40490667 -OEChem-05072418103D 54 54 0 1 0 0 0 0 0999 V2000 4.1037 -1.7123 0.7830 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.2659 0.3853 2.4485 O 0 5 0 0 0 0 0 0 0 0 0 0 -4.4112 1.5689 0.8655 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7834 -1.3979 0.3220 C 0 0 1 0 0 0 0 0 0 0 0 0 4.0053 -0.8898 -0.3867 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0451 -2.5647 -0.2145 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4666 0.5206 -0.1738 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4250 -3.4594 0.8309 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9516 1.4998 -1.1892 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1623 -3.3427 1.2673 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7999 -2.3031 0.7699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8314 2.2204 -1.0305 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6739 -2.8025 -0.3851 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6407 -1.7359 -0.9090 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9523 2.1374 0.1831 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5116 -2.2853 -2.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2636 3.4439 0.4470 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5020 -1.2440 -2.5359 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0661 3.7688 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7319 2.8679 -0.9574 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1066 2.5001 -0.3837 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0393 1.6607 0.8924 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3732 1.1636 1.4581 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1849 -0.7290 0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3029 -1.3175 -1.3340 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2905 -2.2061 -0.9235 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7104 -3.1950 -0.8203 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2679 0.8482 0.8518 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5620 0.5259 -0.2493 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0526 -4.2431 1.2473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5142 1.6029 -2.1133 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2016 -4.0434 2.0139 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2777 -1.3871 0.4727 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4422 -2.0096 1.6098 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5224 2.8652 -1.8503 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2464 -3.6775 -0.0514 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0355 -3.1418 -1.2106 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0738 -0.8681 -1.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2813 -1.3937 -0.0883 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5182 1.9065 1.0906 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2353 1.3193 0.0678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8781 -2.6079 -2.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0631 -3.1662 -1.6909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7802 4.1680 1.0720 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1727 -0.9257 -1.7313 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9820 -0.3600 -2.9188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1130 -1.6566 -3.3448 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3543 4.7433 0.1713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8965 3.4140 -1.8956 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2117 1.9526 -1.2498 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6816 3.4147 -0.1892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6619 1.9453 -1.1508 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5551 2.2396 1.6883 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4115 0.7813 0.7086 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 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 12 2 0 0 0 0 9 31 1 0 0 0 0 10 11 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 11 34 1 0 0 0 0 12 15 1 0 0 0 0 12 35 1 0 0 0 0 13 14 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 16 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 40 1 0 0 0 0 15 41 1 0 0 0 0 16 18 1 0 0 0 0 16 42 1 0 0 0 0 16 43 1 0 0 0 0 17 19 2 0 0 0 0 17 44 1 0 0 0 0 18 45 1 0 0 0 0 18 46 1 0 0 0 0 18 47 1 0 0 0 0 19 20 1 0 0 0 0 19 48 1 0 0 0 0 20 21 1 0 0 0 0 20 49 1 0 0 0 0 20 50 1 0 0 0 0 21 22 1 0 0 0 0 21 51 1 0 0 0 0 21 52 1 0 0 0 0 22 23 1 0 0 0 0 22 53 1 0 0 0 0 22 54 1 0 0 0 0 M CHG 1 2 -1 M END > 40490667 > 1.6 > 1 28 27 80 62 39 42 88 85 12 71 47 66 7 8 29 70 5 46 16 17 94 35 86 11 98 14 6 65 50 59 95 99 67 78 52 93 92 21 87 25 91 4 43 23 57 83 81 20 75 74 84 2 19 69 63 38 61 54 68 58 34 37 30 33 26 32 64 90 79 73 60 96 49 55 44 10 53 31 89 13 56 76 15 82 77 40 48 97 24 3 72 36 22 45 18 9 41 51 > 26 1 -0.3 10 -0.29 11 0.14 12 -0.29 15 0.28 17 -0.29 19 -0.29 2 -0.9 20 0.14 22 -0.11 23 0.91 24 0.1 25 0.1 3 -0.9 30 0.15 31 0.15 32 0.15 35 0.15 4 -0.05 44 0.15 48 0.15 5 -0.05 6 0.23 7 0.23 8 -0.29 9 -0.29 > 14.6 > 7 1 1 acceptor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 23 anion 4 19 20 21 22 hydrophobe 5 10 11 13 14 16 hydrophobe > 23 > 2 > 0 > 3 > 0 > 0 > 1 > 1 > 0269D6AB00000001 > 15.9902 > 35.577 > 12038231 1 18265062503519051672 12539773 59 17341286957276791691 12553582 1 18336553831947120168 13122387 1 17904206931963273896 13165054 189 17118899349957168937 14251757 17 17686042199962982351 14765038 42 18198932312501034968 14931854 50 18337664329947921782 15420108 30 17914348870611203737 17093844 170 17978495761659627920 19930381 70 18118694218285825177 20764821 26 18408036312657591476 21315764 21 17677315212568857038 23558518 356 17909564083284575809 25265897 201 17485968256581412015 3014063 31 18266165300638404460 3027735 51 18195519522997255981 463206 1 18411136926541740385 6438718 38 18130796684875818038 > 455.72 8.57 5.83 1.81 0.04 0.46 0.23 -0.74 2.68 -0.41 -0.75 2.7 -0.38 -2.69 > 872.037 > 277.7 > 2 5 10 $$$$