23214122 -OEChem-04232409273D 46 47 0 0 0 0 0 0 0999 V2000 3.0912 1.1275 0.6605 S 0 0 0 0 0 0 0 0 0 0 0 0 3.1540 0.8214 2.0766 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8493 2.2396 0.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5137 -0.2565 1.6375 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0096 2.2850 -1.2989 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.2248 -0.5491 -1.0621 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2311 -3.5605 1.0451 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9160 0.8602 0.1623 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4600 1.2759 0.1680 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6225 3.2241 0.3147 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.0981 0.1525 -0.4595 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5762 -1.3785 0.6117 N 0 0 0 0 0 0 0 0 0 0 0 0 3.6665 -0.1165 -1.5635 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3438 0.5687 0.7420 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2199 2.1409 -0.3586 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9199 -0.1806 0.1013 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5786 -0.3195 -0.2299 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2443 3.1507 1.7243 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3419 4.4891 -0.3488 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8402 -1.5312 0.3893 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0102 -0.8408 -0.4998 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5352 -2.3248 0.5384 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7824 -2.1114 -0.0119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2166 -2.6034 -0.4119 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0351 -1.1817 -2.3100 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3183 -2.4336 -1.7883 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4038 0.7761 -1.5484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9311 -3.7233 1.6000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2690 1.9488 -0.5845 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6398 4.0428 2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6796 2.2898 2.2359 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8434 3.1678 1.8242 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7237 4.7139 -0.2485 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5980 4.4303 -1.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9349 5.2771 0.1233 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7571 -1.6594 1.4625 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5334 -2.8900 -0.0577 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4294 -3.5697 0.0351 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0992 -0.9972 -3.3773 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6096 -3.2555 -2.4323 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4155 0.8506 -1.9582 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6960 0.9970 -2.3544 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3130 1.5076 -0.7384 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8427 -4.7548 1.9539 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7846 -3.0584 2.4578 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1569 -3.5586 0.8429 H 0 0 0 0 0 0 0 0 0 0 0 0 1 2 2 0 0 0 0 1 3 2 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 4 14 2 0 0 0 0 5 15 2 0 0 0 0 6 21 1 0 0 0 0 6 27 1 0 0 0 0 7 22 1 0 0 0 0 7 28 1 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 8 16 1 0 0 0 0 9 14 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 10 18 1 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 21 2 0 0 0 0 12 16 2 0 0 0 0 12 22 1 0 0 0 0 13 17 1 0 0 0 0 13 25 2 0 0 0 0 17 20 2 0 0 0 0 18 30 1 0 0 0 0 18 31 1 0 0 0 0 18 32 1 0 0 0 0 19 33 1 0 0 0 0 19 34 1 0 0 0 0 19 35 1 0 0 0 0 20 24 1 0 0 0 0 20 36 1 0 0 0 0 21 23 1 0 0 0 0 22 23 2 0 0 0 0 23 37 1 0 0 0 0 24 26 2 0 0 0 0 24 38 1 0 0 0 0 25 26 1 0 0 0 0 25 39 1 0 0 0 0 26 40 1 0 0 0 0 27 41 1 0 0 0 0 27 42 1 0 0 0 0 27 43 1 0 0 0 0 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 23214122 > 1 > 1 122 135 172 169 68 170 97 98 32 171 102 60 129 118 132 78 73 116 111 85 160 152 180 108 59 84 141 167 86 188 74 117 161 140 112 177 58 178 149 124 31 158 130 113 173 148 109 50 159 87 142 79 90 164 166 93 181 71 165 45 67 150 81 46 187 75 128 49 131 30 151 72 70 110 41 61 47 66 186 69 83 107 36 123 147 155 119 115 88 20 144 11 139 106 53 25 146 10 121 29 35 22 94 137 48 5 174 37 40 163 154 103 133 120 105 100 55 14 179 42 145 15 157 6 101 91 143 168 162 126 95 77 80 82 63 21 185 138 57 65 99 38 96 92 153 127 183 182 104 4 64 16 17 33 125 136 18 3 39 12 2 27 52 51 56 23 62 76 89 19 176 114 13 9 7 44 43 54 34 24 156 175 26 8 184 28 134 > 34 1 1.45 10 -0.66 11 -0.62 12 -0.62 13 -0.62 14 0.87 15 0.69 16 0.74 17 0.3 18 0.3 19 0.3 2 -0.65 20 -0.15 21 0.39 22 0.39 23 -0.15 24 -0.15 25 0.16 26 -0.15 27 0.28 28 0.28 29 0.42 3 -0.65 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 5 -0.57 6 -0.36 7 -0.36 8 -0.24 9 -0.79 > 9 > 9 1 13 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 7 acceptor 1 9 donor 6 11 12 16 21 22 23 rings 6 13 17 20 24 25 26 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0162382A00000001 > 84.5793 > 45.697 > 10190108 129 17977968803928092009 10366900 7 18271257031887370062 10675989 125 18335130951867215744 10693767 8 18128230395083872503 12553582 1 18337971037905267282 12623949 98 17470749053127796227 12788726 201 18337393725480870746 14022347 108 18335130999291301961 140371 6 18339642377036672617 14251740 79 18196097633536502687 14251757 5 18187375349727879663 14725015 67 18267859497739103178 14790565 3 18263640667998122925 14866123 147 17982741766090641859 15475509 8 18342177722813168669 15664445 248 18337390573281304688 16752209 62 18188767236811319609 17093844 170 18336538383034068234 20600515 1 18187913032235808613 20642791 178 16608565360522708833 20645477 70 17988646336926906302 21279426 13 18339351973481791037 21285901 2 18272080595760184621 22440779 20 16519101823549879067 22907989 373 17897475859169405900 23557571 272 18412536609624202432 23559900 14 18410009966247084420 3004659 81 18187077347970188794 3027735 51 18126291835281432975 314173 41 18192719057716376162 38695281 34 17404020813134364808 484985 159 16268574534069762118 7399639 24 18058431249447820288 9709674 26 18412545414217202358 > 514.97 9.76 4.82 1.73 0.01 1.76 0.17 -5.58 5.49 1.02 -1.28 -0.93 -0.36 2.23 > 1067.223 > 295.5 > 2 5 10 $$$$