58797754 -OEChem-04232408053D 32 34 0 0 0 0 0 0 0999 V2000 5.7030 -2.7446 0.6594 Br 0 0 0 0 0 0 0 0 0 0 0 0 -3.9221 1.2895 0.8855 S 0 0 0 0 0 0 0 0 0 0 0 0 0.8380 -0.2966 -0.5139 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6850 -0.8290 -0.3723 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.6401 0.5485 0.7416 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8589 0.8607 -0.0054 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3670 0.8468 0.1540 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5160 -0.4532 -0.4939 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6480 -0.0190 0.7358 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0349 -0.0061 0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6992 0.3083 0.1680 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3014 -0.7847 -0.4625 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3071 0.4924 0.1636 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4570 1.7535 -0.8950 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0922 -1.5486 -1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4789 -1.7256 -1.1195 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6329 0.8867 -0.3020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8439 1.7667 -1.0431 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8789 -0.9462 1.3803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1145 0.2060 0.3113 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5061 0.3948 0.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1403 0.8140 1.2280 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9606 1.7706 -0.2780 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1791 -0.7112 1.4314 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9166 1.3621 0.6776 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8556 2.4433 -1.4811 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4660 -2.2775 -1.6361 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9185 -2.5849 -1.6180 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7121 0.9070 -0.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3095 2.4612 -1.7362 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5678 -0.9819 2.4287 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9427 -0.6944 1.3410 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 11 1 0 0 0 0 2 20 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 4 12 1 0 0 0 0 4 20 2 0 0 0 0 5 21 3 0 0 0 0 6 7 1 0 0 0 0 6 9 2 0 0 0 0 6 14 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 13 2 0 0 0 0 8 15 1 0 0 0 0 9 10 1 0 0 0 0 9 24 1 0 0 0 0 10 17 2 0 0 0 0 10 19 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 16 1 0 0 0 0 13 25 1 0 0 0 0 14 18 2 0 0 0 0 14 26 1 0 0 0 0 15 16 2 0 0 0 0 15 27 1 0 0 0 0 16 28 1 0 0 0 0 17 18 1 0 0 0 0 17 29 1 0 0 0 0 18 30 1 0 0 0 0 19 31 1 0 0 0 0 19 32 1 0 0 0 0 20 21 1 0 0 0 0 M END > 58797754 > 0.6 > 1 168 108 199 22 184 229 15 139 149 131 78 167 130 40 239 215 268 163 4 175 133 65 70 153 220 158 155 27 152 20 44 216 43 236 162 148 143 181 146 161 253 62 114 83 223 121 251 138 69 132 172 75 169 211 209 115 42 135 3 66 85 74 41 94 33 112 64 97 71 186 267 195 225 5 164 60 68 26 67 171 45 150 200 2 129 17 141 154 177 194 271 179 21 183 59 72 35 12 243 160 51 11 91 61 88 263 208 103 140 173 49 30 92 252 144 193 47 118 272 241 50 73 9 180 31 203 107 110 159 111 134 142 109 79 23 212 226 29 157 100 126 145 190 84 101 116 63 82 16 99 119 206 39 123 136 120 224 201 174 189 19 147 176 188 214 218 28 55 261 46 102 34 117 274 191 219 137 210 237 122 36 270 232 204 125 37 273 202 113 248 178 124 213 165 8 240 231 127 244 106 98 32 205 259 242 151 90 166 185 86 262 245 221 38 13 7 255 217 269 104 10 56 264 258 87 260 105 230 57 247 52 96 266 254 227 198 187 53 207 182 80 25 54 246 222 265 6 234 238 235 93 250 81 58 249 257 14 156 233 192 228 256 95 170 77 24 18 76 128 196 89 197 48 > 28 1 -0.23 10 -0.14 11 0.04 12 0.23 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 0.37 2 -0.08 20 0.4 21 0.54 24 0.15 25 0.15 26 0.15 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 4 -0.57 5 -0.56 6 -0.14 7 0.42 8 0.08 9 -0.15 > 4 > 7 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 5 2 4 11 12 20 rings 6 6 9 10 14 17 18 rings 6 8 11 12 13 15 16 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 03812EBA00000001 > 50.4858 > 35.593 > 10554248 39 18411973654884788516 11638347 137 17894919516843010171 11646440 116 16916797305277757817 11796584 16 17917151701891302926 12107183 9 18050567340105459600 12236239 1 18408602590962656333 12390115 104 17202222750221702921 12516196 113 14129059231524466901 12596602 18 17968100862787245961 12616971 3 18335413590975385598 13167372 99 18335985285488009193 13533116 47 18334293163315619120 13551218 46 18410289169059884590 13785724 45 18051415059561058342 14251764 18 18341330071433786148 14341114 176 17603304864405402532 15183329 4 18059863865088760884 15250474 111 18269260426330406726 15301273 46 16370721518285119015 1577012 14 18412825819509569357 17844677 252 16805318877704396412 18006028 8 12901545767668795119 1813 80 17676771981522383366 19489759 90 17132117952646939953 20281389 69 18412544314653223497 20554085 129 16343696595747269215 20645477 70 17822285787244039474 21033648 29 14907899358185144858 21049683 271 8646472039032779623 21267235 1 18260546676810794914 21315763 178 18271514386733609406 21365058 113 16443354126866165774 220451 1 18408886269600494454 2303208 19 16298104276538090554 23081809 10 18341890835528532855 23198884 109 13901916596636901651 23402539 116 17632572782143052861 23559900 14 17131549552153452888 25147074 1 18272922830695151023 2838139 119 18130779050162411733 3004659 81 18343871000752644086 345986 75 18190161418267795576 34797466 226 14851894655656919950 3545911 37 17847067683495022733 4072396 5 17632576037627906478 4073 2 17969508276409946298 5104073 3 18269832180438543266 5281201 14 16805594868450767388 5385378 56 17774453685234630551 542803 24 18334575775920833228 573450 72 18201431515183411382 59755656 215 17560814207463979876 59755656 520 18187362164816837587 > 426.13 18.36 1.99 1.12 8.78 0.83 -0.02 0.52 5.41 -3.25 -0.28 -0.36 0.13 -2.5 > 899.064 > 244.8 > 2 5 10 $$$$