40490658 -OEChem-05042408003D 55 55 0 1 0 0 0 0 0999 V2000 2.1229 2.7659 -0.2109 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0066 -3.3943 1.3486 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7959 -3.7284 -0.5442 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9765 1.7275 -0.7085 C 0 0 2 0 0 0 0 0 0 0 0 0 1.4867 1.5558 -0.6421 C 0 0 2 0 0 0 0 0 0 0 0 0 3.8592 1.1156 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6387 1.7016 -1.8689 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4038 -0.2443 -0.0508 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3603 0.4112 -2.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8303 -1.4035 0.3044 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8387 -0.1484 -2.8106 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5686 -1.4963 1.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1780 0.3880 -2.3967 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4620 -2.3122 0.4308 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4279 1.8639 1.2273 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8455 -0.5108 -1.3984 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9043 1.3892 -0.1492 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9095 1.7620 1.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1757 -2.4315 1.2482 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6158 -0.0631 -0.3957 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4835 2.2166 2.8012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0193 2.0889 2.9938 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8982 -3.2536 0.5796 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4561 1.8858 -1.6652 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0312 0.9427 0.1211 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3894 1.1118 1.3017 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7276 1.7763 0.4387 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1337 2.3713 -2.5844 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2777 2.2181 -1.5747 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3172 -0.2716 -0.6392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2355 -0.1143 -2.9642 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3025 -2.3345 0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8516 -1.0907 -3.3569 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8261 -1.9915 2.0566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1571 -0.5272 1.3951 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8065 0.4187 -3.2959 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0837 1.4178 -2.0612 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8394 -3.3193 0.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2267 -1.8584 -0.5404 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9272 1.2761 2.0084 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7425 2.9053 1.3691 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7351 -1.5859 -1.5190 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9954 1.5082 -0.1842 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5254 2.0690 -0.9137 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4124 2.3812 0.6493 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5763 0.7299 1.2502 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4034 -2.8990 2.2128 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2332 -1.4319 1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0793 -0.7864 0.2701 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7813 3.2592 2.9615 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9935 1.6123 3.5606 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5598 2.7192 2.2810 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2999 2.4030 4.0040 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3474 1.0535 2.8563 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7015 -3.9187 0.8967 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 > 40490658 > 1.6 > 1 62 83 22 71 84 27 9 44 74 2 81 4 68 64 45 73 21 19 54 23 11 41 87 7 33 43 47 12 49 20 55 57 67 90 63 58 82 75 89 14 60 3 53 65 59 38 70 34 78 16 85 69 56 51 86 10 46 66 48 18 17 42 35 28 88 80 50 32 6 36 61 24 31 72 5 8 40 52 77 76 15 79 26 37 25 13 30 29 39 > 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 > 2 > 0 > 3 > 0 > 0 > 1 > 1 > 0269D6A200000001 > 11.5863 > 35.58 > 10064457 181 18333734636608956348 10708813 3 18333453148684098559 11370993 70 18334290989661545857 12104220 1 18341040845122814120 12467345 10 18200591380567022377 12539773 59 17914876678629895487 12596599 1 18270109107224514798 13615921 28 18201709686966293901 21427221 339 17984986985819367388 23419403 2 16979003506974591769 35225 105 17616865227505274833 5282274 181 18041003972186615759 > 455.72 6.77 4.1 2.96 2.09 3.42 0.28 -1.79 -0.35 -0.22 -2.26 -1.73 -1.43 -1.52 > 869.525 > 278.8 > 2 5 10 $$$$