56845126 -OEChem-04182420193D 54 53 0 0 0 0 0 0 0999 V2000 -6.3084 -0.9361 -1.3367 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1509 0.3639 0.5241 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5735 -2.0954 -0.4360 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8741 -1.2846 -1.6982 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1445 -2.6464 -0.3935 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3123 2.1110 0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1375 1.9519 0.5249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3269 -0.7997 -1.7740 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1231 2.9480 1.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9410 1.0891 -0.4502 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8095 -3.5392 0.8058 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7857 0.0966 -0.6175 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5758 3.1553 0.6174 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3831 0.9036 0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8997 -2.8694 2.1785 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0151 1.3822 -0.5295 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3470 1.8703 0.5269 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2200 0.0679 -0.9366 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0003 -1.6522 2.3232 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6466 -0.1170 -0.4794 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7284 -1.4671 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2812 -2.9302 -0.3644 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6724 -1.9051 -2.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1902 -0.4297 -1.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9780 -3.2390 -1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4330 -1.8140 -0.4464 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7616 1.1176 -0.0497 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3336 2.5894 -0.9243 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6059 2.9394 0.6152 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1561 1.4928 1.5209 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4644 -0.2653 -2.7228 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9888 -1.6740 -1.8160 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6507 3.9312 1.1723 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1013 2.4687 2.0436 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4634 0.1075 -0.5560 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9418 1.5580 -1.4416 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4768 -4.4097 0.7980 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2074 -3.9289 0.6710 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7441 -0.4491 0.3314 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8413 0.3495 -0.7770 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5968 3.6831 -0.3436 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0753 3.8044 1.3465 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3812 0.4242 1.0190 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8540 1.8859 0.1640 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9357 -2.5824 2.3903 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6193 -3.6057 2.9413 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0154 1.9815 -1.4390 H 2 0 0 0 0 0 0 0 0 0 0 0 3.3606 1.2781 1.4410 H 2 0 0 0 0 0 0 0 0 0 0 0 -4.2411 0.5544 -1.9183 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7661 -0.9240 -1.0435 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0370 -1.8954 2.0724 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0235 -1.2882 3.3554 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3305 -0.8330 1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2366 -1.0856 -1.0565 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 1 0 0 0 0 1 54 1 0 0 0 0 2 20 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 21 1 0 0 0 0 3 22 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 0 0 0 0 4 24 1 0 0 0 0 5 11 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 7 1 0 0 0 0 6 9 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 12 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 13 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 14 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 15 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 16 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 17 1 0 0 0 0 13 41 1 0 0 0 0 13 42 1 0 0 0 0 14 18 1 0 0 0 0 14 43 1 0 0 0 0 14 44 1 0 0 0 0 15 19 1 0 0 0 0 15 45 1 0 0 0 0 15 46 1 0 0 0 0 16 17 2 0 0 0 0 16 47 1 0 0 0 0 17 48 1 0 0 0 0 18 20 1 0 0 0 0 18 49 1 0 0 0 0 18 50 1 0 0 0 0 19 51 1 0 0 0 0 19 52 1 0 0 0 0 19 53 1 0 0 0 0 M ISO 2 47 3 48 3 M END > 56845126 > 1.4 > 1 90 83 22 78 32 49 66 80 24 100 67 2 104 85 81 54 70 84 61 37 111 115 20 4 31 93 45 46 12 99 28 98 62 56 101 38 8 18 68 7 75 17 29 102 110 5 65 77 44 11 89 41 39 113 6 51 91 97 106 82 52 88 48 27 13 116 73 23 112 42 40 55 103 87 105 63 43 3 25 95 117 10 53 94 47 16 69 36 86 30 19 108 64 26 96 9 60 109 71 33 114 59 92 72 35 107 14 15 21 76 58 50 34 57 79 74 > 11 1 -0.65 12 0.14 13 0.14 16 -0.29 17 -0.29 18 0.06 2 -0.57 20 0.66 47 0.15 48 0.15 54 0.5 > 15 > 4 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 3 1 2 20 anion > 20 > 0 > 0 > 1 > 0 > 2 > 1 > 1 > 0363634600000001 > -0.063 > 20.354 > 10316853 100 18263650713446249039 11186622 123 18267020553371610313 114674 6 18412823607791679592 13402501 40 18337960090196886932 13533116 47 17846500382782532665 13617811 41 17458343053394212957 14931854 50 18338528439066469118 15110567 62 18411702071307436861 15324115 91 17385721348849076627 19026451 147 18266452118665779002 20567600 347 18114177523508735042 20645477 70 18341045306708156476 21197605 99 17984418813127919710 238 59 18336835208244682122 437795 51 18334872627645406947 444735 86 18338784655414559397 57359948 33 16227143961737040399 59755656 215 18334006186644629437 > 399.85 11.71 4.33 1.77 20.9 1 0.54 -0.81 -6.26 -3.83 2.22 -0.72 1.34 0.49 > 734.303 > 252.2 > 2 5 10 $$$$