18127589 -OEChem-04192409153D 38 40 0 1 0 0 0 0 0999 V2000 4.3901 -3.4707 0.4852 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -1.7194 -0.0216 2.7763 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1094 1.2871 -0.8223 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4028 1.2986 -1.1540 O 0 0 0 0 0 0 0 0 0 0 0 0 0.1783 0.8176 1.1380 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0337 0.3472 0.2371 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.5092 -0.6992 0.5352 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2941 1.6011 0.2956 C 0 0 2 0 0 0 0 0 0 0 0 0 0.8480 1.2188 -0.0129 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4276 3.0832 0.6134 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1022 0.3612 -0.6260 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1590 0.4200 1.2156 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2402 -0.0894 0.7484 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3909 -0.2673 -0.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7786 -0.9324 -0.2164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4354 0.7131 -0.8365 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2645 -0.3412 2.1042 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7882 -1.8740 -0.0176 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4451 -0.2284 -0.6375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3141 -0.0020 -1.4473 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1215 -1.5220 -0.2281 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4589 -0.1920 -2.2131 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6290 -0.6353 -1.6064 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6021 -0.8724 -0.2415 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6258 1.0492 1.1862 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8078 3.3654 1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4699 3.3391 0.8305 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1208 3.6932 -0.2437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6745 0.8067 2.0252 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7386 -1.2101 -0.0618 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6931 1.7195 -1.1550 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0741 -0.6859 2.7328 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4831 0.0458 -0.8014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4046 0.3440 -1.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9188 -2.2453 -0.0774 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4398 0.0048 -3.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5332 -0.7904 -2.1837 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4884 -1.2194 0.2796 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 12 1 0 0 0 0 2 17 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 9 2 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 29 1 0 0 0 0 6 12 2 0 0 0 0 6 13 1 0 0 0 0 7 14 1 0 0 0 0 7 24 2 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 25 1 0 0 0 0 10 26 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 11 15 2 0 0 0 0 11 16 1 0 0 0 0 13 14 1 0 0 0 0 13 17 2 0 0 0 0 14 20 2 0 0 0 0 15 18 1 0 0 0 0 15 30 1 0 0 0 0 16 19 2 0 0 0 0 16 31 1 0 0 0 0 17 32 1 0 0 0 0 18 21 2 0 0 0 0 19 21 1 0 0 0 0 19 33 1 0 0 0 0 20 22 1 0 0 0 0 20 34 1 0 0 0 0 21 35 1 0 0 0 0 22 23 2 0 0 0 0 22 36 1 0 0 0 0 23 24 1 0 0 0 0 23 37 1 0 0 0 0 24 38 1 0 0 0 0 M END > 18127589 > 0.8 > 1 233 224 131 275 150 195 16 254 53 226 237 143 219 179 240 207 248 78 277 194 249 238 55 264 112 50 244 243 273 118 279 234 114 77 6 137 3 256 241 21 235 167 104 257 113 169 65 280 189 274 158 251 95 44 206 250 265 61 108 46 218 105 170 181 182 76 210 73 266 27 186 231 188 98 130 153 283 252 176 263 190 90 47 260 220 56 272 267 123 28 161 140 196 70 261 100 83 59 255 208 229 166 230 172 200 258 228 29 221 42 18 51 111 151 10 125 12 245 225 163 270 262 155 68 278 154 227 4 13 205 62 134 253 246 239 26 45 85 146 213 115 43 139 276 223 127 203 72 107 7 242 58 180 82 192 173 174 96 11 236 128 39 121 57 160 122 197 216 87 99 17 32 109 202 141 91 157 36 106 268 191 117 132 193 24 9 187 149 63 120 199 25 211 148 23 89 156 119 69 201 71 129 22 165 20 94 74 162 204 30 209 14 15 101 86 232 8 54 79 92 171 40 175 145 64 222 31 33 19 102 259 116 184 52 168 37 38 103 66 133 177 41 147 214 271 247 48 183 5 185 35 88 212 269 144 178 138 281 60 135 198 217 142 152 2 34 49 84 67 159 110 75 80 136 164 215 93 124 97 282 81 126 > 33 1 -0.18 11 0.08 12 0.44 13 0.17 14 0.36 15 -0.15 16 -0.15 17 -0.11 18 0.18 19 -0.15 2 -0.08 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 0.16 29 0.37 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 4 -0.57 5 -0.49 6 -0.57 7 -0.62 8 0.34 9 0.57 > 6 > 7 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 acceptor 5 2 6 12 13 17 rings 6 11 15 16 18 19 21 rings 6 7 14 20 22 23 24 rings > 24 > 0 > 1 > 0 > 0 > 0 > 1 > 3 > 01149AE500000001 > 60.3436 > 35.528 > 10429389 16 17459466637406496854 10447042 23 18410014317376080878 105312 117 15719111366362810163 10591671 39 14996286933827081875 106641 1 16558745733491840664 10753850 27 17632574972597199635 10835480 77 17386295397568008668 12166972 35 17846495954301732432 12236239 1 17632583763825880281 12596602 18 17060339600645918866 12616971 3 17632588183932757905 13533116 47 17988639739825458888 13668630 136 18343024397488505887 14251752 14 15936404537956011872 14347332 77 18272367542984289513 14931854 50 17604439479634851858 15119646 104 18342181020720323867 15183329 4 17313380097922447113 15188451 53 16917347021824964172 17134984 74 18410289250638168842 17349148 13 17561089115530581501 17857418 61 17917713508676177453 18222031 100 17917718989587554420 18681886 176 15410062918808777072 19315092 285 17916858003464237034 20028762 73 17203611488762000878 20567600 247 18342170094408074831 20621476 91 15267054852957355311 20645477 70 18261116287725599480 21285901 2 17676204641885675014 2132832 1 17561089119826251177 21728266 224 17131836439094554201 21792934 111 14549022092222758243 22061861 79 18259984881428103263 2215653 11 17967814954918800234 22393880 68 17822008765404928635 23559900 14 17822295733428694676 23569914 152 17467881122953837503 3004659 81 17346601914944424365 312425 54 14261086362995133023 314194 84 18412553089534776706 3472631 163 14490481901988144974 34797466 226 17095531733302765661 351380 3 17775286062248390006 3729539 64 18335698313243258347 3882209 13 16957010624525575650 4015057 19 18335710476215971161 4098825 35 18335983082944759277 439807 62 17915734483217371471 46194498 28 17024898049841091008 5104073 3 15194721380744526819 5283384 97 18411418371896992982 559249 180 17275108323843940009 59682541 52 18335129895669277551 6443934 186 15338539652892690482 8988823 20 18343017822553003992 96874 4 17775277253334270103 > 472.95 18.44 2.3 1.92 5.46 0.41 0.73 9.6 -8.07 -4.87 0.38 3.2 0 -1.01 > 998.294 > 267.9 > 2 5 10 $$$$