68873662 -OEChem-04252408463D 45 47 0 1 0 0 0 0 0999 V2000 -2.2015 1.1110 1.1252 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0482 -0.4623 0.8686 N 0 0 2 0 0 0 0 0 0 0 0 0 -3.4908 -0.6580 0.2765 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3442 1.8628 0.0874 N 0 0 0 0 0 0 0 0 0 0 0 0 4.7534 -2.9023 -0.6630 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3645 -0.1881 -0.5363 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6583 0.6350 -0.6278 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0989 -1.2859 1.4862 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7776 0.0721 0.2187 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2572 -1.1057 0.9994 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4984 -0.8171 1.1903 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1618 0.5303 -0.0501 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3521 -0.0681 0.8214 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1632 -0.3563 -0.4118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7202 -0.0323 -0.0396 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7757 -0.7633 -0.5848 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4336 0.1575 -0.6476 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5920 2.3257 -0.1498 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8687 1.3337 0.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6604 1.5231 -0.5162 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9796 -0.1285 -0.8897 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6448 -2.2276 -0.8528 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0727 1.9687 -0.1046 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9370 -1.7620 -0.5505 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1281 1.2375 -0.6496 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4333 0.3887 -1.0191 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4741 -1.1225 -1.1037 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9690 0.6729 -1.6793 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4595 1.6667 -0.3099 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0206 -2.3320 1.1619 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9610 -1.2678 2.5741 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3651 -1.9426 0.2991 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3928 -1.5025 2.0140 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2884 -1.2326 1.8106 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4457 -1.6553 0.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2570 -0.4919 -0.9345 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7166 3.3973 -0.0338 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1045 1.9720 0.6189 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6423 1.9460 -0.6950 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8123 -0.6825 -1.3148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8384 -2.4177 -1.5689 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4468 -2.7730 0.0760 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5622 -2.6452 -1.2825 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1899 3.0324 0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0656 1.7320 -0.8870 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 6 1 0 0 0 0 2 8 1 0 0 0 0 2 10 1 0 0 0 0 3 13 1 0 0 0 0 3 15 1 0 0 0 0 3 35 1 0 0 0 0 4 12 1 0 0 0 0 4 18 2 0 0 0 0 5 24 3 0 0 0 0 6 7 1 0 0 0 0 6 26 1 0 0 0 0 6 27 1 0 0 0 0 7 9 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 11 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 11 2 0 0 0 0 9 12 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 12 14 2 0 0 0 0 14 17 1 0 0 0 0 14 24 1 0 0 0 0 15 16 1 0 0 0 0 15 19 2 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 20 2 0 0 0 0 17 36 1 0 0 0 0 18 20 1 0 0 0 0 18 37 1 0 0 0 0 19 23 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 25 1 0 0 0 0 21 40 1 0 0 0 0 22 41 1 0 0 0 0 22 42 1 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 68873662 > 0.8 > 1 38 155 26 61 164 50 191 145 133 170 157 30 175 146 88 106 90 92 193 66 131 68 33 45 174 127 111 130 114 100 31 76 119 159 117 173 182 160 87 40 123 144 21 163 80 141 54 27 63 138 93 179 139 35 23 55 129 36 99 51 71 15 153 187 77 60 34 82 128 70 115 165 110 169 176 10 83 112 195 6 49 85 108 2 149 69 192 12 53 52 152 32 166 81 57 185 7 97 46 42 126 118 102 73 29 186 17 178 89 137 116 134 180 20 22 121 56 125 124 172 59 136 37 183 9 140 109 181 48 190 98 107 67 167 158 105 113 13 84 177 47 44 8 188 189 101 16 96 194 91 120 162 43 19 161 171 75 3 64 78 94 148 196 25 154 62 142 5 150 103 28 24 11 18 122 4 65 79 151 58 104 72 156 135 95 14 143 86 41 39 132 147 74 184 168 > 34 1 -0.57 10 0.33 11 -0.29 12 0.34 13 0.57 14 0.07 15 0.12 16 -0.14 17 -0.15 18 0.16 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 0.14 23 -0.15 24 0.48 25 -0.15 3 -0.55 34 0.15 35 0.37 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.62 40 0.15 44 0.15 45 0.15 5 -0.56 6 0.27 7 0.14 8 0.41 9 -0.17 > 5.8 > 8 1 1 acceptor 1 2 cation 1 3 donor 1 4 acceptor 1 5 acceptor 6 15 16 19 21 23 25 rings 6 2 6 7 8 9 11 rings 6 4 12 14 17 18 20 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 041AEDBE00000001 > 68.3624 > 40.597 > 10 15 13118286975080778743 10462674 296 17046825803408630279 10595046 47 18272091590865607305 10835480 77 18408604798702706928 11089746 13 18259984898613376984 11719270 70 17274822415517280926 11991303 11 17203039794207400143 12236239 1 18410008840860222655 13533116 47 18271807895892211338 13668630 136 16988572286198885182 13690498 29 18128807720619588543 13782708 43 15123787366671283133 13862211 1 13542469747941050796 14251752 14 18130784538871783031 14251764 18 11241973681164246849 14528608 73 18334292071850756347 14681490 219 18408321064362663180 14933364 13 18411139138813641485 15183329 4 18343585118332437523 15348495 7 8718820990117611879 15716309 27 9223227447450850865 1577012 14 18114454592592570875 17780758 139 8862948277970947631 18222031 100 15123791777797959866 18681886 176 18272081747132952353 20157964 124 18413111658626655158 20281389 69 17167856452821228949 21150785 3 18202001053199816383 21267235 1 10880001263677322208 21298829 104 17967813821670641293 221357 26 18411700963691697272 23081809 10 17489595528071346635 23198884 109 18410011023188782279 23536379 177 18343302552624035111 23559900 14 18201710791500922217 24771293 8 17968377961324664156 255183 451 18055360129152066086 2767999 5 17386001788833575181 29717793 49 18343303626397637442 3004659 81 18271521996672177930 335352 9 18410864253319082998 3633792 109 18342745074807173570 4073 2 18186806923580646106 4340502 62 12685090380574907208 5385378 56 16805598136219389810 543368 44 18113333116512754977 5758199 1 17749389277975260721 59682541 52 18341057328832847022 9831232 110 8718286658038420624 > 488.69 21.75 2.22 1.08 11.59 0.25 0.2 -5.77 -7.45 -1.27 -0.3 0.15 0.3 -0.31 > 1045.928 > 267.2 > 2 5 10 $$$$