49790448 -OEChem-04192421473D 43 46 0 1 0 0 0 0 0999 V2000 3.8617 4.6275 -0.7919 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -0.1444 -3.4069 -0.6592 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.4048 -2.4612 0.1599 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.5767 -0.8961 -1.5550 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4495 -3.6098 1.0933 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3930 -1.1349 -1.3643 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6249 -2.2800 -1.4230 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2040 -1.5874 -0.2167 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8755 -2.8815 0.1222 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2104 -0.9520 0.4796 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9532 -1.9014 -0.8357 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6099 0.4019 0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8393 -1.6555 1.5055 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4290 -2.9631 1.7691 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8763 -0.3667 -1.2100 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6171 0.6350 -0.7658 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9894 1.4757 0.8093 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7387 0.7932 -0.2632 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0040 1.9415 -1.0635 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3763 2.7823 0.5117 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7344 0.5731 1.1142 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6147 2.0897 -0.7626 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3837 3.0152 -0.4246 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6062 1.6495 1.9922 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4864 3.1660 0.1152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4822 2.9458 1.4927 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0065 -1.1182 -2.2714 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0536 -0.1498 -1.2046 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7875 -2.6066 -2.4573 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6362 -1.2118 2.0950 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1112 -0.5039 -2.3684 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3685 -0.0558 -2.1381 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4905 -1.1576 -0.7643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8998 -3.5392 2.5594 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1107 -0.1907 -1.2731 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2016 1.3116 1.5408 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7903 2.1081 -1.7953 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8837 3.6093 1.0168 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8333 -0.4307 1.5178 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6146 2.2739 -1.8337 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6034 1.4782 3.0647 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3891 4.1755 -0.2735 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3822 3.7839 2.1762 H 0 0 0 0 0 0 0 0 0 0 0 0 1 23 1 0 0 0 0 2 7 1 0 0 0 0 2 9 1 0 0 0 0 3 11 2 0 0 0 0 4 11 1 0 0 0 0 4 15 1 0 0 0 0 4 31 1 0 0 0 0 5 9 2 0 0 0 0 5 14 1 0 0 0 0 6 7 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 11 1 0 0 0 0 7 29 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 12 16 2 0 0 0 0 12 17 1 0 0 0 0 13 14 2 0 0 0 0 13 30 1 0 0 0 0 14 34 1 0 0 0 0 15 18 1 0 0 0 0 15 32 1 0 0 0 0 15 33 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 17 20 2 0 0 0 0 17 36 1 0 0 0 0 18 21 2 0 0 0 0 18 22 1 0 0 0 0 19 23 2 0 0 0 0 19 37 1 0 0 0 0 20 23 1 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 22 25 2 0 0 0 0 22 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 26 1 0 0 0 0 25 42 1 0 0 0 0 26 43 1 0 0 0 0 M END > 49790448 > 0.8 > 1 7 59 39 49 54 43 6 20 11 44 52 26 41 60 50 53 24 35 56 37 38 31 29 51 46 48 13 47 27 45 17 33 23 42 4 28 36 55 57 30 16 34 40 8 9 10 12 5 22 18 58 2 3 15 14 32 21 25 19 > 36 1 -0.18 11 0.57 13 -0.15 14 0.16 15 0.44 16 -0.15 17 -0.15 18 -0.14 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 0.18 24 -0.15 25 -0.15 26 -0.15 3 -0.57 30 0.15 31 0.37 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.73 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.62 6 0.14 7 0.34 8 -0.14 9 0.39 > 5.6 > 6 1 3 acceptor 1 4 donor 5 2 6 7 8 9 rings 6 12 16 17 19 20 23 rings 6 18 21 22 24 25 26 rings 6 5 8 9 10 13 14 rings > 26 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 02F7BDF000000001 > 72.4815 > 30.562 > 10006869 2 18339357599810398635 10291535 26 17472701802942400792 10483366 6 17697063365497377694 10940486 97 17916009179902590102 12156800 1 16537143812528362601 12293681 4 17545602718182707552 12422481 6 17905858437515741386 12633257 1 18048593720970344875 12788726 201 17762050347763949088 12978246 48 18341890745450601985 13122387 1 18199187274470371833 13583140 156 17970071054617397195 13590594 115 17976257942133049490 14251757 17 17416155873740161204 14289585 56 17968384459547178524 14790565 3 18408600379824671248 14955137 171 18190174595317279402 15003188 8 17405973077617542145 151778 21 18340216172035470505 15475509 8 18270686347346746726 17093844 170 16539039941626333976 17921350 177 17610331650013867469 19311894 1 18129958839719584388 20465049 17 18197521582883331356 20739085 24 18051117113110337634 21860390 5 18121220870194296450 21864079 5 18342457015365828501 22749437 52 17772456903451366441 235170 7 12677736812522124513 3534868 343 17985232306384698719 38570 142 18263945331254598342 469060 322 17681558357285244571 474 4 18126561211735885623 474144 1 18341048506410936449 5048184 11 18342742905564320057 5081480 168 16983802449753707231 5895379 119 18060132129146846338 > 515.24 8.7 5.78 1.66 3.81 1.49 -0.36 8.76 -0.19 -3.61 -0.38 0.6 -0.34 -3.16 > 1129.837 > 279.8 > 2 5 10 $$$$