22100938 -OEChem-04232406383D 40 43 0 1 0 0 0 0 0999 V2000 -5.5400 2.8890 -1.4850 Cl 0 0 0 0 0 0 0 0 0 0 0 0 8.1707 -0.5562 -0.4300 Cl 0 0 0 0 0 0 0 0 0 0 0 0 2.3730 1.4369 0.5258 S 0 0 0 0 0 0 0 0 0 0 0 0 -2.1992 -1.1062 -0.2567 N 0 0 1 0 0 0 0 0 0 0 0 0 2.9938 -0.9606 -0.1943 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7489 -0.7349 1.0870 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4492 0.0742 0.9911 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2164 -1.9866 -0.9050 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5952 -0.5522 0.0829 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5150 -1.7406 -0.2159 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2068 -1.5119 -0.7828 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9852 -0.1728 0.0969 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5915 -0.7097 -0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1831 -0.2561 -0.0755 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0463 1.0804 0.3118 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5685 0.4734 -0.7568 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6135 -0.9367 0.9034 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5674 1.4295 -0.5735 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6125 0.0193 1.0868 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4794 -0.7651 -0.3071 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1579 1.9228 0.4746 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5894 1.2024 0.3483 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5905 0.0679 -0.1468 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4295 1.3941 0.2391 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5900 -1.6267 1.7088 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4894 -0.1125 1.6033 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0439 0.1810 2.0050 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6817 1.0814 0.6211 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4580 -2.0513 -1.9728 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2670 -3.0036 -0.4942 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5563 -2.5220 0.5542 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7334 -2.2325 -1.1736 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9238 -1.9979 -1.4407 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7836 0.6532 -1.4880 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6442 -1.8542 1.4849 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4082 -0.1576 1.8045 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6009 -1.8023 -0.6086 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0397 2.9592 0.7757 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3745 1.9383 0.5016 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2945 2.0418 0.3637 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 2 23 1 0 0 0 0 3 12 1 0 0 0 0 3 15 1 0 0 0 0 4 6 1 0 0 0 0 4 8 1 0 0 0 0 4 10 1 0 0 0 0 5 12 2 0 0 0 0 5 14 1 0 0 0 0 6 7 1 0 0 0 0 6 25 1 0 0 0 0 6 26 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 11 1 0 0 0 0 8 29 1 0 0 0 0 8 30 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 31 1 0 0 0 0 10 32 1 0 0 0 0 11 33 1 0 0 0 0 13 16 2 0 0 0 0 13 17 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 18 1 0 0 0 0 16 34 1 0 0 0 0 17 19 2 0 0 0 0 17 35 1 0 0 0 0 18 22 2 0 0 0 0 19 22 1 0 0 0 0 19 36 1 0 0 0 0 20 23 2 0 0 0 0 20 37 1 0 0 0 0 21 24 2 0 0 0 0 21 38 1 0 0 0 0 22 39 1 0 0 0 0 23 24 1 0 0 0 0 24 40 1 0 0 0 0 M END > 22100938 > 0.6 > 5 93 23 116 88 104 21 105 17 16 99 11 96 67 110 83 113 6 91 19 92 117 24 109 33 103 2 115 101 18 7 111 25 112 31 100 76 1 85 32 102 15 114 75 12 98 106 34 97 29 30 94 22 81 51 95 89 48 86 28 77 20 4 78 43 65 47 73 70 3 71 35 68 87 69 82 26 80 14 39 9 72 27 8 108 84 66 42 59 13 54 45 60 62 10 44 74 46 38 63 79 55 50 107 61 36 57 40 90 64 49 56 58 41 52 37 53 > 32 1 -0.18 10 0.41 11 -0.29 12 0.33 13 -0.14 14 0.23 15 0.04 16 -0.15 17 -0.15 18 0.18 19 -0.15 2 -0.18 20 -0.15 21 -0.15 22 -0.15 23 0.18 24 -0.15 3 -0.08 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.81 40 0.15 5 -0.57 6 0.27 7 0.14 8 0.41 9 -0.09 > 3.8 > 6 1 4 cation 1 5 acceptor 5 3 5 12 14 15 rings 6 13 16 17 18 19 22 rings 6 14 15 20 21 23 24 rings 6 4 6 7 8 9 11 rings > 24 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 01513BCA00000005 > 52.1065 > 30.519 > 10 15 18259706684128494539 10066227 112 18341891904817302540 100830 39 18408603634956714109 10165383 225 18273217479153631603 10554248 39 17275111639237284004 106641 1 14201405996967557761 10674148 151 18186518809696877538 10730089 173 18407759223000927409 10763959 59 18410574028666243784 10835480 77 17988354996637280808 11089746 13 15913326909828095594 11135926 11 17346602950158195607 11315181 36 17060063687404137906 11646440 116 13984661464939690254 11719270 70 17775287149735452942 12236239 1 18059295469707723390 12516196 113 11386364854831916607 12596602 18 15430038773020841213 13073987 5 17749105561379205795 13167372 99 18412263934919183296 13533116 47 16558475188991185990 13914758 101 18335700525309060810 14251752 14 18412823581952914328 14251764 18 13984663672220525066 14647877 103 17386002806925792453 14849402 71 16443924884521563708 14856354 85 16370731456639267947 14933364 13 18407761443039758784 15183329 4 18202280290524972161 15238133 3 17749396965940347380 15461852 350 18411975893528366855 15604295 49 18269550710723209448 15716309 27 12179841710673048851 17780758 139 11891332016230152245 18222031 100 13183025133345625418 19611394 137 18043542805698460187 20281389 69 18408885148350337921 20511986 3 17774428486903954886 21033648 29 18340757256415460896 21054139 6 12679457590689589420 21236236 1 17846788368908331881 21315763 28 18340768229661353707 21424621 283 17894630344256269760 21756936 100 18113614591363066611 21859007 373 18340192021793015524 220451 1 16732977657127582738 23402539 116 15913331307779596035 23536379 177 18408322202670901962 23559900 14 17203038703169765754 23569914 2 17619575454854691273 23569943 247 9293086053084505052 2838139 119 18411974771840412157 28498 318 18201725029612972326 2916195 48 18333730213378041339 29717793 49 17132123450764189652 3004659 81 18341895208464512634 3009799 131 16702020876607596346 335352 9 18202003252898279430 4073 2 18115311206297667074 4938544 92 15791719764766544623 504843 32 17632009845022436519 5104073 3 17603861144828235219 59682541 35 7853567982063169806 59755656 215 18342179938699665422 59755656 520 17822288019825875570 7226269 152 18060139842923921595 > 491.54 22.04 2.13 1.04 10.02 0.92 -0.03 7.24 -0.47 -2 -0.64 -1.18 0.16 1.89 > 1043.129 > 277.4 > 2 5 10 $$$$