60452427 -OEChem-04162419563D 66 68 0 1 0 0 0 0 0999 V2000 0.6864 -2.5617 -0.5900 O 0 0 0 0 0 0 0 0 0 0 0 0 7.8219 -1.3232 1.0203 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8496 2.8463 -0.2688 O 0 0 0 0 0 0 0 0 0 0 0 0 8.0567 1.3997 0.5731 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.7418 0.0832 1.0619 N 0 0 2 0 0 0 0 0 0 0 0 0 -0.0408 -0.8092 -1.9285 N 0 0 0 0 0 0 0 0 0 0 0 0 -8.4711 0.9321 -0.5041 C 0 0 2 0 0 0 0 0 0 0 0 0 -9.5284 0.8368 0.6014 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0734 1.1459 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.1283 -0.2113 1.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7152 0.0383 2.1613 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3883 0.2699 1.5847 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.8148 2.0527 -1.4836 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3399 -0.1523 0.5899 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6299 0.8110 -0.1268 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0792 -1.5071 0.3845 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6591 0.4195 -1.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1085 -1.8987 -0.5373 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3984 -0.9353 -1.2538 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3628 -1.3542 -2.2417 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8586 -1.4727 -1.1277 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1210 -0.6945 -0.9766 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4140 -0.5056 -0.0175 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1217 -1.1818 -0.2284 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5281 0.8659 -0.2433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5232 -1.2373 0.4067 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7466 -0.5972 0.6053 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7514 1.5061 -0.0447 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8606 0.7745 0.3794 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6198 -2.7198 1.2278 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2104 3.2582 -1.5858 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3100 1.9220 1.8755 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4676 -0.0141 -1.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5043 0.5795 0.1734 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.6422 1.8090 1.0976 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0205 2.1332 0.5801 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3573 1.1496 -0.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8408 -0.1994 2.4670 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.1818 -1.2098 1.1822 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.6948 0.9717 2.7391 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4640 -0.7777 2.8500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2355 -0.3503 2.4794 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2203 1.3025 1.9202 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8306 3.0276 -0.9847 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.7993 1.8863 -1.9334 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0797 2.0990 -2.2940 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8239 1.8698 0.0224 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6260 -2.2670 0.9367 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1175 1.1810 -1.6036 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9166 -2.9580 -0.6863 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6353 -0.9940 -3.2401 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2810 -2.4458 -2.2984 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1918 0.0985 -2.