11169518 -OEChem-05082403103D 60 64 0 1 0 0 0 0 0999 V2000 0.7730 5.6917 -2.5925 Br 0 0 0 0 0 0 0 0 0 0 0 0 8.4289 -1.9618 -0.2767 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.0937 2.3105 1.2760 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0884 1.3809 1.0096 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.1580 -3.6472 -1.8374 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1676 -2.6802 -1.9042 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.9504 1.5038 1.0784 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9660 -0.8741 1.4367 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3429 -0.4819 0.2583 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2305 -2.1157 1.4728 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5970 -4.3758 -3.5270 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.6316 -0.3130 0.6869 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5034 4.4739 -0.5491 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8116 1.1071 0.0777 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.8779 -0.9269 1.2697 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6186 -1.0587 0.7992 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.8878 -1.0960 0.0670 C 0 0 1 0 0 0 0 0 0 0 0 0 0.8936 -2.4395 0.1424 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4316 -2.1709 -0.8654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1841 -2.7431 -0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1316 0.4116 1.9803 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6254 -0.8456 1.9335 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3151 -1.3351 0.5458 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3752 -3.5713 -2.4641 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8873 -2.3352 1.2965 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4726 -0.9916 0.8356 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9734 2.4127 0.7730 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6328 0.2755 0.9929 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6230 3.5032 -0.1482 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0191 0.0898 0.5416 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4130 3.7535 -0.7569 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7558 -1.0731 0.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5715 4.9154 -1.5516 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8735 5.3400 -1.4043 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0362 -0.7436 -0.0122 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0431 0.6109 -0.2625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0572 -1.7285 2.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7972 -0.2962 0.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8837 -0.1796 -0.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8602 -2.4368 -0.3743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9243 -3.2257 0.9066 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4701 0.5647 2.8359 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1458 0.4237 2.3937 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5338 -1.6321 2.6905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4838 0.1148 2.4333 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6109 -4.2531 -2.0918 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0199 1.6496 0.7029 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4358 -1.7730 1.4228 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2824 0.3718 -0.2805 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4024 -3.2032 1.7195 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9025 -5.0302 -3.8738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4788 -4.3600 -4.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6949 0.5564 0.1663 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4983 -0.6474 1.0956 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4696 4.5423 -0.2597 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4943 3.1739 -0.6528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5329 2.0755 -0.0021 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4248 -2.0592 0.