55892856 -OEChem-05062404303D 49 50 0 1 0 0 0 0 0999 V2000 6.5785 1.3801 0.1786 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.5149 0.7952 0.2079 S 0 0 0 0 0 0 0 0 0 0 0 0 3.5771 2.5799 0.2769 S 0 0 0 0 0 0 0 0 0 0 0 0 -6.4744 0.1849 -0.6939 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8729 0.9980 1.5998 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9935 -3.3165 -1.0615 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1386 2.7756 0.3655 O 0 0 0 0 0 0 0 0 0 0 0 0 4.4429 3.0498 1.3462 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6808 -1.8480 0.1605 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9603 2.2829 -0.4651 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.5349 -2.6429 0.1204 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.7617 -1.7949 0.1418 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0563 -0.2089 0.1817 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0460 -1.0078 1.2577 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6247 -1.7891 -0.9541 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5046 -3.6929 1.2409 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1932 -0.2146 1.2776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7719 -0.9962 -0.9342 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8515 -2.2645 -0.4436 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0128 -1.3509 -0.2893 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8972 0.8723 0.0446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8062 0.0157 -0.1015 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3105 -1.8609 -0.3311 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8631 2.9952 0.2375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8213 2.3662 -1.9413 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1948 0.3624 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4015 -1.0043 -0.1851 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1144 3.3342 -1.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5133 -3.2044 -0.8232 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6717 -1.0169 0.7422 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3841 -0.9945 2.1193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4172 -2.3950 -1.8321 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4259 -3.2302 2.2310 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4113 -4.3076 1.2264 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3573 -4.3599 1.1272 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3926 0.3944 2.1547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4274 -1.0020 -1.8004 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8013 0.4248 -0.1081 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4919 -2.9232 -0.4718 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8893 2.5771 -0.0320 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8813 4.0545 -0.0381 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9989 2.9421 1.3212 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7127 3.4124 -2.2445 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9442 1.8082 -2.2799 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7170 1.9792 -2.4343 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4061 -1.4183 -0.2191 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8666 4.3972 -1.1869 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1891 3.2234 -1.3707 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5744 2.8762 -2.0710 H 0 0 0 0 0 0 0 0 0 0 0 0 1 26 1 0 0 0 0 2 4 2 0 0 0 0 2 5 2 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 7 2 0 0 0 0 3 8 2 0 0 0 0 3 21 1 0 0 0 0 3 28 1 0 0 0 0 6 19 2 0 0 0 0 9 11 1 0 0 0 0 9 19 1 0 0 0 0 9 30 1 0 0 0 0 10 24 1 0 0 0 0 10 25 1 0 0 0 0 11 12 1 0 0 0 0 11 16 1 0 0 0 0 11 29 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 17 1 0 0 0 0 14 31 1 0 0 0 0 15 18 2 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 19 20 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 22 1 0 0 0 0 21 26 2 0 0 0 0 22 38 1 0 0 0 0 23 27 2 0 0 0 0 23 39 1 0 0 0 0 24 40 1 0 0 0 0 24 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 26 27 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 55892856 > 0.8 > 1 270 223 123 282 89 193 274 52 214 208 50 41 236 212 101 51 289 261 202 207 67 21 242 103 260 105 151 156 118 224 258 266 145 85 275 28 44 114 132 178 111 246 182 238 154 74 252 133 113 196 233 86 49 141 281 138 195 190 83 188 203 174 259 148 199 239 197 135 81 128 198 185 204 257 284 280 180 16 235 229 17 164 27 225 150 181 120 137 241 48 115 272 172 77 179 88 210 38 98 231 146 131 222 263 112 144 157 100 24 75 140 168 256 209 186 159 271 55 192 288 65 64 136 153 205 117 149 11 39 15 200 262 191 29 82 213 220 175 227 160 143 37 102 31 285 171 173 79 35 290 18 129 126 183 211 34 121 217 253 3 40 94 166 97 91 167 6 134 122 247 169 283 119 273 70 78 26 110 139 66 240 162 19 93 4 189 5 187 33 206 218 20 36 249 32 184 99 43 265 267 54 216 286 264 109 287 58 221 87 13 201 163 279 2 254 244 92 194 104 248 158 53 226 142 95 125 161 230 251 63 234 165 106 176 269 96 69 276 255 80 62 130 124 232 60 57 76 47 116 9 71 84 46 127 228 237 30 215 152 42 56 250 268 243 73 23 72 245 45 277 61 155 170 7 108 68 25 278 12 22 177 219 59 90 14 8 147 10 107 > 35 1 -0.18 10 -0.85 11 0.44 12 -0.14 13 -0.01 14 -0.15 15 -0.15 17 -0.15 18 -0.15 19 0.54 2 1.45 20 0.09 21 -0.01 22 -0.15 23 -0.15 24 0.36 25 0.36 26 0.18 27 -0.15 28 0.11 3 1.2 30 0.37 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.65 46 0.15 5 -0.65 6 -0.57 7 -0.65 8 -0.65 9 -0.73 > 7 > 8 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 9 donor 6 12 13 14 15 17 18 rings 6 20 21 22 23 26 27 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 0354DB7800000001 > 56.4633 > 40.635 > 10763959 59 18410580565722129774 11070050 100 16805324362103470130 12107183 9 18261098657328643706 12596602 18 14201411481519514959 12769317 202 18340480076005034835 13402501 40 18334575707175119268 14251764 38 18265897054456604470 14739800 52 17605828132628549393 14848178 96 18412262865197838122 14950920 106 13262980472287666605 15003188 100 18411981355893284519 15064981 194 18198922455550713415 15183329 4 18343300370664792793 15238133 3 18260834843457458966 20511986 3 18059281137359717266 20554085 129 16732698325655661107 20715895 44 18413671322893347546 21033648 144 18269558406628441474 21033648 29 17821997735923488078 21033650 10 14548475591250730467 21298829 104 18201444661825357152 21315763 76 18343584027489989282 21315764 268 18261391113987486485 21388113 180 18334858320492269085 21475661 188 18334858294495559870 21860390 5 18201166464240937998 23227448 37 18413671314266762359 23559900 14 18273216387488549090 245318 6 18043265710544107420 2838139 119 18411413977876190231 325973 47 18410294756591303764 338550 245 18408045117351617732 376196 1 18412259566938105834 4144715 1 18117848931138561146 474 4 18413674612284960258 5104073 3 18187361073473366266 550186 83 17749933549517611560 57724786 102 17969226801443843644 6328613 192 18189904304672816884 > 546.49 16.16 4.56 1.24 3.02 0.6 0.02 11.59 0.6 -1.83 0.21 1.16 0.29 1.2 > 1111.772 > 319.4 > 2 5 10 $$$$