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1913 0.2471 -1.5090 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0162 -2.1444 0.2664 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6826 1.4738 -0.5533 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3796 -2.3012 0.5654 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9004 -2.9090 2.0319 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3523 -3.2322 0.2974 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5775 -3.1379 1.5553 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1949 2.8639 -1.8570 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4599 2.9265 -2.3102 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2545 4.3506 -1.6030 H 0 0 0 0 0 0 0 0 0 0 0 0 9.2996 2.3870 1.8713 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3037 1.1200 2.6204 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5675 2.6826 2.1367 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 2 0 0 0 0 2 27 1 0 0 0 0 2 30 1 0 0 0 0 3 28 1 0 0 0 0 3 31 1 0 0 0 0 4 29 1 0 0 0 0 4 32 1 0 0 0 0 5 9 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 20 1 0 0 0 0 6 21 1 0 0 0 0 6 53 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 13 1 0 0 0 0 7 33 1 0 0 0 0 8 10 1 0 0 0 0 8 34 1 0 0 0 0 8 35 1 0 0 0 0 9 36 1 0 0 0 0 9 37 1 0 0 0 0 10 11 1 0 0 0 0 10 38 1 0 0 0 0 10 39 1 0 0 0 0 11 40 1 0 0 0 0 11 41 1 0 0 0 0 12 14 1 0 0 0 0 12 42 1 0 0 0 0 12 43 1 0 0 0 0 13 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 15 2 0 0 0 0 14 16 1 0 0 0 0 15 17 1 0 0 0 0 15 47 1 0 0 0 0 16 18 2 0 0 0 0 16 48 1 0 0 0 0 17 19 2 0 0 0 0 17 49 1 0 0 0 0 18 19 1 0 0 0 0 18 50 1 0 0 0 0 19 20 1 0 0 0 0 20 51 1 0 0 0 0 20 52 1 0 0 0 0 21 22 1 0 0 0 0 22 24 2 0 0 0 0 22 54 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 23 26 1 0 0 0 0 24 55 1 0 0 0 0 25 28 1 0 0 0 0 25 56 1 0 0 0 0 26 27 2 0 0 0 0 26 57 1 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 30 58 1 0 0 0 0 30 59 1 0 0 0 0 30 60 1 0 0 0 0 31 61 1 0 0 0 0 31 62 1 0 0 0 0 31 63 1 0 0 0 0 32 64 1 0 0 0 0 32 65 1 0 0 0 0 32 66 1 0 0 0 0 M END > 60452427 > 1 > 10 137 50 234 163 164 75 259 211 272 186 185 194 22 201 241 255 149 31 210 167 262 143 225 139 202 158 245 237 189 222 263 147 175 36 226 157 80 231 254 144 173 252 168 239 172 195 246 70 60 258 55 250 268 133 66 107 100 219 238 135 136 244 101 106 261 266 249 148 124 21 271 264 114 206 74 145 153 209 152 129 213 131 4 260 204 217 104 187 94 236 92 127 240 79 190 256 120 122 243 233 119 248 267 221 177 93 141 65 125 197 63 87 205 155 181 113 220 161 37 156 103 203 188 174 61 166 34 198 199 223 171 216 169 68 196 111 109 108 72 176 11 273 214 230 86 88 128 269 200 90 224 30 179 126 38 67 253 95 29 180 89 132 3 257 46 84 69 165 247 54 97 138 162 27 33 270 39 265 26 59 71 235 44 20 43 178 142 78 232 146 102 41 76 159 42 118 1 215 85 116 123 53 160 40 23 154 24 56 91 17 251 7 62 191 73 117 105 64 183 9 5 110 58 8 229 77 47 49 170 112 227 25 121 98 2 218 130 52 45 207 184 48 115 99 82 208 151 12 242 228 134 16 150 140 32 57 14 6 192 51 19 182 96 193 28 18 83 35 13 212 15 81 > 37 1 -0.57 11 0.27 12 0.41 14 -0.14 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.14 2 -0.36 20 0.44 21 0.62 22 -0.14 23 0.03 24 -0.18 25 -0.15 26 -0.15 27 0.08 28 0.08 29 0.08 3 -0.36 30 0.28 31 0.28 32 0.28 4 -0.36 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 53 0.37 54 0.15 55 0.15 56 0.15 57 0.15 6 -0.73 9 0.27 > 11.2 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 6 14 15 16 17 18 19 rings 6 23 25 26 27 28 29 rings 6 5 7 8 9 10 11 rings > 32 > 0 > 1 > 1 > 0 > 0 > 1 > 2 > 039A6E4B0000000A > 101.5471 > 45.681 > 10 15 18408326583685067911 10533779 47 17968668120577424435 10625338 86 18410856530530379025 10930396 42 17967809466800227197 11103572 95 17385724656538735523 11973863 73 12468628401518115477 12539747 363 15502380023651637375 12592606 108 12973896931490752553 12758862 56 14418143937428928469 13673619 4 12757152398619404959 13947947 19 17775281712058786433 14428016 204 18272097114700218781 15183329 4 11383842567063430894 15510800 12 11963387406079984312 1577012 14 18131346440990418862 15840311 113 18343589520995845110 17134984 74 10303817579825265052 1818759 1 12107787389131422033 19302320 297 18412547635026933604 2026 5 11963654609286714904 21585481 151 16081098073569854235 21591340 7 18131345315471740399 21792934 111 17530965778833225101 21867018 265 11671767291926064513 22149856 69 17821729429981196814 24771293 8 17489314058291917009 3383291 50 14923947873064995697 3711267 37 17846783996800656849 4258327 124 17917435362979636055 5219985 9 13334741223961615295 54039377 194 11963387436202445907 6673363 416 15482670191751088923 > 625.11 35.52 2.63 1.81 18.93 0.81 0.02 16.04 -16.57 -5.74 0.61 1.45 0.01 -0.26 > 1306.042 > 355 > 2 5 10 $$$$