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4099 6.1775 -1.8286 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8095 1.2673 -0.6511 H 0 0 0 0 0 0 0 0 0 0 0 0 1 33 1 0 0 0 0 2 35 1 0 0 0 0 3 27 2 0 0 0 0 4 28 2 0 0 0 0 5 20 1 0 0 0 0 5 24 1 0 0 0 0 5 46 1 0 0 0 0 6 19 1 0 0 0 0 6 24 2 0 0 0 0 7 21 1 0 0 0 0 7 27 1 0 0 0 0 7 47 1 0 0 0 0 8 22 1 0 0 0 0 8 28 1 0 0 0 0 8 48 1 0 0 0 0 9 23 1 0 0 0 0 9 26 1 0 0 0 0 9 49 1 0 0 0 0 10 25 1 0 0 0 0 10 26 2 0 0 0 0 11 24 1 0 0 0 0 11 51 1 0 0 0 0 11 52 1 0 0 0 0 12 26 1 0 0 0 0 12 53 1 0 0 0 0 12 54 1 0 0 0 0 13 29 1 0 0 0 0 13 34 1 0 0 0 0 13 55 1 0 0 0 0 14 30 1 0 0 0 0 14 36 1 0 0 0 0 14 57 1 0 0 0 0 15 16 1 0 0 0 0 15 17 1 0 0 0 0 15 21 1 0 0 0 0 15 37 1 0 0 0 0 16 18 1 0 0 0 0 16 22 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 23 1 0 0 0 0 17 39 1 0 0 0 0 18 20 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 19 20 2 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 25 2 0 0 0 0 25 50 1 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 30 32 2 0 0 0 0 31 33 1 0 0 0 0 31 56 1 0 0 0 0 32 35 1 0 0 0 0 32 58 1 0 0 0 0 33 34 2 0 0 0 0 34 59 1 0 0 0 0 35 36 2 0 0 0 0 36 60 1 0 0 0 0 M END > 11169518 > 1 > 1 53 168 143 170 138 56 88 101 43 23 114 165 155 60 162 145 164 55 108 71 39 104 100 157 97 149 171 95 6 129 68 107 123 76 62 44 127 74 131 126 152 94 87 86 121 113 117 154 13 75 91 32 37 31 57 153 59 177 133 54 84 151 146 128 139 26 90 112 120 50 81 176 66 25 22 80 111 116 172 163 158 7 67 119 12 73 16 166 134 148 30 63 10 167 77 47 99 161 72 61 35 14 144 20 137 36 5 109 70 169 21 82 142 85 96 79 27 141 159 65 110 4 52 83 69 135 38 40 17 105 42 46 78 24 160 179 51 19 106 18 49 124 173 103 8 92 34 156 122 174 118 102 125 58 140 93 147 2 150 33 11 115 175 28 15 64 136 9 178 132 89 45 3 29 48 41 130 98 > 49 1 -0.06 10 -0.57 11 -0.88 12 -0.88 13 0.03 14 0.03 17 0.36 18 0.18 19 0.05 2 -0.06 20 -0.33 21 0.3 22 0.3 23 -0.33 24 0.27 25 0.08 26 0.27 27 0.71 28 0.71 29 -0.24 3 -0.57 30 -0.24 31 -0.15 32 -0.15 33 0.06 34 -0.3 35 0.06 36 -0.3 4 -0.57 46 0.27 47 0.37 48 0.37 49 0.27 5 0.03 50 0.15 51 0.4 52 0.4 53 0.4 54 0.4 55 0.27 56 0.15 57 0.27 58 0.15 59 0.15 6 -0.57 60 0.15 7 -0.73 8 -0.73 9 0.03 > 9.8 > 21 1 1 hydrophobe 1 11 donor 1 12 donor 1 13 cation 1 13 donor 1 14 cation 1 14 donor 1 2 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 1 8 donor 1 9 donor 4 5 6 11 24 cation 4 9 10 12 26 cation 5 13 29 31 33 34 rings 5 14 30 32 35 36 rings 5 5 6 19 20 24 rings 5 9 10 23 25 26 rings 6 15 16 17 18 19 20 rings > 36 > 3 > 0 > 0 > 0 > 0 > 1 > 81 > 00AA6EEE00000001 > 40.952 > 106.763 > 11297750 10 17550136687677347943 11445158 3 18050567649512468903 12522641 126 17613719641072239503 12522641 33 17902503788938412757 12788726 201 18040989614295458265 13690498 29 18411419506232251664 13761468 95 18117265970478392236 14294032 229 18191030001677486400 14856354 85 18260555553564762803 14955137 171 18191028004675286363 15198563 99 18261108543731474821 15276724 80 18340767139520460260 15444296 9 18131358479467225814 15775530 1 17838341779081781403 15961568 22 18335987480505876241 18603816 31 15339112434400863766 19611394 137 17897180206838585283 19958102 18 18060415799131829590 21033648 144 18123474864910271776 21927370 108 18115327643068281569 23559900 14 17059767957816250170 23576562 1 18119513583073542703 24771293 8 18269843022144507769 25019877 29 17561092422898363703 44249763 50 18341316826957951808 50677037 204 18195517328280069360 508180 173 17758352552937102863 57527306 92 18040432221913412551 57527452 28 17346592002950923415 6608658 132 18337091424080933662 70251023 43 16977849019397324351 > 691.2 14.51 7.58 2.29 32.03 13.34 -1.86 -7.73 3.58 -7.09 -7.8 -1.48 -1.48 -0.21 > 1483.023 > 389.3 > 2 5 10 $$$$