91740913 -OEChem-09192620313D 49 52 0 0 0 0 0 0 0999 V2000 7.2493 -4.2216 0.9224 Br 0 0 0 0 0 0 0 0 0 0 0 0 -2.5405 2.3398 0.5771 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5104 0.8107 -0.8123 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5841 0.0254 -1.3820 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3821 -0.7093 -0.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6547 2.0265 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3808 2.4367 0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5315 1.4251 -0.1957 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1928 0.4389 -0.8249 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4862 -1.5701 -0.9196 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2595 -2.3371 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8038 2.7871 0.0611 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0099 1.3870 -0.0067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2445 3.6654 0.8918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8276 0.2754 -0.4845 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6442 4.0023 0.7330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1021 -0.8528 0.3057 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3852 4.4367 1.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3269 -3.2205 -0.4693 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9024 -1.8919 -0.2260 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3347 0.3774 -1.7801 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6000 -0.9723 1.6118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4046 -1.7723 -1.5321 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1217 -0.6444 -2.3029 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1770 -3.0200 0.5641 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8829 -2.1003 2.3826 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6699 -3.1221 1.8599 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2247 0.7015 -1.9596 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1436 -0.6879 -2.0884 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8265 0.0051 0.3999 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7056 -1.3442 0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1130 -0.4952 -1.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0431 -2.2798 -1.6289 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1758 -0.9331 -1.4867 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7194 -1.6283 0.8540 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5618 -2.9501 0.7385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7878 2.4593 -0.2565 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7242 4.0276 1.2221 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5166 4.6176 0.9378 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2863 5.3855 1.6636 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8997 -3.9601 -1.1521 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0880 -2.6358 -0.9932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1234 1.2500 -2.3934 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9830 -0.1973 2.0600 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0219 -2.5588 -1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5162 -0.5644 -3.3117 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7899 -3.8309 0.1760 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4888 -2.1805 3.3915 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8897 -3.9999 2.4606 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 13 2 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 9 1 0 0 0 0 4 5 1 0 0 0 0 4 28 1 0 0 0 0 4 29 1 0 0 0 0 5 10 1 0 0 0 0 5 30 1 0 0 0 0 5 31 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 7 8 1 0 0 0 0 7 14 2 0 0 0 0 8 9 2 0 0 0 0 8 13 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 19 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 16 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 14 18 1 0 0 0 0 14 38 1 0 0 0 0 15 17 1 0 0 0 0 15 21 2 0 0 0 0 16 18 2 0 0 0 0 16 39 1 0 0 0 0 17 20 1 0 0 0 0 17 22 2 0 0 0 0 18 40 1 0 0 0 0 19 41 1 0 0 0 0 19 42 1 0 0 0 0 20 23 1 0 0 0 0 20 25 2 0 0 0 0 21 24 1 0 0 0 0 21 43 1 0 0 0 0 22 26 1 0 0 0 0 22 44 1 0 0 0 0 23 24 2 0 0 0 0 23 45 1 0 0 0 0 24 46 1 0 0 0 0 25 27 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 91740913 > 1 > 1 106 47 130 146 173 3 141 154 183 67 117 48 80 66 119 18 94 102 103 88 73 156 77 176 36 90 107 169 124 30 99 93 53 114 33 58 115 177 133 171 10 157 25 81 180 139 167 16 170 134 149 150 122 162 174 44 68 71 69 165 34 182 64 41 168 160 123 52 54 109 172 140 7 136 76 113 131 95 31 79 184 166 101 142 178 135 148 59 29 78 96 8 26 153 120 126 27 38 4 152 63 28 163 155 132 17 129 121 21 22 70 51 105 15 89 164 49 92 127 179 159 86 128 82 74 87 40 75 144 97 181 37 125 14 137 98 5 55 110 62 42 100 12 91 143 158 116 43 83 57 138 6 108 11 118 151 161 45 65 104 19 56 24 9 84 32 46 111 72 85 2 175 50 147 60 23 61 35 112 20 145 13 39 > 33 1 -0.23 12 -0.15 13 0.57 14 -0.15 15 0.09 16 -0.15 18 -0.15 19 0.23 2 -0.57 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 0.05 32 0.15 37 0.15 38 0.15 39 0.15 4 0.26 40 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 6 -0.15 8 -0.09 9 -0.3 > 7 > 7 1 1 hydrophobe 1 2 acceptor 1 3 cation 5 3 6 7 8 9 rings 6 15 17 20 21 23 24 rings 6 17 20 22 25 26 27 rings 6 6 7 12 14 16 18 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 0577DAF100000001 > 65.3133 > 35.64 > 10074138 170 17839753560596740064 105312 117 7853270070035789122 11488393 25 18266461086958140416 12107183 9 18128282054870705569 12788726 201 17977377231604942000 13140716 1 18200604613377585824 13911987 19 17474950308474433533 14659021 117 18121775037598863746 14844126 61 18126843802902939886 18393751 57 11599707511301007445 19315092 285 16557878239469961935 20693207 138 18187361086346893487 21033650 10 16588289614772060005 21796203 349 18054540069038237930 22956985 138 18338232778092691640 23559900 14 18041837428033764693 25025965 108 17841122495618907854 3044373 233 18118703220690427810 32027 91 18409444812548698507 3504750 166 17469875590488109106 4461854 278 16100257398549291082 484985 159 18188504475477239947 5486654 36 18338527351933470209 613672 6 18270966726489625358 6431902 208 18336831888452162406 9709674 26 18337104691704701493 > 550.74 12.97 6.19 1.8 21.78 3.19 0.08 -22.37 -0.76 6.62 3.43 -2.2 -0.99 0.96 > 1191.154 > 311 > 2 5 10 $$$$