68297272 -OEChem-04252411283D 67 70 0 0 0 0 0 0 0999 V2000 5.2972 -0.4326 2.5626 Br 0 0 0 0 0 0 0 0 0 0 0 0 0.8033 -3.3473 0.9550 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9848 0.3056 -0.9978 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.4835 -1.4263 0.5848 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9051 3.5306 -0.0918 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9646 3.3807 0.2261 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7019 -1.8589 -1.1489 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.1293 2.4304 -0.6774 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2446 4.0367 1.1178 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3044 2.8766 -0.9842 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1896 4.4816 0.8113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2712 3.1030 0.2031 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3315 3.8069 -0.0674 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1068 3.0769 -1.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2425 2.5914 -0.2314 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5425 2.6407 -0.7882 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2870 1.7562 1.0496 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5925 1.2630 -0.1410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2249 0.5710 0.8960 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3979 -0.7774 -0.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0352 -1.0104 -0.5821 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1519 -1.6429 0.3958 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4265 -2.1090 0.0247 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5431 -2.7414 1.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1804 -2.9745 0.8171 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0171 -2.3503 -0.1669 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2663 -3.1214 0.0708 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0140 -2.2922 -1.0262 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5451 -3.6406 0.3293 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0811 -1.9728 -1.8936 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1809 -2.3582 1.4090 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5834 -3.3091 -0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3567 -2.4862 -1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1020 1.5655 -0.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5732 2.0937 -1.6197 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7935 4.9024 1.5081 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2347 3.2719 1.9064 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8321 2.0057 -1.3866 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2891 3.6419 -1.7722 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1730 5.3491 0.1376 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6539 4.8056 1.7508 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2519 2.1384 0.7196 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7475 3.8177 0.8874 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7276 4.4088 0.7612 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3768 4.4404 -0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6768 2.4058 -1.8262 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1270 4.0772 -1.5262 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2547 2.9509 -0.4568 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9467 1.9700 -1.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0897 2.6184 -1.7383 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0389 3.3716 -0.1398 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2855 1.3874 1.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6138 2.3856 1.8871 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1495 1.2659 0.8613 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6492 0.9963 -0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8830 -0.1211 0.1244 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2495 0.8846 0.6780 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4639 -0.3268 -1.2054 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0675 -3.4577 1.6259 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7744 -3.8611 1.2946 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7298 -4.2828 1.1850 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9155 -1.3294 -2.7531 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1790 -3.3630 0.9729 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8039 -2.3487 2.4373 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2255 -2.0322 1.4508 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5813 -3.6991 -0.3616 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1770 -2.2376 -2.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 26 1 0 0 0 0 2 27 1 0 0 0 0 3 18 1 0 0 0 0 3 20 1 0 0 0 0 4 22 1 0 0 0 0 4 31 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 13 1 0 0 0 0 7 26 2 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 11 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 15 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 14 16 1 0 0 0 0 14 46 1 0 0 0 0 14 47 1 0 0 0 0 15 17 1 0 0 0 0 15 48 1 0 0 0 0 15 49 1 0 0 0 0 16 18 1 0 0 0 0 16 50 1 0 0 0 0 16 51 1 0 0 0 0 17 19 1 0 0 0 0 17 52 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 56 1 0 0 0 0 19 57 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 23 2 0 0 0 0 21 58 1 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 25 2 0 0 0 0 24 59 1 0 0 0 0 25 60 1 0 0 0 0 27 28 1 0 0 0 0 27 29 2 0 0 0 0 28 30 2 0 0 0 0 29 32 1 0 0 0 0 29 61 1 0 0 0 0 30 33 1 0 0 0 0 30 62 1 0 0 0 0 31 63 1 0 0 0 0 31 64 1 0 0 0 0 31 65 1 0 0 0 0 32 33 2 0 0 0 0 32 66 1 0 0 0 0 33 67 1 0 0 0 0 M END > 68297272 > 1.4 > 5 40 36 17 82 84 74 54 7 61 4 78 67 99 73 30 21 52 59 92 75 13 79 29 48 71 93 23 88 65 83 39 57 63 97 35 44 20 103 34 33 25 31 58 14 81 2 32 6 18 9 72 91 49 47 16 102 68 95 11 87 80 50 27 96 24 22 1 94 62 66 8 85 86 10 15 51 64 3 38 45 12 89 26 42 69 60 77 28 41 98 76 101 19 70 90 55 100 53 43 104 46 56 37 > 36 1 -0.23 10 0.27 11 0.27 12 0.27 13 0.27 18 0.28 19 0.23 2 -0.08 20 0.08 21 -0.15 22 0.08 23 0.05 24 -0.15 25 -0.15 26 0.33 27 0.04 28 0.23 29 -0.15 3 -0.36 30 -0.15 31 0.28 32 -0.15 33 -0.15 4 -0.36 5 -0.81 58 0.15 59 0.15 6 -0.81 60 0.15 61 0.15 62 0.15 66 0.15 67 0.15 7 -0.57 8 0.27 9 0.27 > 13.2 > 10 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 1 7 acceptor 5 2 7 26 27 28 rings 6 20 21 22 23 24 25 rings 6 27 28 29 30 32 33 rings 6 5 6 8 9 10 11 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0412223800000005 > 81.4633 > 50.824 > 10864689 126 17546161901027843348 1100329 8 18122351181523467869 11513181 2 18202273702256338862 12422481 6 18198878410956479754 12925494 130 18337666430540629257 13561361 72 18264761078741017504 14647877 51 18411703157934390220 150020 26 18049725410187349160 15264996 154 18260841435699989118 15264996 44 18272102633495590494 15320294 125 17611158826819757480 15320467 1 18338233898446166080 15351339 4 18335146388496655350 15968369 153 17987501647044188404 16112460 7 18055924199321564881 20764821 26 18193569878449079648 238918 7 18198056087511301476 325973 47 18411696574039786032 3298306 158 18196378241061513294 373842 8 18410284800966991664 42626532 9 18192445064705454418 463206 1 18123478176399252476 5109719 28 18050301550233945275 5171179 24 18411419519106305115 5265222 85 17904774623493025572 9961470 85 18340765927939321673 9980921 221 17474985054902264310 > 662.23 12.09 7.57 1.56 3.69 5.04 -0.3 -4.22 -3.01 -2.33 -0.5 -1.58 -0.53 3.1 > 1363.799 > 387.6 > 2 5 10 $$$$