56610409 -OEChem-05122406263D 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 2.8740 -1.2846 -1.6982 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 1.1445 -2.6464 -0.3935 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 0.7616 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 0.4330 -1.8140 -0.4464 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 -1.1561 1.4928 1.5209 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 4.9888 -1.6740 -1.8160 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 1.1013 2.4687 2.0436 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 -1.4634 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 1 0 0 0 0 0 0 0 0 0 0 0 -3.8540 1.8859 0.1639 H 1 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 0 0 0 0 0 0 0 0 0 0 0 0 3.3606 1.2781 1.4410 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2411 0.5544 -1.9183 H 1 0 0 0 0 0 0 0 0 0 0 0 -3.7661 -0.9240 -1.0435 H 1 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 -1.2881 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 6 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 7 1 0 0 0 0 5 9 1 0 0 0 0 5 25 1 0 0 0 0 5 26 1 0 0 0 0 6 11 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 3 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 4 43 2 44 2 49 2 50 2 M END > 56610409 > 1.4 > 1 91 84 22 79 33 50 67 81 101 24 68 2 30 86 55 62 82 85 71 111 20 115 38 94 32 4 46 99 47 28 12 100 27 57 18 7 39 63 76 29 17 102 103 90 52 8 23 5 66 92 41 96 6 98 106 11 113 42 117 83 116 3 89 53 78 44 43 49 25 74 110 112 56 104 64 40 88 105 70 10 95 54 48 16 13 45 26 37 65 9 19 109 108 31 87 97 61 114 69 72 93 60 34 107 36 14 15 21 59 73 77 58 51 35 80 75 > 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 > 0 > 1 > 4 > 1 > 1 > 035FCE6900000001 > -0.0634 > 20.354 > 10316853 100 18263650713446249039 11186622 123 18267020553371610313 114674 6 18412823607791679592 13402501 40 18337960090196886932 13533116 47 17846500387077499961 13617811 41 17458343053394212957 14931854 50 18338528439066469118 15110567 62 18411702071307436861 15324115 91 17385721348849076627 19026451 147 18266452118665779002 20567600 347 18114177523508735042 20645477 70 18341045306702881724 21197605 99 17984418813127919710 238 59 18337116683221392778 437795 51 18262815033602204251 444735 86 18338784655414565893 57359948 33 16227425432413496047 59755656 215 18334006186628811685 > 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 $$$$