73040958 -OEChem-05082405413D 51 55 0 1 0 0 0 0 0999 V2000 -3.8474 -1.0409 0.1492 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5362 4.2874 1.0182 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2268 1.0558 -0.1910 N 0 0 0 0 0 0 0 0 0 0 0 0 2.7049 3.2068 1.0349 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2599 -0.5738 0.4604 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.1852 -1.6729 1.2481 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.6873 2.6766 0.0749 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8457 2.0185 -0.4545 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4075 0.1754 -0.4132 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9503 -2.4027 0.7651 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 2.2279 0.1765 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2803 0.8155 0.1021 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1690 -2.5847 1.9785 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3871 3.2467 0.7654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7287 3.9512 0.6020 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5383 2.5814 -1.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1001 0.7384 -1.4852 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6654 1.9413 -2.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8287 -2.4967 1.5890 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9339 -2.9812 -0.5041 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5489 1.0007 0.0732 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2577 2.0335 0.6616 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3094 -3.1694 1.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7959 -3.6538 -0.9494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3257 -3.7481 -0.1253 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1989 -0.2310 -0.3040 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7411 -0.9798 -1.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4155 -2.1563 -1.6833 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8904 -1.7236 0.1317 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5115 -2.5424 -0.9199 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8978 -0.9247 1.9979 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6368 -1.4992 -0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7135 0.4134 0.9355 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5341 -3.3858 1.3251 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6983 -3.0563 2.8482 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0407 -2.0201 2.3279 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5412 4.6552 0.7235 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2136 3.5160 -1.9782 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9797 0.2495 -1.8963 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7963 5.1659 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2040 2.3788 -2.8775 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8289 -2.0505 2.5799 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7965 -2.9434 -1.1635 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3243 1.9710 0.8557 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1833 -3.2420 1.7846 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7840 -4.1081 -1.9358 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2104 -4.2746 -0.4707 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8909 -0.6811 -1.9810 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0880 -2.7710 -2.5164 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7387 -1.9801 0.7577 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0520 -3.4556 -1.1409 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 9 1 0 0 0 0 1 32 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 2 40 1 0 0 0 0 3 11 2 0 0 0 0 3 21 1 0 0 0 0 4 14 2 0 0 0 0 4 22 1 0 0 0 0 5 26 1 0 0 0 0 5 29 2 0 0 0 0 6 10 1 0 0 0 0 6 13 1 0 0 0 0 6 31 1 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 15 2 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 12 1 0 0 0 0 9 17 2 0 0 0 0 10 19 2 0 0 0 0 10 20 1 0 0 0 0 11 14 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 15 37 1 0 0 0 0 16 18 2 0 0 0 0 16 38 1 0 0 0 0 17 18 1 0 0 0 0 17 39 1 0 0 0 0 18 41 1 0 0 0 0 19 23 1 0 0 0 0 19 42 1 0 0 0 0 20 24 2 0 0 0 0 20 43 1 0 0 0 0 21 22 2 0 0 0 0 21 26 1 0 0 0 0 22 44 1 0 0 0 0 23 25 2 0 0 0 0 23 45 1 0 0 0 0 24 25 1 0 0 0 0 24 46 1 0 0 0 0 25 47 1 0 0 0 0 26 27 2 0 0 0 0 27 28 1 0 0 0 0 27 48 1 0 0 0 0 28 30 2 0 0 0 0 28 49 1 0 0 0 0 29 30 1 0 0 0 0 29 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 73040958 > 0.8 > 1 304 214 255 114 193 94 66 136 16 116 6 164 30 75 227 51 274 161 86 289 45 110 36 257 184 21 101 126 33 173 44 117 157 151 107 192 98 29 268 305 60 235 129 76 26 152 286 171 283 178 111 106 292 221 46 162 88 13 134 79 211 104 308 112 203 100 58 156 312 180 50 183 4 297 10 81 252 14 125 209 90 256 61 39 223 179 233 56 24 254 108 198 127 119 128 41 194 42 118 251 262 68 248 275 197 166 124 20 17 271 188 264 169 80 276 290 15 265 91 149 5 69 28 144 53 130 263 230 154 146 219 175 92 246 47 199 103 35 232 260 99 74 148 43 105 270 122 168 204 135 196 287 138 8 143 285 62 225 300 133 177 150 291 277 7 281 310 89 63 137 12 186 147 67 303 71 65 64 213 295 190 253 284 49 158 84 309 141 93 306 231 73 131 269 139 298 23 307 82 216 115 77 205 258 11 202 207 240 172 278 247 174 52 22 189 140 200 72 48 195 224 191 245 181 25 38 55 299 217 37 70 165 236 40 238 3 311 34 120 185 97 145 182 243 259 293 9 222 218 102 201 273 234 159 163 95 242 27 210 83 261 142 123 167 226 32 54 301 215 282 31 87 294 239 109 85 237 280 302 296 155 96 208 279 220 266 229 267 153 187 113 244 2 272 18 19 212 57 206 288 78 228 241 59 249 132 121 250 170 176 160 > 46 1 -0.87 10 -0.14 11 0.26 12 -0.15 14 0.11 15 -0.3 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.03 20 -0.15 21 0.31 22 0.16 23 -0.15 24 -0.15 25 -0.15 26 0.31 27 -0.15 28 -0.15 29 0.16 3 -0.57 30 -0.15 32 0.4 33 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.27 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.62 50 0.15 51 0.15 6 0.51 7 -0.05 8 0.05 9 0.1 > 5 > 11 1 1 cation 1 1 donor 1 2 donor 1 3 acceptor 1 5 acceptor 3 2 4 14 cation 5 2 7 11 14 15 rings 6 10 19 20 23 24 25 rings 6 3 4 11 14 21 22 rings 6 5 26 27 28 29 30 rings 6 8 9 12 16 17 18 rings > 30 > 0 > 1 > 0 > 0 > 0 > 1 > 4 > 045A843E00000001 > 94.9397 > 55.956 > 10675989 125 16893692949141648972 10721379 63 17036634014240620805 108634 29 18267306439575107414 11828532 37 18188213221044872203 12156800 1 15760422367185585526 12553582 1 18123748647542767017 12712778 12 18189038825385602266 12788726 201 18337408045593185326 13122387 1 18338238141836794874 13140716 1 18410865338669266801 13402501 40 18337674216793844115 14117953 113 16249132393525227223 14279260 333 17691125938288866854 14725015 67 18334289881692151371 14931854 50 18048313340809641791 15160629 131 17556290671294897087 15351339 4 17688015428261633209 16067689 391 17052475695863725622 17627616 140 17468758489803263170 19315092 285 15695709407968989093 19319366 153 15527185744598465567 20764821 26 18411702105820331454 20775438 99 17336418337338426799 23559900 14 18409720760387997128 3027735 51 17980199682222354625 3298306 158 18190163604194866365 463206 1 17690564087471311432 508706 21 18187361013353976855 6433294 58 18338799047644324008 9709674 26 18338788013636262821 > 592.48 8.23 6.35 1.61 4.12 1.18 -0.21 -3.05 -1.84 -0.65 1.68 -1 -0.38 3.24 > 1329.111 > 309.1 > 2 5 10 $$$$