57403794 -OEChem-04192400263D 50 52 0 0 0 0 0 0 0999 V2000 3.9425 0.2472 2.3939 Cl 0 0 0 0 0 0 0 0 0 0 0 0 1.5587 4.4923 -0.6736 Cl 0 0 0 0 0 0 0 0 0 0 0 0 3.6183 -0.6864 -0.9227 S 0 0 0 0 0 0 0 0 0 0 0 0 2.7127 2.7687 1.4507 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.8877 -1.2944 1.8513 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8442 -0.4713 -2.3353 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6430 -1.2662 -0.0823 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1657 -1.5737 -0.7189 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4689 -1.3343 0.1438 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4749 -2.6389 -0.0796 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4350 -0.4410 0.7500 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1455 -2.0424 -1.4494 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7859 -3.0697 0.6720 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9687 -0.9993 -1.3972 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 -1.9902 0.6806 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0671 1.0090 0.4192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8584 -0.8833 0.3959 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1759 2.0301 0.6585 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3938 -0.3477 -0.9312 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2771 -1.6816 0.7527 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1024 2.1862 -0.5464 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0565 1.0219 -0.7903 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1385 0.8556 -0.2103 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5481 1.9100 -0.9649 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2855 1.1897 1.1182 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2661 3.0097 -0.1847 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1055 -3.5266 -0.2250 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3351 -0.5643 1.8370 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0168 -1.6059 -1.9474 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1901 -2.8632 -2.0983 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1923 -3.9606 0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5545 -3.3706 1.7008 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2191 -0.7068 -2.4221 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6070 -0.1174 -0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5410 -1.1299 1.2709 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7583 -2.4164 1.1481 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2030 1.2846 1.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7107 1.0870 -0.6167 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8940 -1.9808 0.3692 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5386 -0.5879 1.2050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7004 3.0043 0.8307 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7436 1.7976 1.5664 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1634 -1.0451 -1.2860 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6138 -0.3295 -1.7007 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6999 -1.7199 -0.7664 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5051 2.3610 -1.4500 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7057 3.0914 -0.4025 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8015 0.9891 0.0145 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6152 1.2311 -1.7113 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3388 1.8685 -2.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 26 1 0 0 0 0 3 6 2 0 0 0 0 3 7 2 0 0 0 0 3 8 1 0 0 0 0 3 23 1 0 0 0 0 4 25 1 0 0 0 0 4 26 1 0 0 0 0 5 20 2 0 0 0 0 8 14 1 0 0 0 0 8 15 1 0 0 0 0 9 11 1 0 0 0 0 9 20 1 0 0 0 0 9 45 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 20 1 0 0 0 0 10 27 1 0 0 0 0 11 16 1 0 0 0 0 11 17 1 0 0 0 0 11 28 1 0 0 0 0 12 14 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 15 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 14 33 1 0 0 0 0 14 34 1 0 0 0 0 15 35 1 0 0 0 0 15 36 1 0 0 0 0 16 18 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 19 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 18 21 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 22 1 0 0 0 0 19 43 1 0 0 0 0 19 44 1 0 0 0 0 21 22 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 2 0 0 0 0 24 50 1 0 0 0 0 M END > 57403794 > 1.2 > 1 31 64 6 49 68 23 36 45 76 17 12 55 20 75 24 74 37 14 27 65 73 26 57 53 62 51 3 58 46 59 30 34 50 72 22 42 56 33 8 78 71 21 79 35 32 63 70 9 48 66 54 25 13 61 60 28 47 10 15 40 39 29 11 7 41 43 80 38 52 69 67 16 5 2 44 4 18 77 19 > 20 1 -0.12 10 0.06 11 0.3 14 0.36 15 0.36 2 -0.12 20 0.57 23 -0.06 24 -0.15 25 0.16 26 0.16 3 1.5 4 -0.08 45 0.37 5 -0.57 50 0.15 6 -0.65 7 -0.65 8 -0.85 9 -0.73 > 7.6 > 7 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 5 4 23 24 25 26 rings 6 8 10 12 13 14 15 rings 7 11 16 17 18 19 21 22 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 036BE99200000001 > 38.4134 > 35.54 > 10871710 139 16971965562624847381 11595378 159 15647332988327883517 12596602 18 14562831953318464741 12633257 1 17967803951270779192 12769317 202 18336544907025931247 12778500 126 14779825984323199333 12925494 130 18265615382545122297 12978246 48 18338799043318007353 13402501 40 18408605837884475645 13583140 156 18187374237558508947 14251764 3 18040985250803740493 14251764 38 18410576223389029869 14466204 15 18336827498783809794 14468879 13 18119814865668925313 14848178 96 18335988635693966349 14957384 54 18190178082244797360 15003188 100 18413106173874277741 15238133 3 18113337505673860970 15475509 84 17612298654898982498 15848702 68 18410292532187653772 16067690 210 15141242066876907877 17093844 170 18411981317560728536 20715895 44 18412252939913643001 20764821 26 18264503809768158869 21475661 188 18408884074450147894 21860390 5 18270404884252209303 21864079 5 18120375620957400282 22393880 68 18343585114522929519 22749437 52 18270683185269368769 23227448 37 18270961357843561607 23559900 14 18339932600813623188 238 59 18201447994566770393 3298306 158 18270112539293845473 341906 21 18040438815026042955 474 4 18408885135750168603 508706 21 18261108535478955021 513532 50 18131064892856943078 53794403 172 18263933300841043493 550186 83 17604141541378731680 5895379 119 17770499729698750889 6328613 192 18262528091153361220 8509985 295 18114737149278710498 > 518.94 11.4 4.28 1.71 15.48 3.01 -0.16 4.67 0.71 -2.14 0.26 -1.75 -0.13 0.76 > 1030.314 > 306.6 > 2 5 10 $$$$