3179720 -OEChem-04162416063D 63 67 0 0 0 0 0 0 0999 V2000 -1.6816 0.7883 -0.6547 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8694 -0.8001 2.2463 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.0828 -2.4336 -0.8707 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6407 -4.2602 -1.4963 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.5312 2.0637 -0.0577 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1636 0.3429 2.0130 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4123 1.2283 1.2657 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9737 0.7211 0.1743 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2079 1.5556 2.2773 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4204 1.2441 1.8360 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.1309 2.1621 -1.3654 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6773 3.4177 -2.0990 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6419 2.3447 -1.2857 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5689 4.5271 -1.5480 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8476 3.8424 -1.0646 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3477 1.3800 0.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9322 1.4941 1.6422 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9204 -0.7971 2.5497 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2421 0.2089 1.9129 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3503 -1.7453 1.4679 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9642 1.4209 1.3515 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5783 -1.5556 0.8397 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5064 -2.8054 1.1095 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9297 -2.4527 -0.1481 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1063 -3.4957 -0.5054 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8861 -3.6995 0.1055 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8926 -3.5813 -1.7233 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2464 0.7486 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3420 0.3001 -0.2294 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1083 -0.1992 -1.5122 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6467 0.3609 0.2645 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4774 -0.5741 -1.8025 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1750 -0.6359 -2.2979 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7132 -0.0757 -0.5212 C 0 0 0 0 0 0 0 0 0 0 0 0 8.6176 -1.0402 -2.6427 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8716 1.2617 -1.9327 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8652 3.3057 -3.1740 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6147 3.6434 -1.9648 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0980 2.0584 -2.2415 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1109 1.7462 -0.4981 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7750 5.2892 -2.3061 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0762 5.0275 -0.7061 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7290 4.2029 -1.6048 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0061 4.0562 -0.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9695 2.5747 0.7033 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3477 2.4118 1.7455 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8034 1.5896 2.2990 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2968 -1.3330 3.2765 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7836 -0.4330 3.1202 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8066 2.2875 2.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6135 1.6502 0.3416 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2439 -0.7454 1.1158 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5533 -2.9533 1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2413 -4.5237 -0.1775 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9289 -3.2519 -2.7680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7120 -4.2880 -1.5483 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1069 -0.2617 -1.9309 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8623 0.7447 1.2586 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9791 -1.0205 -3.2953 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7238 -0.0209 -0.1250 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0071 -0.2107 -3.2411 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3079 -1.8451 -3.3180 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4289 -1.4372 -2.0230 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 2 0 0 0 0 2 19 2 0 0 0 0 3 24 1 0 0 0 0 3 27 1 0 0 0 0 4 25 1 0 0 0 0 4 27 1 0 0 0 0 5 11 1 0 0 0 0 5 16 1 0 0 0 0 5 45 1 0 0 0 0 6 17 1 0 0 0 0 6 18 1 0 0 0 0 6 19 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 21 1 0 0 0 0 8 28 2 0 0 0 0 9 10 2 0 0 0 0 10 28 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 15 1 0 0 0 0 13 39 1 0 0 0 0 13 40 1 0 0 0 0 14 15 1 0 0 0 0 14 41 1 0 0 0 0 14 42 1 0 0 0 0 15 43 1 0 0 0 0 15 44 1 0 0 0 0 16 17 1 0 0 0 0 17 46 1 0 0 0 0 17 47 1 0 0 0 0 18 20 1 0 0 0 0 18 48 1 0 0 0 0 18 49 1 0 0 0 0 19 21 1 0 0 0 0 20 22 2 0 0 0 0 20 23 1 0 0 0 0 21 50 1 0 0 0 0 21 51 1 0 0 0 0 22 24 1 0 0 0 0 22 52 1 0 0 0 0 23 26 2 0 0 0 0 23 53 1 0 0 0 0 24 25 2 0 0 0 0 25 26 1 0 0 0 0 26 54 1 0 0 0 0 27 55 1 0 0 0 0 27 56 1 0 0 0 0 28 29 1 0 0 0 0 29 30 2 0 0 0 0 29 31 1 0 0 0 0 30 33 1 0 0 0 0 30 57 1 0 0 0 0 31 34 2 0 0 0 0 31 58 1 0 0 0 0 32 33 2 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 33 59 1 0 0 0 0 34 60 1 0 0 0 0 35 61 1 0 0 0 0 35 62 1 0 0 0 0 35 63 1 0 0 0 0 M END > 3179720 > 1.2 > 1 255 206 92 158 193 151 203 84 141 9 149 236 163 245 129 24 111 117 239 221 61 205 71 57 186 91 195 146 224 16 126 50 217 229 132 176 168 93 100 127 110 75 128 89 219 164 48 188 242 46 194 191 235 78 198 234 241 144 192 179 113 152 240 247 139 63 170 43 5 21 90 32 120 256 260 70 59 238 130 25 190 96 133 27 202 210 208 121 162 171 99 154 135 214 60 65 41 178 26 97 215 102 155 243 187 223 189 20 174 118 177 160 54 258 254 86 225 251 98 213 150 109 257 44 36 161 11 143 204 80 228 22 3 124 182 138 259 199 94 72 147 134 87 252 35 34 211 18 115 196 227 116 237 58 209 55 159 142 200 114 40 82 47 23 157 77 173 222 38 73 148 185 42 140 125 122 79 201 8 232 45 231 95 249 85 181 83 10 184 169 131 6 248 76 207 69 62 136 88 153 112 123 216 145 105 218 74 68 101 226 53 119 107 183 29 167 156 244 12 49 104 172 180 81 7 212 17 106 31 250 253 165 67 103 246 2 28 233 19 230 64 220 14 175 4 56 37 52 51 66 13 15 137 197 33 39 108 30 166 > 39 1 -0.57 10 -0.23 11 0.3 16 0.57 17 0.36 18 0.44 19 0.57 2 -0.57 20 -0.14 21 0.32 22 -0.15 23 -0.15 24 0.08 25 0.08 26 -0.15 27 0.56 28 0.46 29 0.05 3 -0.36 30 -0.15 31 -0.15 32 -0.14 33 -0.15 34 -0.15 35 0.14 4 -0.36 45 0.37 5 -0.73 52 0.15 53 0.15 54 0.15 57 0.15 58 0.15 59 0.15 6 -0.66 60 0.15 7 0.58 8 -0.71 9 -0.42 > 11.6 > 11 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 3 8 10 28 cation 5 11 12 13 14 15 rings 5 3 4 24 25 27 rings 5 7 8 9 10 28 rings 6 20 22 23 24 25 26 rings 6 29 30 31 32 33 34 rings > 35 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 003084C800000001 > 76.7443 > 55.979 > 10952577 141 17968948465556165541 11200772 48 18336829701732936421 11410812 94 18334292081432597684 11621639 307 16805325509435056604 12717326 150 16056332626041093750 1361 87 18060422408917432984 13690498 29 18336836384617360632 13757389 114 18261672572027824469 13782708 43 18201721816566140390 14004919 189 14405175201325387621 14856354 85 17532108231734086843 14910302 57 18200589336225860938 14930077 153 18041289871227678253 15131766 46 15430037668781736164 15198563 99 18263347227495214429 15530120 55 18116169925121229164 15629462 23 17132114633207283857 15664458 18 18261099795974797591 15803439 3 18268416941944566399 17627616 140 18339090294099940658 17980427 26 16589694653155910011 18603816 31 16128654163416116711 21033650 10 18259981595672536299 21223535 225 17385735707784818020 21307412 95 18201728306261594804 22122407 14 13768466679439449078 22393880 68 18341610434636609242 24771750 20 17833258732890386637 25025965 108 16198182713612838990 3610482 184 17748825185581780592 4015057 19 17275096245679155544 44880568 143 18408606981295692972 484985 159 17703802422271249771 508706 21 18337676416144667066 6608658 132 17676477329122506045 6697151 62 17274813620310163552 > 666.92 19.85 5.24 2.71 44.54 1.1 -0.3 -3.91 16.58 -15.87 3.27 1.61 -0.07 2.95 > 1446.003 > 365.8 > 2 5 10 $$$$