55351779 -OEChem-05052419163D 50 53 0 0 0 0 0 0 0999 V2000 3.7597 -0.9991 -1.2366 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.7610 0.5786 1.4042 S 0 0 0 0 0 0 0 0 0 0 0 0 3.0251 -2.2084 -0.4103 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8069 -2.1685 2.0882 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2035 -0.9275 -2.5740 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1890 -1.1010 -1.0083 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.9148 0.4389 -1.1666 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.9753 -2.2341 0.1806 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2224 0.4734 -0.4208 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6723 -2.3233 -0.2973 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0999 -2.5604 -0.0935 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0609 -2.3032 0.9563 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3252 -2.4216 1.0581 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 0.9875 0.6465 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0608 1.1204 -0.8422 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8976 -2.4620 -1.4490 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3723 2.7955 0.8707 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4886 -2.5806 -1.3470 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5607 -2.6850 0.0145 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5339 2.1487 1.2922 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6356 2.2814 -0.1963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4018 2.0074 0.5085 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5382 1.7376 -0.8566 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0586 -0.2531 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4352 -1.6131 0.0144 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9169 4.0357 1.5623 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0262 3.2758 0.9798 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2895 2.7756 -1.7805 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7860 4.2853 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9152 4.0407 -1.3183 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1045 -2.1572 3.3295 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8442 -1.9844 0.1077 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8537 -2.4151 2.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8614 0.4954 0.9975 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4676 0.7391 -1.6684 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3486 -2.5195 -2.4341 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0787 -2.6960 -2.2529 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9300 -3.7064 0.0785 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1146 2.5364 2.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7365 2.7793 -0.5402 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7487 4.5431 2.0625 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1582 3.7906 2.3122 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4908 4.7475 0.8472 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9211 3.4735 2.0421 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3867 2.5953 -2.8473 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4920 5.2735 0.3881 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7229 4.8378 -2.0312 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8522 -2.0414 4.1210 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5929 -3.1083 3.5130 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4293 -1.2978 3.4033 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 1 0 0 0 0 1 5 2 0 0 0 0 1 6 2 0 0 0 0 1 9 1 0 0 0 0 2 22 1 0 0 0 0 2 24 1 0 0 0 0 3 10 1 0 0 0 0 4 12 1 0 0 0 0 4 31 1 0 0 0 0 7 23 1 0 0 0 0 7 24 2 0 0 0 0 8 32 3 0 0 0 0 9 14 2 0 0 0 0 9 15 1 0 0 0 0 10 12 2 0 0 0 0 10 16 1 0 0 0 0 11 13 2 0 0 0 0 11 18 1 0 0 0 0 11 19 1 0 0 0 0 12 13 1 0 0 0 0 13 33 1 0 0 0 0 14 20 1 0 0 0 0 14 34 1 0 0 0 0 15 21 2 0 0 0 0 15 35 1 0 0 0 0 16 18 2 0 0 0 0 16 36 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 17 26 1 0 0 0 0 18 37 1 0 0 0 0 19 25 2 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 22 23 1 0 0 0 0 22 27 2 0 0 0 0 23 28 2 0 0 0 0 24 25 1 0 0 0 0 25 32 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 29 1 0 0 0 0 27 44 1 0 0 0 0 28 30 1 0 0 0 0 28 45 1 0 0 0 0 29 30 2 0 0 0 0 29 46 1 0 0 0 0 30 47 1 0 0 0 0 31 48 1 0 0 0 0 31 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > 55351779 > 0.8 > 15 265 262 109 58 99 38 149 192 236 284 223 139 194 193 237 64 156 195 164 283 9 281 291 198 201 21 264 112 287 26 260 154 88 132 229 278 14 120 188 234 150 30 266 176 209 124 220 89 96 196 33 227 152 1 68 147 199 167 170 72 189 115 263 144 73 274 28 45 39 159 169 122 119 268 125 244 248 82 205 270 106 282 61 171 90 213 235 129 225 261 29 162 25 157 54 251 246 71 289 151 80 203 275 252 50 104 62 70 272 146 107 179 215 241 224 95 290 137 63 181 212 269 74 197 254 160 91 116 121 98 35 267 43 245 242 3 136 138 231 182 56 155 288 256 66 44 247 85 168 226 165 141 60 238 172 51 271 221 228 114 67 49 34 18 145 222 6 230 285 93 207 69 135 249 175 41 239 10 191 216 84 161 163 123 46 258 86 174 259 27 233 186 142 11 55 158 37 250 148 218 253 130 204 32 211 180 105 206 77 40 94 118 178 76 59 184 48 23 103 187 277 140 127 177 87 276 134 217 185 173 97 257 102 57 47 53 166 208 4 101 75 286 143 153 78 232 111 52 110 83 92 219 200 240 19 8 128 279 20 243 131 255 126 190 12 214 79 65 108 280 5 31 273 117 113 183 133 17 36 81 22 16 100 2 202 210 13 7 42 24 > 44 1 1.49 10 0.08 11 0.03 12 0.08 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 -0.14 18 -0.15 19 -0.18 2 -0.08 20 -0.15 21 -0.15 22 0.04 23 0.23 24 0.33 25 0.11 26 0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.27 30 -0.15 31 0.28 32 0.49 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.36 40 0.15 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.65 6 -0.65 7 -0.57 8 -0.56 9 -0.01 > 6 > 9 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 5 2 7 22 23 24 rings 6 10 11 12 13 16 18 rings 6 22 23 27 28 29 30 rings 6 9 14 15 17 20 21 rings > 32 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 034C99E30000000F > 90.4926 > 45.763 > 10006869 2 18337374020624701271 10721379 63 16460453555444909149 1100329 8 17689434889035204590 11578080 2 16879602939776029623 12107698 1 18410854377997525958 12156800 1 18194098769359174314 12539773 59 12796314155004774950 12553582 1 17550101468412556424 12788726 201 18116441521103601660 13122387 1 18412262818059108496 13402501 40 18268710700174522872 13560911 43 18262232326450912376 1361 2 17837771488912966187 14251757 17 18202008690210980702 14725015 67 18337380621456328243 15840311 113 17772780306521742171 19311894 1 17982181015113204486 19930381 70 18055917842642729115 20764821 26 17833822777190114433 20905425 154 18409444765319440727 22113638 7 17764022862891741957 3493558 16 17772213030887368243 35225 105 16227753253411399258 463206 1 18125438609747170133 469060 322 17530685437543120981 508706 21 18409166584566763652 > 632.8 8.3 5.96 2.04 1.68 4.64 -0.73 -2.25 0.93 1.8 -0.5 -1.25 -0.56 1.63 > 1360.998 > 349.5 > 2 5 10 $$$$