1262634 -OEChem-05042416453D 42 45 0 0 0 0 0 0 0999 V2000 -8.2271 2.9850 -1.4430 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.0850 -0.4773 0.7659 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4243 0.5741 0.6736 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.9883 -2.1768 1.0766 O 0 0 0 0 0 0 0 0 0 0 0 0 1.6029 -0.1522 0.4623 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0482 -1.3589 -1.3079 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6942 -1.4443 -1.0519 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2860 -0.3348 -0.3508 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9442 -0.2379 -0.3041 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1466 -0.0425 -0.6518 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5698 -0.5816 -0.3903 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7654 0.6949 0.4645 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9573 -0.6434 -1.1420 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4469 -0.7147 0.0126 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5013 -0.0404 -1.0276 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6452 1.4437 1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7773 0.7236 1.5990 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4102 0.7039 -0.2629 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9871 1.4316 0.8524 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1673 -1.4784 -0.2959 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5849 -1.3864 0.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6260 0.0476 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1587 1.1324 -0.7779 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3752 -0.6725 0.8136 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4792 1.5081 -0.5315 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.6957 -0.2967 1.0601 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.2476 0.7936 0.3875 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8636 -1.2915 -2.0030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8448 -0.6012 -1.8916 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3095 2.0057 2.1075 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1753 1.6783 1.2449 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8317 0.9106 2.1083 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4630 0.2460 2.3039 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4605 0.7141 -0.5428 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7148 1.9997 1.4268 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8554 -2.5279 -0.2738 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1157 -1.1281 -1.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7939 0.2394 -1.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5548 1.6856 -1.4931 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0227 -1.5266 1.3723 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2953 -0.8525 1.7753 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2781 1.0731 0.5911 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 14 1 0 0 0 0 2 20 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 21 2 0 0 0 0 5 11 1 0 0 0 0 5 14 1 0 0 0 0 5 17 1 0 0 0 0 6 7 1 0 0 0 0 6 11 2 0 0 0 0 7 14 2 0 0 0 0 8 21 1 0 0 0 0 8 22 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 15 2 0 0 0 0 12 16 2 0 0 0 0 13 28 1 0 0 0 0 15 18 1 0 0 0 0 15 29 1 0 0 0 0 16 19 1 0 0 0 0 16 30 1 0 0 0 0 17 31 1 0 0 0 0 17 32 1 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 34 1 0 0 0 0 19 35 1 0 0 0 0 20 21 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 39 1 0 0 0 0 24 26 2 0 0 0 0 24 40 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 41 1 0 0 0 0 27 42 1 0 0 0 0 M END > 1262634 > 1 > 1 46 81 110 55 108 49 73 187 168 48 151 217 212 211 215 141 128 90 177 178 156 244 40 173 52 38 222 139 176 71 159 4 36 232 234 82 204 208 69 80 112 127 2 130 233 242 124 150 63 205 26 14 114 144 162 137 126 76 203 229 102 29 197 19 227 39 158 50 237 194 24 238 206 79 28 175 199 21 185 193 174 99 94 195 220 163 32 184 30 123 239 172 61 136 231 10 134 183 145 6 201 66 45 113 95 246 92 125 196 53 111 160 122 96 146 9 20 140 223 41 228 240 16 59 147 200 107 225 161 13 169 188 64 117 245 221 186 153 103 97 189 236 100 192 209 149 181 98 89 33 198 37 116 8 35 182 62 219 135 58 224 91 202 54 88 47 93 72 132 43 133 23 154 31 170 105 166 121 148 152 104 75 57 65 213 68 226 56 77 119 25 27 7 167 120 142 101 86 235 5 118 214 230 17 3 218 109 70 165 138 157 143 191 115 171 18 210 22 34 179 241 106 15 11 85 190 51 78 129 180 67 12 83 44 207 74 164 216 131 87 60 42 155 243 84 > 36 1 -0.11 11 0.19 12 0.14 13 -0.15 14 0.24 15 -0.15 16 -0.15 17 0.26 18 -0.15 19 -0.15 2 -0.29 20 0.29 21 0.57 22 0.12 23 -0.15 24 -0.15 25 0.11 26 -0.15 27 -0.15 28 0.15 29 0.15 3 -0.28 30 0.15 34 0.15 35 0.15 38 0.37 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 5 0.05 6 -0.34 7 -0.34 8 -0.55 9 0.14 > 6 > 10 1 1 hydrophobe 1 3 acceptor 1 4 acceptor 1 8 donor 3 5 6 11 cation 3 5 7 14 cation 5 3 9 10 12 13 rings 5 5 6 7 11 14 rings 6 10 12 15 16 18 19 rings 6 22 23 24 25 26 27 rings > 27 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0013442A00000001 > 56.2386 > 53.36 > 10 15 18187082849907574243 10299344 5 15502375646905985586 10533779 1 17532643535516624973 10625338 86 18335421258104308689 10835480 77 18201721751566501063 11181472 205 18113902620507239732 11315181 36 16343708759553405515 11409948 35 18264209120416846694 125118 31 18334859463460179908 12539765 74 18041288729389122774 12664476 115 18412263935768723937 12838862 33 17346307212233053810 13726171 33 18044654193033031217 14028597 1 16225757489304216752 14251764 18 15068622703652936394 14344974 52 18272646879826389829 14428016 248 17168153360095378788 14429380 56 16773792624130766624 14729087 3 18408885131602861917 14849402 71 15575010519019037582 150020 25 18272090482854066500 15142383 8 18411698799259755916 15152005 1 10949751013470835381 15183329 4 16558748997276731855 15350500 55 18335978676134175789 15461852 350 18202278143964737543 1577012 14 18410847763943101367 15979999 66 13326851140846798275 1754911 235 16988563498042169549 1818759 1 10231753414133790293 18335252 114 17346596379142945512 18681886 176 13110955418984048679 21033648 29 18270387412847228480 21150785 3 14692574320689413514 21756936 100 18113335319989649227 21781055 127 16951138266154520046 21792934 111 17775279449201462938 21792961 116 18059862723181263690 22288116 15 15626214746224535957 23559900 14 17131544046401057603 23569943 247 9941604382087563164 23576562 1 17202751747878445573 246663 6 8286202747048547074 255183 451 15911668744110740806 3004659 81 13686290267402049891 306946 40 17988911298229319416 3711267 37 18260277342816054765 4093350 32 18040429963309911170 4325135 7 16272214089408567840 437795 83 17703228408999532713 44802255 64 18130782344818871831 504579 68 14908183057575132219 5385378 56 17168137910687019858 54039377 194 13829841453790033053 5758199 1 16660363688192820587 58902169 19 15769770282022640200 59682541 35 11819278875551031516 6009941 240 18342741861945321970 6081469 158 18272376352621285036 636775 72 18261954051832343093 636775 8 14404892632202738709 6673363 416 18343295944036560493 6691757 9 17312823810492398971 9962374 69 12396590688266673971 9995097 26 10087634927274819090 > 533.78 31.46 1.92 1.3 9.1 0.83 -0.07 18.84 0.2 4.22 0.34 -0.64 0.16 3.38 > 1146.113 > 302.4 > 2 5 10 $$$$