644597 -OEChem-04262418233D 50 53 0 0 0 0 0 0 0999 V2000 -4.2210 1.3832 -0.7658 S 0 0 0 0 0 0 0 0 0 0 0 0 5.3395 1.7827 -0.1964 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1776 -2.6470 -1.1945 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.9349 2.3354 0.0567 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.3917 1.3610 -2.2023 O 0 0 0 0 0 0 0 0 0 0 0 0 5.2513 -1.2227 0.5193 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4868 -0.1947 -0.1511 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0877 2.4910 1.5558 N 0 0 0 0 0 0 0 0 0 0 0 0 2.6148 1.6541 -0.3929 N 0 0 0 0 0 0 0 0 0 0 0 0 3.4291 2.5159 1.5633 N 0 0 0 0 0 0 0 0 0 0 0 0 3.3954 -1.2756 -0.9279 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9384 -3.0307 0.6588 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.6816 -1.2736 -0.7960 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4864 -0.3068 1.3375 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2525 -2.6354 -0.4146 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0677 -1.6552 1.7495 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3084 -2.8092 1.1007 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4981 1.5588 -0.4248 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5739 1.1603 -1.3768 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0982 2.0922 0.7895 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2124 1.2989 -1.1070 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7368 2.2311 1.0594 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2062 1.8343 0.1110 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6137 1.9779 0.3900 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6987 1.9995 0.3624 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1413 0.3399 -1.2751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6163 -0.8157 -0.4500 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6386 -2.3157 -0.3819 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8808 -3.8896 -0.0504 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9208 -3.9440 0.8538 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6384 -1.2247 -0.4677 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7170 -1.1738 -1.8855 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1028 0.4823 1.7791 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4672 -0.2142 1.7264 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6420 -3.4310 -0.8561 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2641 -2.7372 -0.8271 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1228 -1.7055 1.4521 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0344 -1.7567 2.8399 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7927 -3.7601 1.3488 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2889 -2.8513 1.5035 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8777 0.7398 -2.3305 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8160 2.4039 1.5422 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5035 0.9819 -1.8615 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4602 2.6519 2.0214 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5969 2.8367 2.3714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4898 0.5882 -2.1181 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1169 0.0552 -1.6812 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9810 -0.8368 -1.7459 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0105 -4.4992 -0.0910 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9863 -4.6375 1.6813 H 0 0 0 0 0 0 0 0 0 0 0 0 1 4 2 0 0 0 0 1 5 2 0 0 0 0 1 7 1 0 0 0 0 1 18 1 0 0 0 0 2 25 1 0 0 0 0 2 26 1 0 0 0 0 3 28 1 0 0 0 0 3 29 1 0 0 0 0 6 27 2 0 0 0 0 7 13 1 0 0 0 0 7 14 1 0 0 0 0 8 10 1 0 0 0 0 8 24 1 0 0 0 0 8 45 1 0 0 0 0 9 24 2 0 0 0 0 9 25 1 0 0 0 0 10 25 2 0 0 0 0 11 27 1 0 0 0 0 11 28 1 0 0 0 0 11 48 1 0 0 0 0 12 28 2 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 16 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 17 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 21 1 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 23 2 0 0 0 0 21 43 1 0 0 0 0 22 23 1 0 0 0 0 22 44 1 0 0 0 0 23 24 1 0 0 0 0 26 27 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 29 30 2 0 0 0 0 29 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 644597 > 1 > 1 254 288 277 133 203 228 23 255 241 276 119 156 143 223 41 300 184 205 182 91 121 217 199 35 118 110 162 208 146 297 40 142 185 62 6 170 116 222 226 293 298 261 221 278 127 213 72 12 296 124 233 188 299 13 115 34 25 225 126 98 266 58 152 249 196 104 204 140 177 270 252 237 201 42 262 28 259 292 151 125 49 9 173 212 113 17 284 216 89 202 168 103 238 181 209 191 280 295 117 281 197 193 157 11 286 112 75 251 234 141 215 56 123 282 247 240 65 289 14 189 258 164 109 174 83 198 211 27 195 283 81 242 231 302 137 172 264 169 82 122 161 256 90 253 163 245 165 24 76 29 260 227 275 218 155 235 114 150 239 290 294 148 48 15 210 274 16 4 129 179 105 53 153 160 291 30 219 8 38 64 180 244 10 60 194 273 100 246 138 154 265 2 78 132 18 166 167 134 21 263 268 80 257 33 31 267 77 88 301 243 149 68 57 147 183 96 171 232 272 87 44 287 269 176 224 144 50 285 178 36 111 45 101 106 66 84 67 39 145 63 279 207 55 73 230 206 3 93 271 5 200 102 120 74 175 139 99 26 130 92 95 20 229 250 69 54 85 236 214 86 94 47 187 159 107 70 131 128 22 37 46 71 135 97 59 7 52 190 186 61 248 158 192 43 79 220 108 136 19 51 32 > 35 1 1.45 10 -0.71 11 -0.49 12 -0.57 13 0.36 14 0.36 18 -0.01 19 -0.15 2 -0.28 20 -0.15 21 -0.15 22 -0.15 23 0.05 24 0.13 25 0.57 26 0.29 27 0.57 28 0.44 29 -0.11 3 -0.08 30 0.08 4 -0.65 41 0.15 42 0.15 43 0.15 44 0.15 45 0.27 48 0.37 49 0.15 5 -0.65 50 0.15 6 -0.57 7 -0.85 8 0.3 9 -0.57 > 9.2 > 11 1 11 donor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 3 8 9 24 cation 3 9 10 25 cation 5 3 12 28 29 30 rings 5 8 9 10 24 25 rings 6 18 19 20 21 22 23 rings 6 7 13 14 15 16 17 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0009D5F500000001 > 34.454 > 58.593 > 10864689 126 18197221339037103166 11135609 12 17968111853867070841 12422481 6 18267560538366677994 12788726 201 17486771875090684841 13402501 40 18336835298080695322 13561361 72 18120654896747747658 13583140 156 18202279230111837213 14904385 45 18052267197518970986 14950920 106 17273709843468405241 15799311 1 18336846211729776961 16067690 210 15769783437581335043 19301679 30 18043829765506845099 20764821 26 18340186553692973258 21585483 110 18411979153118380719 23559900 14 18410568487715476057 338550 245 18336549438279693564 3737641 26 18340217331338737747 392239 28 18413110575878626374 4073 2 18410856568362372625 445580 102 18412830161695573399 463206 1 18195248815192216330 484989 97 18337686286601765062 5047190 48 17043444809331173856 508706 21 18115024220745864579 5265222 85 18120382209611981580 56638632 33 17973148539838912954 59755656 215 18336262435948980911 6433294 58 18265332815564880798 86090 222 18338525256158598954 > 581.44 12.67 4.93 1.51 1.12 4.17 -0.03 0.41 0.36 -1.26 1.05 0.93 -0.25 1.7 > 1208.151 > 331.8 > 2 5 10 $$$$