5455161 -OEChem-04192406283D 44 47 0 0 0 0 0 0 0999 V2000 6.5537 -2.4636 0.3512 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -5.1906 -2.0820 -2.7899 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.6904 1.1375 -0.0322 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4243 0.3833 0.7463 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7166 -3.4258 1.0973 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9545 -4.0021 -0.7198 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2353 1.5201 -0.3041 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4318 2.7469 -0.9343 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2593 2.5824 -0.2360 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2906 3.3783 -0.9015 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9234 1.3258 0.1623 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2406 0.5780 -0.1512 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0162 2.8941 -0.0185 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9649 2.0462 0.6477 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4724 0.5208 0.8923 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9310 -0.7862 -0.1130 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0621 4.7362 -1.4711 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5750 0.9824 -0.0333 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2509 2.0380 1.9794 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3413 -0.5011 0.3808 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2396 1.0389 2.1450 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9429 -1.7339 0.0410 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5869 0.0346 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2709 -1.3234 0.1579 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3461 -0.8033 -0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1902 -1.2010 1.2441 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1911 -1.7956 -1.4816 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0352 -2.1932 0.7471 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5655 -3.1418 0.0736 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0356 -2.4904 -0.6158 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3983 3.8532 -0.3573 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9130 -1.1395 -0.2513 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3008 4.6848 -2.2541 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9891 5.1228 -1.9034 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7287 5.4167 -0.6830 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8458 2.0352 -0.0526 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8158 2.6612 2.7482 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7132 0.7451 3.0711 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6166 0.3710 0.2120 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7030 -0.2851 -1.6915 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2137 -0.9930 2.3108 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6930 -2.7345 1.4209 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6931 -3.2631 -1.0031 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4674 -4.3745 1.1128 H 0 0 0 0 0 0 0 0 0 0 0 0 1 24 1 0 0 0 0 2 27 1 0 0 0 0 3 14 1 0 0 0 0 3 15 1 0 0 0 0 4 11 2 0 0 0 0 5 29 1 0 0 0 0 5 44 1 0 0 0 0 6 29 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 12 1 0 0 0 0 8 10 2 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 13 2 0 0 0 0 10 17 1 0 0 0 0 12 16 2 0 0 0 0 12 18 1 0 0 0 0 13 14 1 0 0 0 0 13 31 1 0 0 0 0 14 19 2 0 0 0 0 15 20 1 0 0 0 0 15 21 2 0 0 0 0 16 22 1 0 0 0 0 16 32 1 0 0 0 0 17 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 18 23 2 0 0 0 0 18 36 1 0 0 0 0 19 21 1 0 0 0 0 19 37 1 0 0 0 0 20 25 2 0 0 0 0 20 26 1 0 0 0 0 21 38 1 0 0 0 0 22 24 2 0 0 0 0 22 29 1 0 0 0 0 23 24 1 0 0 0 0 23 39 1 0 0 0 0 25 27 1 0 0 0 0 25 40 1 0 0 0 0 26 28 2 0 0 0 0 26 41 1 0 0 0 0 27 30 2 0 0 0 0 28 30 1 0 0 0 0 28 42 1 0 0 0 0 30 43 1 0 0 0 0 M END > 5455161 > 0.8 > 1 104 99 12 68 16 62 97 78 23 64 85 29 100 20 89 63 65 75 11 26 58 105 81 22 70 13 27 95 5 73 19 92 33 76 83 71 66 14 2 77 46 96 79 86 59 25 21 7 103 84 10 72 55 15 74 31 61 80 93 49 3 106 18 82 101 91 60 41 94 28 102 44 69 39 67 9 53 6 88 45 90 57 38 98 17 36 43 52 24 35 54 30 8 37 87 42 4 40 50 51 34 32 56 48 47 > 41 1 -0.18 10 0.37 11 0.62 12 0.12 13 -0.11 14 0.09 15 0.09 16 -0.15 17 0.06 18 -0.15 19 -0.15 2 -0.19 20 0.05 21 -0.15 22 0.09 23 -0.15 24 0.18 25 -0.15 26 -0.15 27 0.19 28 -0.15 29 0.63 3 -0.28 30 -0.15 31 0.15 32 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.57 40 0.15 41 0.15 42 0.15 43 0.15 44 0.5 5 -0.65 6 -0.57 7 -0.11 8 -0.51 9 0.03 > 4.2 > 10 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 acceptor 3 5 6 29 anion 5 3 14 15 19 21 rings 5 7 8 9 10 11 rings 6 12 16 18 22 23 24 rings 6 20 25 26 27 28 30 rings > 30 > 0 > 0 > 1 > 0 > 0 > 1 > 1 > 00533D3900000001 > 98.2009 > 50.807 > 10074138 170 16915683388477780417 10622 236 18342452656274989167 10928967 22 17832727685363410466 11069576 57 18338519771479970341 11135926 11 17900559061362262037 11497681 19 18341619179706735038 11552529 35 18127412242072921088 11963148 33 18046909278359658298 12107183 9 18268164080494305329 12422481 6 17346605123226862431 12559416 138 18339917130310924447 12596602 18 17632579340552690080 13009979 54 18201730543507195553 13540713 5 18266481908675599201 1361 2 18336269062994101440 13690498 29 17614586752082614590 13782708 43 18200592476707037506 13911987 19 17250074870373331805 14429380 30 18335424534731826106 1454969 45 18335988657870682636 14950920 106 17203605956500913842 15320294 125 17917716833756455335 15361156 5 17899439518628801508 19301676 85 17831853552476749655 19315092 285 18060700619524074088 19319366 153 17837774795837941701 20028762 73 18341332215388163282 20775530 9 18412542085438200299 21049683 118 15047282149985102851 21133410 171 17246910161927177939 21344244 181 17397247344576102077 21458453 9 12750380588149982919 22393880 68 17241598593605049017 23559900 14 18261392320936847257 314194 84 18339648935445815625 3882209 13 17320103495478642762 4015057 19 18041851726022610833 437795 70 17313649491873839893 46194498 28 17241891080519528901 463206 1 18128254695707827267 50009960 94 17533479155468193082 5028188 123 18129962083322181148 5081480 168 16009044890473999317 5223283 242 17677314058140740933 5309563 4 18335423431083096528 56633871 153 18124047740796943033 57035037 87 14129335256963782660 6058803 2 18196680525541168185 613672 6 18187366527775246864 636775 72 8861495801668383702 6431902 208 18410292501764706243 66674814 147 18334297560993502186 6677587 24 16747006515012801317 6691757 9 17630899205535173497 70251023 43 18334576893119330169 7288768 16 11743833664597545037 7970288 3 18409730655459572498 > 578.54 15.62 5.26 1.52 4.08 1.55 0.18 -18.26 0.87 -3.41 1.67 2.66 0.07 -2.7 > 1279.668 > 312.5 > 2 5 10 $$$$