4829 -OEChem-09272320593D 45 47 0 1 0 0 0 0 0999 V2000 -5.0292 1.0875 0.1775 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6198 1.7558 -0.9119 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2929 -2.6972 -0.5309 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5995 1.0998 0.7308 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.6189 -0.9104 0.0998 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4515 0.5301 -1.1303 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3099 -0.4957 -0.3561 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.1474 -0.8907 0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8742 -0.1835 0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4333 -1.5050 -0.2798 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5711 1.0398 0.7289 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0255 -0.7677 -0.7786 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7380 2.6209 -0.1395 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4699 1.1177 -0.5615 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2291 2.5854 0.0762 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3924 1.6941 0.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1533 -0.1133 -1.1363 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3697 1.2569 -0.0022 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6386 0.4300 0.3827 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4961 -1.2021 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8107 0.8528 1.2386 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1087 -2.5560 0.2591 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3870 -0.4093 1.3306 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0174 -0.6911 -1.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0818 -3.6488 0.5527 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0179 -0.4106 -1.4090 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3688 -0.7241 1.6008 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9676 -1.9727 0.4674 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2273 1.4972 1.4633 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2637 -1.7248 -1.2338 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9511 2.9944 -1.1494 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2035 3.3246 0.5608 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8257 3.6003 -0.0178 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0388 2.2145 1.0923 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1966 2.6620 0.8228 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8216 -0.5671 -1.8631 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4656 -1.4643 0.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7176 1.4798 2.1182 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8899 -2.5761 1.0292 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6182 -2.7816 -0.6861 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7453 -0.7646 2.2929 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0725 -1.2625 -1.9234 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3101 -3.6851 -0.2237 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5719 -4.6267 0.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5855 -3.4770 1.5137 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 19 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 10 2 0 0 0 0 4 19 2 0 0 0 0 5 10 1 0 0 0 0 5 19 1 0 0 0 0 5 37 1 0 0 0 0 6 18 2 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 10 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 27 1 0 0 0 0 8 28 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 11 16 1 0 0 0 0 11 29 1 0 0 0 0 12 17 2 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 2 0 0 0 0 14 17 1 0 0 0 0 15 33 1 0 0 0 0 15 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 1 0 0 0 0 20 24 2 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 4829 > 1 > 1 170 230 43 66 154 246 111 61 108 285 116 15 211 264 278 248 143 215 253 40 18 271 31 251 173 120 95 123 91 110 59 286 255 137 257 92 36 165 114 11 272 234 168 193 35 117 244 138 148 57 65 146 197 163 107 203 288 291 58 130 293 157 261 132 46 23 292 283 38 41 181 6 226 221 50 80 24 287 63 77 90 141 124 202 275 220 225 118 126 179 206 145 101 16 162 161 167 151 284 25 153 277 276 20 222 74 96 4 9 236 214 282 19 142 133 219 51 76 49 175 196 267 256 180 270 260 209 8 87 178 135 79 182 89 22 99 224 250 189 194 279 191 208 122 85 263 217 187 32 102 13 29 241 28 231 200 160 239 33 198 243 147 268 183 26 229 210 125 98 247 52 204 156 88 273 81 72 186 56 10 176 67 171 228 105 139 82 192 233 199 188 27 177 252 240 5 83 150 75 104 93 155 54 113 14 269 100 121 290 136 78 44 166 60 17 289 37 245 249 223 149 235 185 21 232 212 131 109 86 238 184 128 94 258 119 103 259 12 48 47 218 34 190 172 68 115 237 39 281 140 227 2 280 207 84 205 254 73 274 64 69 134 262 53 265 159 201 213 3 127 106 45 55 174 169 71 152 158 266 164 62 30 7 216 97 129 242 195 112 144 70 42 > 32 1 -0.37 10 0.57 11 -0.15 12 -0.15 13 0.14 14 0.08 15 0.28 16 -0.15 17 -0.15 18 0.17 19 0.77 2 -0.36 20 -0.14 21 -0.15 22 0.14 23 -0.15 24 0.16 29 0.15 3 -0.57 30 0.15 35 0.15 36 0.15 37 0.37 38 0.15 4 -0.57 41 0.15 42 0.15 5 -0.49 6 -0.62 7 0.29 8 0.14 9 -0.14 > 7.6 > 8 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 5 donor 1 6 acceptor 5 1 5 7 10 19 rings 6 6 18 20 21 23 24 rings 6 9 11 12 14 16 17 rings > 25 > 0 > 1 > 0 > 0 > 0 > 1 > 6 > 000012DD00000001 > 60.9373 > 40.597 > 10498660 4 8862649245199404142 10554248 39 18261664978477555557 10638233 991 9007059063056615163 11719270 70 17775571944368033511 11991303 11 14562538418258035273 12107183 9 18268999682564455625 12236239 1 18411699932783189897 12422481 6 17704355467681713189 12633257 1 16056581167989221472 13533116 47 18410011057211112008 1361 2 18335700529525738514 13782708 43 18041277764052317975 13785724 45 18269562650372498518 13911852 28 18336544911510867570 13914758 101 18410294688557031881 14211702 104 18190746525620302035 14251764 18 18337953492958757092 14347424 109 18342453755676094184 15183329 4 18334857234039499549 15419008 42 17986111803938057269 15475509 8 16443063855226590509 16120349 21 18269841913029607760 1979834 28 17561084675172974358 20567600 75 18040430001600047813 21130935 74 18340769329542337867 21150785 3 11530487731231431065 21279426 13 18188481385263311333 21521721 280 9727635033785775493 21641784 216 14779536859999088375 21703447 108 16766182018853530303 23081809 10 18339083808487287909 23559900 14 18337950207714736793 23569943 247 17968652710203287019 3004659 81 18410580617114252060 3014965 18 18408319990799485885 345986 75 17988640762438943760 3472631 163 8790593828398717706 34797466 226 16009037215087463412 3680242 22 18341899588624668838 3886686 26 17265261969141113626 404807 14 17693385438351022914 4072396 5 17704076204597555973 4073 2 18117281569219011226 4197921 191 18338524135504813917 465052 167 18412548730016175836 5104073 3 18059022799445332849 531348 171 18409729561239398325 59755656 520 17386006209230415331 6299153 45 18341338786608544249 8509985 295 17846782948680735280 960060 61 17386010598270493948 9965369 4 18413110554904755129 > 490.77 19.87 3.02 1.04 15.93 1.35 0 8.83 3.44 -4.1 0.15 -0.83 -0.03 -1.17 > 1032.432 > 279.3 > 2 5 10 $$$$