3608891 -OEChem-05112414243D 48 51 0 0 0 0 0 0 0999 V2000 4.1730 -1.4988 -2.9012 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.0517 -2.0746 0.2800 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5689 1.0861 -1.3781 S 0 0 0 0 0 0 0 0 0 0 0 0 -9.7331 1.1893 -0.8777 F 0 0 0 0 0 0 0 0 0 0 0 0 4.2019 -3.0904 -0.7393 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6281 -2.2459 1.5959 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0599 -1.2400 1.7639 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4188 3.7235 0.5032 O 0 5 0 0 0 0 0 0 0 0 0 0 5.9389 2.3962 2.1845 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3889 -1.6941 0.4477 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4943 0.0775 -0.1425 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.6829 -0.3446 0.7648 N 0 0 0 0 0 0 0 0 0 0 0 0 5.9917 2.6328 0.9533 N 0 3 0 0 0 0 0 0 0 0 0 0 -0.2569 -0.4949 0.4196 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5989 -0.5361 1.6861 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1237 -1.6356 -0.5256 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0862 -0.5424 1.3474 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6186 -1.6267 -0.8288 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7073 -0.6060 0.7751 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6494 -0.5515 -0.3822 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0751 0.4161 0.5186 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6942 -0.3214 -1.7503 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8873 0.1781 -0.1149 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5544 1.6361 0.0417 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1735 0.8987 -2.2272 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6037 1.8775 -1.3312 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1292 0.7733 -0.7143 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9884 -0.0114 0.4343 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3873 1.1918 -1.1769 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1496 -0.3896 1.1430 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5203 0.8038 -0.4571 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.4053 0.0233 0.6881 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0724 0.4647 -0.0819 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3720 -1.4347 2.2753 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3688 0.3246 2.3257 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4400 -1.5573 -1.4632 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1517 -2.5995 -0.0767 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3411 0.4046 0.8612 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6544 -0.6290 2.2790 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8350 -2.4984 -1.4526 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8621 -0.7106 -1.3750 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0514 0.5560 -0.9225 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0318 0.2224 1.5866 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2181 1.1028 -3.2941 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9706 2.8160 -1.7388 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4851 1.8008 -2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0713 -0.9991 2.0389 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2977 -0.2688 1.2347 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 2 5 2 0 0 0 0 2 6 2 0 0 0 0 2 10 1 0 0 0 0 2 20 1 0 0 0 0 3 23 1 0 0 0 0 3 27 1 0 0 0 0 4 31 1 0 0 0 0 7 19 2 0 0 0 0 8 13 1 0 0 0 0 9 13 2 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 19 1 0 0 0 0 11 23 1 0 0 0 0 11 42 1 0 0 0 0 12 23 2 0 0 0 0 12 28 1 0 0 0 0 13 24 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 19 1 0 0 0 0 14 33 1 0 0 0 0 15 17 1 0 0 0 0 15 34 1 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 20 21 1 0 0 0 0 20 22 2 0 0 0 0 21 24 2 0 0 0 0 21 43 1 0 0 0 0 22 25 1 0 0 0 0 24 26 1 0 0 0 0 25 26 2 0 0 0 0 25 44 1 0 0 0 0 26 45 1 0 0 0 0 27 28 2 0 0 0 0 27 29 1 0 0 0 0 28 30 1 0 0 0 0 29 31 2 0 0 0 0 29 46 1 0 0 0 0 30 32 2 0 0 0 0 30 47 1 0 0 0 0 31 32 1 0 0 0 0 32 48 1 0 0 0 0 M CHG 2 8 -1 13 1 M END > 3608891 > 1 > 1 123 15 113 103 24 133 107 115 11 39 28 53 134 117 25 52 63 67 88 26 132 105 60 8 34 110 90 126 33 78 13 40 58 45 20 106 101 131 94 21 2 55 54 73 125 44 104 42 69 108 32 31 119 118 111 57 22 16 87 89 91 12 122 121 72 6 75 37 38 97 43 85 83 92 86 62 3 120 29 128 79 76 116 74 71 5 77 17 19 68 100 129 99 48 98 51 59 66 36 93 9 135 4 35 49 95 30 84 82 47 102 65 96 18 7 130 64 109 46 14 10 61 124 112 27 56 50 80 41 70 136 81 114 127 23 > 37 1 -0.18 10 -0.85 11 -0.49 12 -0.57 13 0.91 14 0.06 17 0.36 18 0.36 19 0.57 2 1.45 20 -0.01 21 -0.15 22 0.18 23 0.44 24 0.13 25 -0.15 26 -0.15 27 0.04 28 0.23 29 -0.15 3 -0.08 30 -0.15 31 0.19 32 -0.15 4 -0.19 42 0.37 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.65 6 -0.65 7 -0.57 8 -0.52 9 -0.52 > 7.2 > 11 1 11 donor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 1 8 anion 1 9 acceptor 5 3 12 23 27 28 rings 6 10 14 15 16 17 18 rings 6 20 21 22 24 25 26 rings 6 27 28 29 30 31 32 rings > 32 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 0037113B00000001 > 69.783 > 55.996 > 10 15 16298391279116553509 10299344 5 15482673455762819783 10533779 1 18127122203438558552 10638233 991 18060423504049801849 10666366 153 11311784955956566209 10673678 19 18341617048585401862 11135609 127 18343012329257969528 11181472 205 17630618821638053785 11211813 74 18412823582391420225 11408170 132 16773519855089844337 11607047 191 18198328741632768648 11719270 70 8718827591852104641 11796584 16 12247668379398053644 11991303 11 18341893009321049231 12422481 6 13479399579186884054 125118 31 17603869966712387317 12539765 74 18200038335721069071 12664476 115 17749390334827340358 13150687 139 17203057387390748564 13617811 41 16415478251031322352 13692114 37 15791736312468590467 13782708 43 10231753362636036387 13914758 101 7997978968737067023 14251757 52 18411979165697333785 14461889 52 17458352969582253251 14537116 161 16845573114698733297 14675020 138 16443342070391734466 15183329 4 16702302352127547665 15361156 5 17489866060373499783 1754908 1 13407087985853653941 19301679 30 10953722401374991878 20157964 124 18408605838243126078 20554085 129 17675922110230945721 20578428 11 12607110856081383186 20721686 124 18202567277142937622 21344244 181 11527946776617920437 21521721 280 18413110554825705499 21641784 216 17916876720172226393 21792934 111 17385996239835977701 22149856 69 17676779660966547913 23522609 53 16055782917698959043 23569943 247 13829032113572231535 24771293 8 17896315985934492116 3044373 193 18040720246842097230 34797466 226 18131356288648633231 4093350 32 18413109441811783070 4112364 45 18338784698738648808 44249763 50 18263081166380908611 44317340 157 18409166601857779310 445580 126 18342449370809566040 4760202 170 17822281389398548181 4918590 3 18338788009815984447 5104073 3 13984960548934226033 5109719 28 17750249134675934049 5372103 7 18200030798053880104 60111433 81 18120660381870319932 9962374 69 8574425397018570768 > 611.57 26.48 2.61 2 51.21 0.93 0.58 14.77 2.59 -7.05 -0.42 -3.03 0.04 2.87 > 1297.917 > 344.8 > 2 5 10 $$$$