5283203 -OEChem-03182423253D 55 55 0 1 0 0 0 0 0999 V2000 2.1184 2.7688 -0.2090 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9987 -3.4010 1.3487 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7885 -3.7323 -0.5445 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9735 1.7321 -0.7076 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4839 1.5584 -0.6414 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8577 1.1212 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6355 1.7035 -1.8681 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4047 -0.2376 -0.0525 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3586 0.4130 -2.5853 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8333 -1.3978 0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8397 -0.1478 -2.8105 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5722 -1.4937 1.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1797 0.3867 -2.3966 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4670 -2.3116 0.4296 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4316 1.8606 1.2274 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8461 -0.5131 -1.3987 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9073 1.3856 -0.1495 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9131 1.7600 1.4057 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1815 -2.4340 1.2476 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6170 -0.0664 -0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4880 2.2148 2.8022 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0147 2.0884 2.9953 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8913 -3.2580 0.5793 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4526 1.8921 -1.6642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0294 0.9437 0.1212 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7249 1.7834 0.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3886 1.1158 1.3015 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1296 2.3741 -2.5835 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2815 2.2187 -1.5736 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3178 -0.2630 -0.6414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2345 -0.1115 -2.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3070 -2.3278 -0.0004 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8514 -1.0899 -3.3570 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1587 -0.5255 1.3943 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8311 -1.9887 2.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0866 1.4166 -2.0611 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8080 0.4168 -3.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2303 -1.8578 -0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8465 -3.3179 0.2073 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9307 1.2724 2.0081 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7472 2.9017 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7343 -1.5881 -1.5194 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5290 2.0660 -0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9985 1.5034 -0.1846 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5790 0.7281 1.2510 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4163 2.3797 0.6504 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2293 -1.4352 1.4315 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4106 -2.9013 2.2119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0797 -0.7903 0.2698 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9978 1.6100 3.5612 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7869 3.2571 2.9625 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5549 2.7193 2.2829 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2947 2.4026 4.0055 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3439 1.0535 2.8577 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6928 -3.9267 0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 1 5 1 0 0 0 0 2 23 1 0 0 0 0 2 55 1 0 0 0 0 3 23 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 25 1 0 0 0 0 6 8 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 10 2 0 0 0 0 8 30 1 0 0 0 0 9 11 2 0 0 0 0 9 31 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 19 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 20 2 0 0 0 0 16 42 1 0 0 0 0 17 20 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 21 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 19 23 1 0 0 0 0 19 47 1 0 0 0 0 19 48 1 0 0 0 0 20 49 1 0 0 0 0 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 M END > 5283203 > 1.6 > 1 95 27 81 105 91 48 76 61 46 2 92 3 77 101 4 62 5 86 56 108 18 49 22 72 104 39 80 45 75 44 38 64 109 33 30 37 98 43 10 59 24 67 20 94 13 47 89 16 15 58 87 71 34 41 103 63 52 53 57 40 25 51 68 73 55 70 54 110 14 36 11 102 79 74 17 78 106 50 28 85 7 107 88 19 60 83 65 69 26 96 97 23 32 29 12 99 42 21 31 90 66 9 6 93 35 84 100 8 82 > 27 1 -0.3 10 -0.29 11 -0.29 12 0.14 13 0.28 16 -0.29 17 0.14 19 0.06 2 -0.65 20 -0.29 23 0.66 24 0.1 25 0.1 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.05 42 0.15 49 0.15 5 -0.05 55 0.5 6 0.23 7 0.23 8 -0.29 9 -0.29 > 14.6 > 7 1 1 acceptor 1 2 acceptor 1 22 hydrophobe 1 3 acceptor 3 2 3 23 anion 4 10 12 14 19 hydrophobe 5 15 17 18 20 21 hydrophobe > 23 > 0 > 2 > 3 > 0 > 0 > 1 > 1 > 00509D8300000001 > 11.5943 > 35.58 > 10064457 181 18333734636608956348 10708813 3 18333453148684098559 11370993 70 18334290989666820609 12104220 1 18341040845122807624 12467345 10 18200591380567022377 12539773 59 17914876678635170239 12596599 1 18270109107224514798 13615921 28 18201709686971568653 21427221 339 17984986985808824388 23419403 2 16979003506979866521 35225 105 17616865227505274833 5282274 181 18041003972186615759 > 455.72 6.77 4.1 2.96 2.08 3.44 0.28 -1.8 -0.35 -0.21 -2.26 -1.74 -1.43 -1.52 > 869.545 > 278.8 > 2 5 10 $$$$