25218571 -OEChem-05052411073D 71 75 0 0 0 0 0 0 0999 V2000 1.4210 -5.1583 1.5967 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.9499 3.7250 1.8421 F 0 0 0 0 0 0 0 0 0 0 0 0 1.6502 -2.3458 0.5513 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4268 -4.5015 0.2720 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1919 5.3991 1.0304 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5526 -0.7877 -2.1092 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9767 -1.8814 -0.6495 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3436 -0.1026 -1.2909 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.2678 0.2680 -0.0741 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5150 1.9431 -1.7982 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5059 2.4470 0.5341 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0142 4.4060 -0.8660 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2354 -1.9440 -0.6807 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5186 -2.7391 -0.9036 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5282 -0.4459 -0.6545 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2800 -2.2312 -2.1292 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3231 -0.0143 -1.8880 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6044 -0.4373 -1.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2207 0.9111 -1.5216 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3964 -2.8952 0.4891 C 0 0 0 0 0 0 0 0 0 0 0 0 7.3344 1.2896 -0.5576 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6452 -2.1317 -0.0379 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1515 -4.1920 0.9405 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9318 -2.6652 -0.1135 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1351 -4.7255 0.8649 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1767 -3.9620 0.3377 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2104 -0.4938 -0.6734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5921 2.1414 -0.6828 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4738 1.2351 -1.2592 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4562 1.6079 -0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1348 3.4353 -0.8903 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2764 -4.3057 1.4004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3196 3.2825 -1.5787 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2925 2.1894 1.2065 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7498 3.1160 1.1839 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1432 0.9885 1.9001 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9414 2.8418 1.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0484 0.7141 2.5712 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0906 1.6408 2.5486 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6211 4.3788 0.4673 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5679 -2.1541 -1.5291 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2776 -3.8018 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1528 -2.6842 -0.0094 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0655 -0.1862 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5882 0.1154 -0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2117 -2.7975 -2.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6896 -2.4545 -3.0278 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6847 -0.1422 -2.7727 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5150 1.0620 -1.8410 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2531 -0.4367 -0.1196 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4099 -1.1819 -1.2082 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6268 0.8761 -2.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4782 1.7148 -1.4983 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9558 1.3716 0.4664 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1353 0.5434 -0.5697 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7669 2.2552 -0.8379 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4184 -1.1443 -0.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3343 -5.7362 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7704 -2.4193 -0.9843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7144 4.3804 -0.5748 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3053 1.5400 -2.2820 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6857 3.4348 0.3823 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2414 -4.7738 1.1878 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4386 -3.2389 1.5842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8467 -4.7785 2.2893 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0395 4.0073 -1.9318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9437 0.2608 1.9807 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1622 -0.2175 3.1178 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0181 1.4276 3.0716 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3736 3.5827 -1.3389 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9520 5.2593 -1.4113 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 37 1 0 0 0 0 3 13 1 0 0 0 0 3 20 1 0 0 0 0 4 26 1 0 0 0 0 4 32 1 0 0 0 0 5 40 2 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 24 1 0 0 0 0 7 27 1 0 0 0 0 7 59 1 0 0 0 0 8 27 2 0 0 0 0 8 29 1 0 0 0 0 9 27 1 0 0 0 0 9 30 2 0 0 0 0 10 29 1 0 0 0 0 10 33 1 0 0 0 0 10 61 1 0 0 0 0 11 30 1 0 0 0 0 11 34 1 0 0 0 0 11 62 1 0 0 0 0 12 40 1 0 0 0 0 12 70 1 0 0 0 0 12 71 1 0 0 0 0 13 14 1 0 0 0 0 13 15 1 0 0 0 0 13 41 1 0 0 0 0 14 16 1 0 0 0 0 14 42 1 0 0 0 0 14 43 1 0 0 0 0 15 17 1 0 0 0 0 15 44 1 0 0 0 0 15 45 1 0 0 0 0 16 46 1 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 18 51 1 0 0 0 0 19 21 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 54 1 0 0 0 0 21 55 1 0 0 0 0 21 56 1 0 0 0 0 22 24 2 0 0 0 0 22 57 1 0 0 0 0 23 25 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 25 58 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 28 31 1 0 0 0 0 31 33 2 0 0 0 0 31 60 1 0 0 0 0 32 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 33 66 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 40 1 0 0 0 0 36 38 2 0 0 0 0 36 67 1 0 0 0 0 37 39 2 0 0 0 0 38 39 1 0 0 0 0 38 68 1 0 0 0 0 39 69 1 0 0 0 0 M END > 25218571 > 1.2 > 1 55 77 85 32 38 50 60 83 34 99 76 86 33 75 84 53 87 88 98 70 35 67 64 24 56 23 28 71 80 96 27 43 41 18 48 94 20 45 40 81 10 63 29 62 57 97 25 46 22 16 47 82 15 44 39 13 30 91 92 61 7 93 36 51 79 6 26 52 68 74 72 11 78 66 69 65 19 8 21 89 14 17 90 59 58 37 31 4 73 95 49 12 42 2 9 54 3 5 > 47 1 -0.18 10 0.03 11 -0.6 12 -0.8 13 0.28 16 0.27 17 0.27 18 0.27 2 -0.19 20 0.08 22 -0.15 23 0.18 24 0.1 25 -0.15 26 0.08 27 0.72 29 0.11 3 -0.36 30 0.41 31 -0.15 32 0.28 33 -0.3 34 0.1 35 0.09 36 -0.15 37 0.19 38 -0.15 39 -0.15 4 -0.36 40 0.54 5 -0.57 57 0.15 58 0.15 59 0.4 6 -0.81 60 0.15 61 0.27 62 0.4 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.6 70 0.37 71 0.37 8 -0.57 9 -0.62 > 11.2 > 16 1 10 cation 1 10 donor 1 11 donor 1 12 donor 1 21 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 cation 1 7 donor 4 7 8 9 27 cation 5 10 28 29 31 33 rings 6 20 22 23 24 25 26 rings 6 34 35 36 37 38 39 rings 6 6 13 14 15 16 17 rings 6 8 9 27 28 29 30 rings > 40 > 0 > 0 > 0 > 0 > 0 > 1 > 61 > 0180CE0B00000001 > 128.8633 > 81.315 > 10032420 55 17984977103685435048 10675989 125 17976541606936147060 12788726 201 17695062198009210327 14725015 67 18120374512598180450 14932702 115 18340222859373228420 15064986 96 17255690119195254091 15351339 4 18337667525197776171 15775530 1 18054227906234821663 15968369 26 18196346217648203852 19319366 153 18193271884611703287 20609170 92 17983861357704428432 20764821 26 18050535514234155113 20775438 99 17913456256000331215 2132832 1 17327450329174801690 238918 7 17553466377714624314 3534868 343 17043150682240055087 354706 132 18333455343997820316 4066623 53 18049161373660235391 57527573 199 18052222190857461378 5776283 40 18337110163145045949 > 765.3 11.22 8.47 2.23 7.33 3.68 -0.58 -4.9 9.43 -4.12 -3.9 1.36 -1 3.06 > 1650.384 > 424.3 > 2 5 10 $$$$