70505335 -OEChem-03292405113D 40 40 0 1 0 0 0 0 0999 V2000 -0.5870 2.1704 -0.9923 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.1960 -2.8480 -0.7816 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4448 -2.1826 1.3691 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4276 0.4387 -0.0691 C 0 0 2 0 0 0 0 0 0 0 0 0 0.9511 -0.1693 -0.3761 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6065 -0.5107 -0.4148 C 0 0 2 0 0 0 0 0 0 0 0 0 2.1018 0.5414 0.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4513 -0.0975 0.0038 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9988 0.0546 -0.1722 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6281 0.5496 0.7409 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4208 -1.9085 0.1767 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2569 0.8030 0.9762 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0164 -0.1755 -1.0980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9517 -0.0617 0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5327 1.3212 1.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2922 0.3428 -0.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5503 1.0912 0.2730 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9643 0.6233 -0.1691 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2816 0.0175 -0.5233 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4570 0.6939 0.9958 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9827 -1.2185 -0.0631 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1351 -0.1629 -1.4580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5377 -0.6457 -1.5067 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1327 1.6027 0.0831 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9397 0.4852 1.4347 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4187 -1.1678 0.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6155 -0.0233 -1.0789 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4823 0.4398 1.8225 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6342 1.6271 0.5344 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4925 0.9811 1.7257 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8309 -0.7589 -1.9959 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0766 -1.1197 0.5985 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7353 1.8997 2.0955 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0849 0.1631 -1.5959 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5439 1.4937 0.4470 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0667 -3.7400 -0.3944 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8434 1.6821 -0.3824 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4681 0.1322 -1.5955 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3269 -1.0490 -0.2815 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0836 0.5250 0.0215 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 1 0 0 0 0 2 11 1 0 0 0 0 2 36 1 0 0 0 0 3 11 2 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 20 1 0 0 0 0 5 7 1 0 0 0 0 5 21 1 0 0 0 0 5 22 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 23 1 0 0 0 0 7 8 1 0 0 0 0 7 24 1 0 0 0 0 7 25 1 0 0 0 0 8 10 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 12 2 0 0 0 0 9 13 1 0 0 0 0 10 14 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 12 15 1 0 0 0 0 12 30 1 0 0 0 0 13 16 2 0 0 0 0 13 31 1 0 0 0 0 14 18 2 3 0 0 0 14 32 1 0 0 0 0 15 17 2 0 0 0 0 15 33 1 0 0 0 0 16 17 1 0 0 0 0 16 34 1 0 0 0 0 17 35 1 0 0 0 0 18 19 1 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 M END > 70505335 > 1 > 1 32 8 48 150 13 119 96 110 70 146 102 99 30 66 75 172 54 19 6 18 12 155 82 2 71 87 108 161 92 77 178 173 112 7 85 106 78 184 135 149 23 140 20 156 169 22 153 103 64 95 5 57 74 126 154 182 183 94 86 98 144 163 51 111 128 132 165 36 174 186 167 138 25 45 130 124 26 133 69 166 17 68 67 79 53 89 117 55 142 158 164 123 40 84 114 104 176 15 120 3 187 125 27 100 147 21 28 50 72 35 134 175 31 179 61 29 16 44 115 129 148 145 63 10 65 56 91 107 118 42 88 9 62 121 127 93 143 151 58 157 122 43 73 105 170 4 136 90 181 39 80 46 59 11 116 49 177 41 109 141 34 171 60 33 159 14 38 180 162 113 76 137 37 81 160 24 168 47 101 185 131 83 52 152 97 139 > 24 1 -0.23 10 0.14 11 0.66 12 -0.15 13 -0.15 14 -0.29 15 -0.15 16 -0.15 17 -0.15 18 -0.29 19 0.14 2 -0.65 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.5 37 0.15 4 0.23 6 0.2 9 -0.14 > 8 > 7 1 1 hydrophobe 1 19 hydrophobe 1 2 acceptor 1 3 acceptor 3 2 3 11 anion 5 5 7 8 10 14 hydrophobe 6 9 12 13 15 16 17 rings > 19 > 0 > 2 > 0 > 1 > 0 > 1 > 1 > 0433D37700000001 > 34.4963 > 35.581 > 10968037 39 18040434395425483204 11036077 3 18333732407690040107 11089746 13 17918272065395234288 11315181 36 18201439216175837184 11524674 6 17346595288279424734 12091667 2 16660642959840797365 12166972 35 14045734950600960610 12616971 3 16733267949935714158 12643181 29 18412824699367480938 13533116 47 18201153236031997970 13914758 101 15267073510300726570 14251764 18 18411415111604981946 14617045 38 18408604743453590594 15183329 4 18273214175812091042 15537594 2 17748820822438106354 15716309 27 12179843905660072744 17093844 174 18342454889889922986 19489759 90 17418375796127025472 200 152 11240001152692291315 20645477 56 18186514406469266436 220451 1 17821444678192248938 23035841 295 18333167263762204200 23198884 109 17988924474740083456 23402539 116 18201430394181135997 23559900 14 18058720442116459672 23622692 88 18187083962166960596 4073 2 18339641257051897994 5104073 3 18189329242605536216 59755656 215 18201725020912125126 59755656 520 18342451543266646927 6328613 192 18410859906169127008 7226269 152 18411699867937012201 > 385.21 17.39 1.89 1.09 36.69 1.03 -0.07 -4.32 0.29 -1.71 0.12 -0.89 -0.06 -0.36 > 751.751 > 235 > 2 5 10 $$$$