3243223 -OEChem-04272400223D 46 48 0 0 0 0 0 0 0999 V2000 3.2126 -1.1443 2.0173 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.0683 -0.9263 -1.7338 O 0 0 0 0 0 0 0 0 0 0 0 0 1.0362 1.5644 1.2494 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.2418 -0.6770 -0.0030 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1212 -1.9434 -0.4519 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7782 1.1173 -0.8062 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.9826 1.3722 0.1483 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7438 1.6100 -0.3266 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4760 -0.2581 0.6186 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0896 0.9141 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2027 0.1888 2.0722 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5541 -1.3679 0.6866 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1258 0.0758 -0.2064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2209 -0.7508 -0.8267 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8810 -1.9809 -0.9553 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9196 -0.2398 -1.1798 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4766 1.7948 -1.0895 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8076 1.8349 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4187 1.6283 0.0838 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8567 1.5114 0.5905 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7635 0.3375 0.3359 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5391 -0.8923 0.9421 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8378 0.5188 -0.5273 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4017 -1.9572 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7004 -0.5461 -0.7875 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4825 -1.7840 -0.1830 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0666 1.1983 0.2297 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4675 1.8138 -0.1557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2357 0.6407 -1.2308 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5624 1.0743 2.1290 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1367 0.4431 2.5873 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7137 -0.6090 2.6437 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4716 -1.0056 1.1647 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8246 -1.7237 -0.3146 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2028 -2.2314 1.2639 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5222 -2.9030 -1.3895 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9159 1.3796 -2.0025 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3021 2.8662 -1.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5452 2.8797 0.0598 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5067 1.5340 1.6280 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4269 2.4417 0.4710 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9599 1.7051 -1.3147 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0184 1.4766 -1.0075 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2456 -2.9283 1.1446 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5414 -0.4116 -1.4615 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1540 -2.6131 -0.3860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 16 2 0 0 0 0 3 19 2 0 0 0 0 4 5 1 0 0 0 0 4 9 1 0 0 0 0 4 13 1 0 0 0 0 5 15 2 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 7 13 1 0 0 0 0 7 18 2 0 0 0 0 8 19 1 0 0 0 0 8 20 1 0 0 0 0 8 42 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 14 2 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 15 36 1 0 0 0 0 17 19 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 39 1 0 0 0 0 20 21 1 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 21 22 1 0 0 0 0 21 23 2 0 0 0 0 22 24 2 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 3243223 > 0.8 > 5 52 124 108 101 186 4 34 187 201 235 177 200 182 35 130 77 175 193 69 58 82 99 133 174 71 122 20 204 159 167 78 220 59 194 148 40 44 56 136 46 247 57 244 242 229 255 173 138 93 210 41 179 100 7 126 170 150 145 178 37 225 3 88 83 1 245 50 27 165 232 36 72 218 9 199 223 106 140 168 158 32 73 219 48 141 254 21 241 213 243 38 31 155 146 118 26 249 113 176 84 125 163 226 132 236 185 160 198 92 147 134 237 189 256 30 149 109 25 164 154 66 240 212 116 162 102 6 105 85 131 90 161 53 250 64 127 137 29 203 227 74 228 18 115 96 24 221 234 209 54 230 19 65 251 112 196 202 197 94 157 47 121 239 169 152 75 11 42 15 60 238 208 233 139 49 171 206 188 252 16 95 68 172 111 253 156 207 39 79 22 195 129 70 117 86 246 13 98 51 87 17 192 103 61 142 190 12 248 55 2 107 10 80 28 14 214 217 153 215 63 144 181 211 89 43 104 231 119 81 166 216 222 205 45 114 110 128 224 191 8 183 120 180 91 97 123 184 33 76 143 135 67 62 151 23 > 30 1 -0.18 13 -0.03 14 -0.09 15 0.14 16 0.72 17 0.36 18 0.45 19 0.57 2 -0.57 20 0.44 21 -0.14 22 0.18 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 36 0.15 39 0.06 4 0.31 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.71 6 -0.42 7 -0.58 8 -0.73 9 0.26 > 6 > 8 1 2 acceptor 1 3 acceptor 1 5 acceptor 1 8 donor 4 9 10 11 12 hydrophobe 5 4 5 13 14 15 rings 6 21 22 23 24 25 26 rings 6 6 7 13 14 16 18 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 00317CD700000005 > 60.0728 > 40.715 > 10299344 5 18409173208070855238 10319926 262 16917353670687669567 10692045 39 16056328232458406430 10928967 22 18189596329157338578 11524674 6 17203607090689044431 11991303 11 17026262307495902029 12107183 9 18273220789645235921 12422481 6 18273217469445274215 12592606 108 18411135857833342639 12596602 18 17917147320391307594 12633257 1 17775004626116412281 13533116 47 18334859475817573908 13551218 46 18412543214814158327 13690498 29 18114460059643223748 14251758 9 17775564238763907722 14251764 18 18202285843949405949 14251764 30 17967813842744226282 14341114 176 18411136961101730924 14347424 109 17632855331077885040 14420673 8 18343023263801840366 14466204 15 17203337697439623313 14528608 73 10881397630295789114 14617045 38 17822010913067917898 14767858 380 10809345572391701641 14840074 17 18261110772603021639 15183329 4 18202002122799705938 15348495 7 16415189126744354202 15537594 2 18260261958511582450 1813 80 17530679922589238140 19438510 23 14691472533525842443 1979834 28 17203612554372838934 20157964 124 9583525317513980916 20554085 129 16486979466954049751 20715895 44 10735879474004552154 21033648 29 14908189646049897744 21267235 1 18410859846012425188 21315763 76 11167940255830190466 22950370 63 18409445891117772012 235170 7 15285629955353154094 23522609 53 18194152726601738468 23559900 14 18270671086336219113 23569917 315 18272373126948852839 2838139 119 10952054433160600107 3117164 225 18059852925875441529 312425 54 18060415850280767842 345986 75 18270388404863562928 3472631 163 9799690407240915944 34797466 226 13551195459566326778 351380 3 18334292072072237330 3737641 26 18116146680436826178 4073 2 18192149519879325816 4325135 7 11097848605646147705 439807 62 17822006455086887418 44880168 125 17632290130503942614 46194498 28 16515686676141242644 465052 167 18411984659192438708 474 4 11671782702004770628 474113 269 18194400216541472331 5104073 3 17916868052959156673 513202 73 18187366476341373997 5207 217 11241973685074150572 54039377 194 18265897961560451942 57724786 102 15410315763738363864 999808 66 18041010530765057963 > 500.29 18.12 2.19 1.44 4.74 0 -0.4 7.57 -2.91 0.65 0.08 -0.27 0.3 -0.54 > 1065.234 > 280 > 2 5 10 $$$$