3246903 -OEChem-05112402533D 56 56 0 1 0 0 0 0 0999 V2000 1.3454 3.5146 0.8578 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4136 2.5633 1.4324 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8317 -1.0242 1.9403 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8850 -3.2811 2.2073 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0337 2.3689 1.3754 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7233 2.2393 0.6548 C 0 0 2 0 0 0 0 0 0 0 0 0 3.3199 2.0624 0.6623 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6709 1.7977 -0.7578 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6549 2.0189 -1.4444 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5585 0.5955 0.4430 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4352 1.0317 -1.9083 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7513 0.0419 -0.7638 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7479 1.2604 -2.6001 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9374 0.6776 -1.8305 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9715 -1.4269 -0.9768 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1102 1.2927 -0.4383 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2893 0.6620 0.3030 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6899 -2.1311 -1.3140 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4404 1.2389 1.7016 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1485 -3.1879 -0.6885 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8662 -3.8949 -1.0232 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1773 -3.7861 0.0932 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5081 -2.3422 0.4601 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4752 -2.2916 1.6146 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0514 2.2090 2.4447 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1499 1.9823 1.2395 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3676 2.6008 -0.2909 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4265 2.3054 -1.3686 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9070 0.7278 -0.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9739 3.0521 -1.5591 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5713 -0.0401 1.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4184 2.1038 2.2899 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1123 0.0002 -1.8049 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7294 0.6693 -1.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7011 0.7929 -3.5909 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9173 2.3310 -2.7690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8120 -0.4089 -1.7371 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8498 0.8412 -2.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6841 -1.5613 -1.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4343 -1.8763 -0.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2658 2.3743 -0.5308 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2021 1.1457 0.1577 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1458 -0.4223 0.3775 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2152 0.8296 -0.2593 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1558 -1.7376 -2.1784 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5430 1.0546 2.3010 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6130 2.3192 1.6638 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2906 0.7764 2.2126 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6855 -3.5935 0.1677 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0856 -4.9521 -1.2117 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4438 -3.4902 -1.9512 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1935 -4.3176 0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0896 -4.3089 -0.2205 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9682 -1.8420 -0.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3875 -1.7920 0.7651 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4579 -1.0015 2.6951 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 6 1 0 0 0 0 2 7 1 0 0 0 0 2 32 1 0 0 0 0 3 24 1 0 0 0 0 3 56 1 0 0 0 0 4 24 2 0 0 0 0 5 6 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 7 10 1 0 0 0 0 7 27 1 0 0 0 0 8 9 1 0 0 0 0 8 28 1 0 0 0 0 8 29 1 0 0 0 0 9 11 2 3 0 0 0 9 30 1 0 0 0 0 10 12 2 3 0 0 0 10 31 1 0 0 0 0 11 13 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 16 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 18 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 16 42 1 0 0 0 0 17 19 1 0 0 0 0 17 43 1 0 0 0 0 17 44 1 0 0 0 0 18 20 2 3 0 0 0 18 45 1 0 0 0 0 19 46 1 0 0 0 0 19 47 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 21 22 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 23 1 0 0 0 0 22 52 1 0 0 0 0 22 53 1 0 0 0 0 23 24 1 0 0 0 0 23 54 1 0 0 0 0 23 55 1 0 0 0 0 M END > 3246903 > 1.4 > 2 67 142 27 128 112 16 24 154 116 146 79 160 74 118 140 41 58 42 17 135 51 106 62 34 148 3 99 143 164 130 132 121 136 30 141 162 64 32 23 149 35 66 87 45 76 104 150 57 155 7 26 75 88 127 13 158 20 4 43 1 110 63 144 93 11 55 84 31 159 126 145 138 46 107 70 5 119 69 124 56 85 137 12 47 68 103 50 22 156 98 61 131 83 117 114 96 77 39 157 44 33 89 40 163 71 38 92 147 94 122 82 95 86 152 54 80 153 90 120 52 21 115 14 161 111 113 102 125 37 19 49 18 129 73 36 139 72 81 53 8 25 15 78 59 29 6 48 105 151 101 28 65 60 133 100 9 91 108 134 10 123 109 97 > 29 1 -0.3 10 -0.29 11 -0.29 12 -0.29 13 0.14 15 0.28 18 -0.29 2 -0.68 20 -0.29 21 0.14 23 0.06 24 0.66 25 0.1 26 0.1 3 -0.65 30 0.15 31 0.15 32 0.4 33 0.15 34 0.15 4 -0.57 45 0.15 49 0.15 5 -0.05 56 0.5 6 -0.05 7 0.51 8 0.23 9 -0.29 > 14.6 > 9 1 1 acceptor 1 19 hydrophobe 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 3 3 4 24 anion 4 20 21 22 23 hydrophobe 5 11 13 14 16 17 hydrophobe > 24 > 2 > 1 > 0 > 3 > 0 > 1 > 1 > 00318B3700000002 > 12.3963 > 45.73 > 10816530 23 18052250996965790505 12100795 323 18120653801435849060 12128747 34 17975137535817062997 12467345 10 17417531302899409777 12539773 59 10461827274697197674 12788726 201 16465282503170864693 13165053 68 18272656771368330659 13402501 40 18261965054419664550 14251757 17 17896612673864465807 144659 39 17604705702781599164 20764821 26 18410847798212662662 238918 7 18333728035608284259 574716 61 17846492600485745975 86090 222 18187655669896392811 > 470.43 9.11 5.31 2.27 8.17 3.69 -0.17 -3.86 0.66 -3.99 1.58 1.98 -0.05 3.16 > 902.564 > 285.9 > 2 5 10 $$$$