70125258 -OEChem-04242400223D 51 54 0 0 0 0 0 0 0999 V2000 -6.5734 4.2081 -0.0301 Cl 0 0 0 0 0 0 0 0 0 0 0 0 5.6729 0.9828 0.0456 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4255 -0.8563 -0.0478 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8984 0.4976 -0.1227 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.3067 -1.2089 0.0879 N 0 0 0 0 0 0 0 0 0 0 0 0 6.6789 -0.0804 -0.0860 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1119 2.2153 -0.6236 C 0 0 0 0 0 0 0 0 0 0 0 0 8.0177 0.3494 0.5156 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4322 2.7203 -0.0394 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5143 1.6489 -0.1078 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3867 0.5392 -0.4914 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7163 -0.4279 0.4798 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7558 -1.7519 0.8843 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4165 -2.2026 0.3646 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6758 -1.3361 0.4049 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9162 -1.7544 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2684 -3.4877 -0.1575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0460 -0.8587 -0.0352 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0644 -3.0394 -0.5991 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9719 -3.9059 -0.6397 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1471 1.0600 -0.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0086 -0.0255 0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5834 2.3847 -0.0898 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3910 0.2056 0.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9624 2.5963 0.0117 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8518 1.5275 0.1445 C 0 0 0 0 0 0 0 0 0 0 0 0 6.8243 -0.3524 -1.1400 H 0 0 0 0 0 0 0 0 0 0 0 0 6.3743 -0.9886 0.4426 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3606 3.0028 -0.4873 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2236 2.0539 -1.7040 H 0 0 0 0 0 0 0 0 0 0 0 0 7.9082 0.4822 1.5995 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7626 -0.4401 0.3641 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7608 3.6128 -0.5839 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2808 3.0207 1.0053 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7881 1.4714 -1.1551 H 0 0 0 0 0 0 0 0 0 0 0 0 9.4177 1.9927 0.4078 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7171 1.4020 -0.6115 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5010 0.0899 -1.4870 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3343 -1.3153 0.6483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5762 0.0714 1.4471 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5664 -1.3309 -0.9397 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5986 -1.2538 1.8501 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3826 -2.6297 1.0889 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5417 -0.3434 0.8290 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1111 -4.1728 -0.1974 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0214 -3.3848 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0868 -4.9059 -1.0475 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0322 1.0077 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8806 3.2046 -0.1935 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0900 -0.6182 0.2836 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9219 1.7079 0.2220 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 6 1 0 0 0 0 2 7 1 0 0 0 0 2 11 1 0 0 0 0 3 12 1 0 0 0 0 3 13 1 0 0 0 0 3 41 1 0 0 0 0 4 18 1 0 0 0 0 4 21 1 0 0 0 0 4 48 1 0 0 0 0 5 18 2 0 0 0 0 5 22 1 0 0 0 0 6 8 1 0 0 0 0 6 27 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 12 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 12 39 1 0 0 0 0 12 40 1 0 0 0 0 13 14 1 0 0 0 0 13 42 1 0 0 0 0 13 43 1 0 0 0 0 14 15 2 0 0 0 0 14 17 1 0 0 0 0 15 16 1 0 0 0 0 15 44 1 0 0 0 0 16 18 1 0 0 0 0 16 19 2 0 0 0 0 17 20 2 0 0 0 0 17 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 20 47 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 22 24 1 0 0 0 0 23 25 2 0 0 0 0 23 49 1 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 25 26 1 0 0 0 0 26 51 1 0 0 0 0 M END > 70125258 > 1 > 1 74 24 23 20 9 54 30 76 21 26 28 40 27 77 68 63 43 66 25 19 14 36 51 67 57 78 5 69 13 47 12 73 32 65 58 50 44 16 22 17 42 4 38 59 35 6 61 3 60 10 29 62 45 72 34 71 7 33 31 41 49 64 2 52 46 39 18 56 15 11 75 79 48 8 37 70 53 55 > 32 1 -0.18 11 0.27 12 0.27 13 0.41 14 -0.14 15 -0.15 16 0.05 17 -0.15 18 0.13 19 -0.15 2 -0.81 20 -0.15 21 -0.15 22 0.23 23 -0.15 24 -0.15 25 0.18 26 -0.15 3 -0.9 4 0.03 41 0.36 44 0.15 45 0.15 46 0.15 47 0.15 48 0.27 49 0.15 5 -0.57 50 0.15 51 0.15 6 0.27 7 0.27 > 7.2 > 9 1 2 cation 1 3 cation 1 3 donor 1 4 donor 3 4 5 18 cation 5 4 5 18 21 22 rings 6 14 15 16 17 19 20 rings 6 2 6 7 8 9 10 rings 6 21 22 23 24 25 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 042E06CA00000001 > 37.9943 > 45.78 > 10050765 1 18410575080670130162 10280341 67 18341315739593079000 10369192 42 18412262827023232799 10411042 1 17690842680958886319 10625338 131 18410286996165415464 10904742 90 18409446972848104834 11297750 10 17127039488637978507 11408170 132 18336557123184767308 11409948 8 18261126158679226665 11421887 45 18339909476906263832 11475781 23 18202292407598340364 12107183 9 18260548965743865228 12760667 363 9943807798513682031 12895836 83 18412261757080776419 12895837 130 18263931101901430164 13167372 99 18335137635917704448 13248334 5 17978228262285725419 13540713 5 18337933641362212162 14257110 125 18409446990307795723 14394314 77 18337676313277071977 14919807 6 18340503197043117820 14931854 50 17846501391872708496 15152005 290 18411135818582323645 15183329 4 17418381302850008210 15198563 99 17913473917164633647 15439362 3 18340488868363174982 15510800 12 11242244130696321056 155225 6 18267305331489564001 15604295 49 18196931296482183064 15778101 99 18409449228191725674 15803439 3 16773791489510399575 15890870 6 18411417298133790649 16126227 98 18411702110046681401 16989713 51 17416396783036130799 16992727 255 18412265043221589272 19053607 189 18196358239679060153 19302320 297 18186809097340668788 19438510 23 18186240623620857906 19611394 137 17896896541539212795 20621476 66 18409167736287970162 20691028 202 18410007767182156872 21298829 104 18408606950449959652 21424621 283 18333450967505539226 21585482 111 18188770522652225373 21756936 100 18341326777416027159 23522609 53 17604723308585333588 23569943 247 9222646923046136821 270888 7 18410011009554859075 2748736 6 18410003321479347628 2838139 119 18341327885722778470 3411729 13 18263925445182250643 3627633 1 17834394905515904423 3918712 181 18339920407507679417 393628 194 18410011027057476165 406291 66 9295278439623593065 4366758 26 18335709342561772516 437795 171 17901099716383576197 44249763 50 17702370935741697618 44802255 64 17846222210625085110 4516262 110 17968083244837048830 474113 269 7997388488180818609 5219985 13 18412260618898807111 5265222 85 18341330101593795288 563151 74 16950564354990580706 5874358 3 13624684708545277209 5911458 16 18259704510696155848 6327066 14 18410853244210075311 636775 72 18339921644932832544 7808743 9 18411133654008886467 99344 41 18409449163677448028 > 517.01 24.97 4.73 0.73 34.9 0.47 -0.01 -31.03 -0.25 -4.74 0.67 0.24 0.13 -0.76 > 1101.78 > 289 > 2 5 10 $$$$