56639008 -OEChem-04262412013D 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 4.3269 -0.7997 -1.7740 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 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 2 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 2.1902 -0.4297 -1.7577 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 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 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 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 0 0 0 0 0 0 0 0 0 0 0 0 -3.8540 1.8859 0.1639 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 1.9357 -2.5824 2.3903 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 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 7 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 8 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 12 1 0 0 0 0 7 31 1 0 0 0 0 7 32 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 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 1 16 14 M END > 56639008 > 1.4 > 1 91 84 22 79 33 50 67 81 24 101 68 2 30 86 55 82 62 85 71 38 111 115 20 94 32 4 46 99 47 28 100 12 27 57 18 7 39 17 63 29 76 102 103 110 66 5 98 6 92 69 8 42 11 106 40 113 83 25 90 52 89 44 3 53 78 23 43 116 49 74 41 88 56 96 104 117 16 95 112 64 13 10 54 105 70 37 48 45 26 65 9 19 31 109 108 87 97 114 61 72 60 93 34 107 14 73 36 15 21 59 77 58 35 51 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 > 1 > 1 > 1 > 03603E2000000001 > -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 18341045306702881724 21197605 99 17984418813127919710 238 59 18337116683221392778 437795 51 18334872627640119203 444735 86 18338784655414559397 57359948 33 16154804892727676559 59755656 215 18334006186634079933 > 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 $$$$