35 32 46 97 50 81 83 57 104 65 52 16 74 33 67 7 62 87 9 58 11 101 70 114 95 92 88 109 23 106 107 56 108 76 64 53 86 13 19 100 5 78 84 55 29 115 59 43 8 77 4 112 99 82 66 90 89 39 49 69 25 94 61 51 17 15 40 79 54 36 2 12 27 24 45 6 20 48 28 18 21 26 96 34 75 3 > 43 1 -0.18 10 -0.85 11 -0.55 12 -0.73 14 0.28 15 0.3 16 0.36 17 0.3 19 0.54 2 1.45 20 0.08 21 0.09 22 0.28 24 0.36 25 -0.15 26 -0.15 27 -0.01 28 0.12 29 -0.15 3 -0.36 30 -0.15 31 -0.15 32 -0.15 33 -0.15 34 0.69 35 0.18 36 0.3 4 -0.57 5 -0.68 57 0.15 58 0.15 59 0.15 6 -0.65 60 0.4 61 0.15 62 0.15 63 0.37 64 0.15 65 0.15 66 0.37 7 -0.65 8 -0.57 9 -0.66 > 11 > 12 1 11 donor 1 12 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 36 37 38 hydrophobe 6 20 21 25 26 28 29 rings 6 27 30 31 32 33 35 rings > 38 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 02A6DB0B00000001 > 102.1922 > 60.966 > 10319688 140 15665255156340743212 10411042 1 15742374833024254494 10462674 369 16034832857434494338 10554248 39 14873173602868211798 11297750 10 15170691502089452985 11331351 85 15459492580224875541 11756154 67 15672286472870531230 11828532 37 15951520636637405279 12788726 201 15455270236900310143 131258 43 16031736671382727572 13248334 5 15447957616613106340 13540713 4 14664029925165118765 13631057 29 15671724549556581963 13673619 4 15746315530101449551 13690498 29 15242750135224246674 13785724 45 15597414146376695965 14068700 675 15812465332367785250 14394314 77 15961365603416572639 15064986 96 15252627254334826116 15324884 4 13799611488378444300 15463212 79 15386318668516120337 15968369 26 14795212721782965883 16990366 60 15450764558509508735 18608769 82 15675946695671099413 20771845 65 15887057442346829805 21049683 271 15816687598504693185 21130935 74 15243879235077743179 21716022 299 16169946309723502036 23559900 14 15521137764867589359 23729398 52 15880024935848057796 249057 25 15882844972983111850 255183 451 15670597653153730606 439807 62 15884522964771008894 5219985 9 15960239789282383615 6057620 51 15883118845593648658 6376802 90 15464846978856690954 6698420 124 15399554722825405297 6700243 42 16832835307741717216 9962374 69 15384339891205236998 > 732.6 20.41 7.66 1.5 1.68 10.99 0.42 -40.39 0.77 -10.12 -0.76 0.63 1.05 1.06 > 1507.433 > 423 > 2 5 10 $$$$