1086050 -OEChem-04192400263D 46 49 0 0 0 0 0 0 0999 V2000 3.1731 2.0946 -1.1393 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0735 -1.7434 0.3925 S 0 0 0 0 0 0 0 0 0 0 0 0 1.4041 -1.6511 -1.2029 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.7379 0.0806 0.0806 N 0 0 0 0 0 0 0 0 0 0 0 0 -7.5890 0.0413 0.2509 N 0 0 0 0 0 0 0 0 0 0 0 0 0.8720 0.1195 0.2505 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4795 1.3309 0.2708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4334 -1.1413 0.5043 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8936 1.2095 -0.3026 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8481 -1.1829 -0.0776 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3392 0.0897 0.1238 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.9562 -0.0331 -0.2631 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6437 1.0246 0.9162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5841 -0.8355 -0.6245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2494 1.0342 0.9583 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1899 -0.8259 -0.5822 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5226 0.1089 0.2093 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1642 -0.4821 -0.2370 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7143 -0.7409 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2251 0.5044 -0.1611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4969 -0.7713 0.3428 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8364 0.6458 -0.4954 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2957 1.4251 -0.2652 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7957 -1.1449 0.7402 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5853 1.0576 0.1279 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8304 -0.2145 0.6251 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9758 2.1616 -0.2392 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5346 1.5727 1.3400 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4747 -1.1705 1.6009 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9033 -2.0430 0.1769 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4433 2.1258 -0.0555 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8409 1.1459 -1.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7935 -1.3235 -1.1656 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3643 -2.0565 0.3390 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.9852 -0.1364 -1.3539 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5198 0.8649 0.0133 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4866 -0.8843 0.1781 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1761 1.7527 1.5230 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0840 -1.5646 -1.2587 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7417 1.7665 1.5810 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7137 -1.5752 -1.1963 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2970 0.8281 0.8447 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1292 2.4277 -0.6516 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9968 -2.1386 1.1305 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3986 1.7728 0.0431 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8365 -0.4912 0.9284 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 18 1 0 0 0 0 2 21 1 0 0 0 0 3 19 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 11 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 12 1 0 0 0 0 6 17 1 0 0 0 0 6 19 1 0 0 0 0 6 42 1 0 0 0 0 7 9 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 13 2 0 0 0 0 11 14 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 15 1 0 0 0 0 13 38 1 0 0 0 0 14 16 2 0 0 0 0 14 39 1 0 0 0 0 15 17 2 0 0 0 0 15 40 1 0 0 0 0 16 17 1 0 0 0 0 16 41 1 0 0 0 0 18 19 1 0 0 0 0 18 22 2 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 23 2 0 0 0 0 21 24 2 0 0 0 0 23 25 1 0 0 0 0 23 43 1 0 0 0 0 24 26 1 0 0 0 0 24 44 1 0 0 0 0 25 26 2 0 0 0 0 25 45 1 0 0 0 0 26 46 1 0 0 0 0 M END > 1086050 > 0.8 > 1 11 8 3 4 13 5 6 14 12 10 7 2 9 > 34 1 -0.12 10 0.27 11 0.1 12 0.27 13 -0.15 14 -0.15 15 -0.15 16 -0.15 17 0.12 18 -0.05 19 0.71 2 -0.08 21 0.04 22 0.12 23 -0.15 24 -0.15 25 -0.15 26 -0.15 3 -0.57 38 0.15 39 0.15 4 -0.84 40 0.15 41 0.15 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 5 -0.81 6 -0.55 7 0.37 8 0.37 9 0.27 > 5.2 > 8 1 3 acceptor 1 4 cation 1 5 cation 1 6 donor 5 2 18 20 21 22 rings 6 11 13 14 15 16 17 rings 6 20 21 23 24 25 26 rings 6 4 5 7 8 9 10 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0010926200000001 > 85.0359 > 40.662 > 10 15 18341894099455926510 10050765 1 17982737376565382755 10162869 55 18335696182997079759 10299344 5 18410572890061612187 10319688 140 14260809234641514468 10835480 77 18340767027840754765 11315181 36 18272934921760675505 11638347 137 17676487224911382418 11719270 70 18272088279741838422 11724838 91 18412825802408983822 12107698 1 17749107785755871524 12166972 35 18408324406506569944 12236239 1 18411138034996353874 12516196 113 14979956965287329115 12741549 16 16732975432735606548 12838862 33 17917415519597744873 13533116 47 17023457552364937170 13835254 42 16701472152282543016 13885169 127 18114179714364055301 13914758 101 17748825189760839625 14118638 360 16343432708465859106 14123256 10 17704071793702747689 14170010 4 18040435508302145308 14251764 18 18409729568832424396 14251764 46 18343301466208279715 15131766 46 17607537026933204548 15183329 4 18409176501936809605 15419008 145 18261383396332896672 15461852 350 17417807374907320551 15840311 113 18410576224122487004 15849732 13 18412545418127015805 16120349 18 18335979848386291348 16989713 51 17130696366392494831 18335252 98 18272374178946125583 19301679 30 18117832210914935914 20157964 124 18408606946629323602 21150785 3 17060620006138758149 21267235 1 18335139757731983406 21315763 28 18334294271248558037 22224240 67 17603303756604663618 23559900 14 17895477041525021921 249057 25 18261970586633421725 249057 3 18040718090879160839 335352 9 18060695101508722421 3411729 13 14057869212981812062 34797466 226 16558755637702710696 4073 2 17749397013116799130 4098825 35 18114177523493319829 4325135 7 18411982468516394551 4339292 15 17417238966868722063 5283156 175 18411982450972567522 5486654 2 17561365088527819382 59682541 35 17775001319086663683 59755656 520 17748823051178681355 67123 10 18410291420207933315 99344 41 18407759218563756275 > 519.97 26.14 1.65 0.9 17.39 0.18 0.03 1.3 -2.23 -1.09 0.18 -0.24 0.04 -0.86 > 1109.703 > 291.7 > 2 5 10 $$$$