5282825 -OEChem-10101911213D 56 55 0 0 0 0 0 0 0999 V2000 -5.1181 1.1854 -0.4775 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4363 0.8167 -1.9621 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7216 -2.2851 -1.0687 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3499 -2.2428 0.3294 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8089 -2.2767 -1.1080 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8806 -2.1828 0.3772 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4484 -3.4972 -0.4346 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4469 -2.0874 1.7942 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9814 -3.4567 -0.4760 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9679 -2.0407 1.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5242 -2.2837 0.2884 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2776 -1.3172 -0.2571 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8124 -0.1507 0.5219 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6058 2.0632 -0.1677 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7636 3.0795 0.6092 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3137 1.1466 -0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0938 2.4054 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1309 3.3503 0.0711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7013 2.7469 0.5850 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6102 2.0512 0.6514 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6465 3.5879 0.1365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8709 1.3879 -0.9707 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0884 -3.1744 -1.5960 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0818 -1.4185 -1.6373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0342 -3.1277 0.8939 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9473 -1.3740 0.8650 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1555 -1.3521 -0.6321 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1322 -2.2340 -2.1554 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2208 -1.3213 -0.2064 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2842 -3.0753 -0.1168 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1257 -3.5685 0.6103 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1046 -4.4093 -0.9372 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0619 -1.1872 2.2871 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1165 -2.9493 2.3851 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3209 -3.4413 -1.5186 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3756 -4.3759 -0.0270 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3292 -1.1712 1.2226 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3836 -2.9421 1.3188 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3537 -1.9731 2.8021 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2810 -2.2372 1.3473 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5313 -1.3701 -1.3133 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5574 -0.2364 1.5852 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9069 -0.1618 0.4597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4660 1.0623 0.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2365 2.0075 -1.2004 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0943 3.0992 1.6548 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9401 4.0830 0.2032 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5564 1.3520 -1.0865 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4671 2.4139 0.8542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2706 3.3915 -0.6175 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4428 3.4448 -0.9762 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6259 4.1625 0.6177 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9725 1.7671 0.9676 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3905 1.8613 1.6995 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3305 4.5607 -0.2370 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6170 0.5248 -1.0038 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 56 1 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 23 1 0 0 0 0 3 24 1 0 0 0 0 4 6 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 7 1 0 0 0 0 5 27 1 0 0 0 0 5 28 1 0 0 0 0 6 8 1 0 0 0 0 6 29 1 0 0 0 0 6 30 1 0 0 0 0 7 9 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 33 1 0 0 0 0 8 34 1 0 0 0 0 9 11 1 0 0 0 0 9 35 1 0 0 0 0 9 36 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 12 2 0 0 0 0 11 40 1 0 0 0 0 12 13 1 0 0 0 0 12 41 1 0 0 0 0 13 16 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 1 0 0 0 0 14 17 1 0 0 0 0 14 44 1 0 0 0 0 14 45 1 0 0 0 0 15 19 1 0 0 0 0 15 46 1 0 0 0 0 15 47 1 0 0 0 0 16 20 2 0 0 0 0 16 48 1 0 0 0 0 17 22 1 0 0 0 0 17 49 1 0 0 0 0 17 50 1 0 0 0 0 18 20 1 0 0 0 0 18 21 1 0 0 0 0 18 51 1 0 0 0 0 18 52 1 0 0 0 0 19 21 2 0 0 0 0 19 53 1 0 0 0 0 20 54 1 0 0 0 0 21 55 1 0 0 0 0 M END > 5282825 > 1.4 > 1 12 89 3 136 149 56 90 11 67 4 157 46 72 33 7 88 6 20 41 2 141 151 25 161 73 128 155 9 91 137 80 5 29 18 159 58 127 55 95 125 132 129 99 154 87 130 39 138 45 30 111 26 112 27 104 31 65 61 28 142 82 167 13 116 78 109 144 74 96 118 15 140 106 16 22 165 63 36 94 168 48 42 79 92 145 108 69 68 71 153 122 44 37 166 10 50 162 57 110 98 115 117 62 123 53 8 81 60 66 51 97 105 14 134 75 107 147 119 34 164 54 124 158 102 76 85 120 19 114 83 103 35 93 47 160 113 24 126 131 40 77 84 148 43 64 139 59 101 70 52 32 156 49 38 146 152 163 121 21 135 23 150 133 100 143 17 86 > 21 1 -0.65 11 -0.29 12 -0.29 13 0.28 15 0.14 16 -0.29 17 0.06 18 0.28 19 -0.29 2 -0.57 20 -0.29 21 -0.29 22 0.66 40 0.15 41 0.15 48 0.15 53 0.15 54 0.15 55 0.15 56 0.5 9 0.14 > 15 > 5 1 1 acceptor 1 10 hydrophobe 1 2 acceptor 3 1 2 22 anion 4 14 15 17 19 hydrophobe > 22 > 0 > 0 > 3 > 0 > 0 > 1 > 1 > 00509C0900000001 > 2.8395 > 25.429 > 12038231 1 17404020323707741132 12422481 6 18263944279182991281 13122387 1 17620752787352254900 13165054 342 17759536851230185668 14251757 17 18335699425280643841 14251764 38 18339642226733207903 19930381 70 18051969225830923588 20621476 13 18412538808562646070 20621476 7 18195814191802270162 20764821 26 18268978951010064116 325973 47 18267867190156541544 373842 8 18338508630741057746 445580 102 18410860983466712482 463206 1 18195249906288521888 5081480 168 17201390415307836038 6433294 58 18411417328145814200 > 441.01 10.5 6.2 1.3 2.51 0.68 -0.05 -0.67 -1.79 -2.29 -0.06 1.76 -0.52 2.69 > 821.089 > 274.2 > 2 5 10 $$$$