52914807 -OEChem-05062400373D 64 67 0 0 0 0 0 0 0999 V2000 6.5152 -1.4875 2.0538 Br 0 0 0 0 0 0 0 0 0 0 0 0 1.0269 1.2040 -2.5367 O 0 0 0 0 0 0 0 0 0 0 0 0 2.0145 3.5868 1.3304 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7669 1.8924 -0.6338 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.7929 -3.4890 0.4817 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6873 0.4108 -1.1329 N 0 0 0 0 0 0 0 0 0 0 0 0 1.5165 2.4285 -0.6298 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9783 0.6698 1.1719 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4572 0.5543 0.0586 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9361 -0.7426 -1.9980 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2363 1.6418 0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6980 1.3368 -1.5071 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5059 3.4267 -0.9696 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2112 2.6424 0.5690 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3261 -1.9993 -1.4479 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8853 2.9348 -0.6924 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4479 -0.3755 0.4222 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9814 1.8012 2.0841 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1909 -0.2182 1.5953 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9575 0.8700 2.4264 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2479 2.5598 0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8151 2.8531 -1.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9495 -2.0709 -1.2341 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1357 -3.0965 -1.1538 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4704 2.0210 -0.1781 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5405 2.1029 0.8584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1077 2.3961 -1.4717 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1922 -4.3368 -0.4316 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3826 -3.2397 -0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5688 -4.2652 -0.6456 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8176 1.5438 0.0903 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2478 0.0922 1.5506 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5152 -1.2360 0.8551 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5864 -5.5870 0.1112 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4715 -2.2963 1.1853 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8671 -4.5285 0.7675 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0117 -0.8367 -2.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4982 -0.5695 -2.9892 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6193 3.6635 -2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6674 4.3660 -0.4281 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7077 -1.2149 -0.2071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8151 2.6454 2.7481 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5250 1.0090 3.3426 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5450 2.6297 1.4258 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5472 3.1404 -2.7421 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2999 -1.2315 -1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2061 -3.0718 -1.3373 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7897 1.8531 1.8854 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8158 2.3352 -2.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6911 -3.2829 -0.5635 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2091 -5.1148 -0.4239 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0470 0.8015 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2322 -0.0410 2.6375 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5083 -1.6056 1.1387 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5485 -1.0927 -0.2325 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1698 0.3599 1.7001 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6037 -5.5682 1.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4513 -5.7014 -0.2202 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1324 -6.4713 -0.2346 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4724 -1.9630 0.8827 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4671 -2.4942 2.2636 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8571 -4.2381 0.4619 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8826 -4.7740 1.8338 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1608 -5.4163 0.2011 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 12 2 0 0 0 0 3 14 2 0 0 0 0 4 31 2 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 9 1 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 7 12 1 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 8 56 1 0 0 0 0 9 11 2 0 0 0 0 9 17 1 0 0 0 0 10 15 1 0 0 0 0 10 37 1 0 0 0 0 10 38 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 13 16 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 15 23 2 0 0 0 0 15 24 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 19 2 0 0 0 0 17 41 1 0 0 0 0 18 20 2 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 20 43 1 0 0 0 0 21 26 1 0 0 0 0 21 44 1 0 0 0 0 22 27 2 0 0 0 0 22 45 1 0 0 0 0 23 29 1 0 0 0 0 23 46 1 0 0 0 0 24 30 2 0 0 0 0 24 47 1 0 0 0 0 25 26 2 0 0 0 0 25 27 1 0 0 0 0 25 31 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 28 29 2 0 0 0 0 28 30 1 0 0 0 0 28 34 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 32 33 1 0 0 0 0 32 52 1 0 0 0 0 32 53 1 0 0 0 0 33 35 1 0 0 0 0 33 54 1 0 0 0 0 33 55 1 0 0 0 0 34 57 1 0 0 0 0 34 58 1 0 0 0 0 34 59 1 0 0 0 0 35 60 1 0 0 0 0 35 61 1 0 0 0 0 36 62 1 0 0 0 0 36 63 1 0 0 0 0 36 64 1 0 0 0 0 M END > 52914807 > 1 > 1 96 84 202 75 101 19 192 14 85 167 63 181 131 103 82 211 47 210 168 195 95 150 203 56 157 93 135 111 138 83 61 173 110 116 36 127 126 117 170 44 99 42 51 100 132 165 86 108 196 198 201 134 106 191 200 146 162 219 178 164 183 67 130 112 87 32 212 137 188 171 161 140 124 187 118 159 69 59 70 148 180 49 98 206 115 220 175 190 5 158 185 91 141 48 172 94 128 77 142 189 89 37 54 17 45 123 35 46 143 34 205 62 208 105 197 207 74 199 184 204 16 144 71 153 154 81 92 125 11 133 119 156 33 78 13 155 53 122 182 57 213 72 151 114 139 177 60 3 186 76 215 9 136 27 66 26 104 15 79 147 163 23 52 194 222 50 64 216 145 41 65 109 39 120 209 6 176 107 24 68 25 58 30 4 29 214 193 169 55 97 31 102 218 149 160 121 152 80 20 113 40 129 73 166 22 43 12 217 174 38 8 21 2 88 18 179 28 90 7 221 10 > 47 1 -0.11 10 0.44 11 0.09 12 0.69 13 0.44 14 0.54 15 -0.14 16 -0.14 17 -0.15 18 -0.15 19 0.11 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 0.09 26 -0.15 27 -0.15 28 -0.14 29 -0.15 3 -0.57 30 -0.15 31 0.54 32 0.3 34 0.14 35 0.28 36 0.28 4 -0.57 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 50 0.15 51 0.15 56 0.37 6 -0.48 7 -0.42 8 -0.73 9 0.12 > 10 > 10 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 6 15 23 24 28 29 30 rings 6 16 21 22 25 26 27 rings 6 6 7 9 11 12 14 rings 6 9 11 17 18 19 20 rings > 36 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 03276A7700000001 > 94.7573 > 50.772 > 10439779 11 17548414164682717791 10794284 68 17685501245070626204 10864689 126 18048040671280648271 11443803 9 17823723991640416388 12422481 6 18341332283843084195 12758862 65 17773887384964216846 13561361 72 18410295847739265731 15399243 27 17969514860421407483 15444296 121 12075683278168870561 15444296 8 16298651790226128591 17909252 39 17978798908719463578 19611394 137 17331388780501495258 20764821 26 18191046653803139015 21133410 58 17831289877122657335 22440779 20 14971278274716565038 22956985 138 17617651065346327954 23572383 38 18336262337075289765 24941158 1 16485877751243167383 3552219 110 12893960082651700764 392239 28 17774706615494811856 4353968 344 10882232066071144632 437795 96 18409163278106973395 44426695 316 17412773939087460403 50080093 196 18053944232626252847 50150288 127 15541989015071802371 50742298 180 17898857009321248379 59444896 2 17462010074986684500 6176135 31 18339370751168505995 6376802 90 17251447700992828084 86090 222 18340215106561327610 > 708.39 14.4 7.02 2.15 16.08 8.76 0.05 5.47 10.41 2.56 -0.8 -1.99 -0.55 3.34 > 1510.203 > 402.1 > 2 5 10 $$$$