54448535 -OEChem-04262415523D 64 66 0 1 0 0 0 0 0999 V2000 -9.9482 -0.0456 1.3310 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -4.5866 -1.1491 -1.5871 S 0 0 0 0 0 0 0 0 0 0 0 0 6.6869 -2.4584 0.3975 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9694 3.4933 0.1580 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7055 -0.9232 1.8093 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8783 2.2441 -1.7792 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0719 -0.0402 -0.1689 N 0 0 3 0 0 0 0 0 0 0 0 0 -4.8209 0.0622 0.5965 N 0 3 0 0 0 0 0 0 0 0 0 0 5.0274 -1.0669 -0.5241 C 0 0 1 0 0 0 0 0 0 0 0 0 2.6932 -0.2591 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5764 1.2421 0.3204 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1112 -0.2671 0.2473 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8982 -0.3261 -0.2562 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5005 0.7801 1.8124 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9343 -0.5461 -1.6282 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1831 -0.9557 -0.9572 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2005 -1.1232 -1.2573 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8127 0.3871 0.5883 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0533 -0.6948 -0.5000 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8262 -1.4430 0.7074 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4472 -0.1047 -0.1246 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8273 -1.3411 -1.3675 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4395 0.1691 0.4780 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2705 0.0282 0.9787 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4853 -0.9220 -0.6149 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4141 -1.3767 -1.4792 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1035 2.3521 -0.5814 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8066 2.2651 1.6902 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5006 -0.3897 0.4617 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5699 -1.0808 -0.7476 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5009 -2.9293 1.4764 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5239 4.6466 -0.5631 C 0 0 0 0 0 0 0 0 0 0 0 0 8.3911 -4.0451 0.9718 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4274 5.8180 0.3909 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5487 -1.9970 -0.8484 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2486 1.4162 1.3512 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6703 1.2945 0.3380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0789 0.3509 2.6400 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4573 0.6376 2.1099 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6314 0.2244 -1.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5500 -1.3593 -2.0298 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3536 -0.1364 -2.4618 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8451 -1.6143 -1.9800 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1523 1.0494 1.3782 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1720 0.8134 0.3837 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4604 -2.0100 -2.1425 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2037 0.6734 1.1931 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2351 0.5592 1.9247 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7679 -1.8309 -1.1411 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4764 -1.9149 -2.4195 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2122 2.7145 0.8880 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5616 2.7794 2.6247 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8592 2.4558 1.4658 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.5312 -1.4026 -1.1429 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1173 -2.1062 1.8546 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8589 -3.3033 2.2817 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2386 4.8767 -1.3611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5406 4.4447 -1.0023 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0288 -4.4293 1.7728 H 0 0 0 0 0 0 0 0 0 0 0 0 9.0261 -3.6908 0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7888 -4.8682 0.5734 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7296 5.5953 1.2049 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3996 6.0204 0.8522 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0884 6.7186 -0.1285 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 2 13 1 0 0 0 0 2 16 1 0 0 0 0 3 20 1 0 0 0 0 3 31 1 0 0 0 0 4 27 1 0 0 0 0 4 32 1 0 0 0 0 5 20 2 0 0 0 0 6 27 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 11 1 0 0 0 0 8 12 1 0 0 0 0 8 13 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 9 20 1 0 0 0 0 9 35 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 27 1 0 0 0 0 11 36 1 0 0 0 0 11 37 1 0 0 0 0 12 16 2 0 0 0 0 12 24 1 0 0 0 0 13 21 1 0 0 0 0 14 28 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 15 42 1 0 0 0 0 16 26 1 0 0 0 0 17 22 1 0 0 0 0 17 43 1 0 0 0 0 18 23 2 0 0 0 0 18 44 1 0 0 0 0 19 22 2 0 0 0 0 19 23 1 0 0 0 0 19 25 1 0 0 0 0 21 25 2 3 0 0 0 21 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 29 2 0 0 0 0 24 48 1 0 0 0 0 25 49 1 0 0 0 0 26 30 2 0 0 0 0 26 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 29 30 1 0 0 0 0 30 54 1 0 0 0 0 31 33 1 0 0 0 0 31 55 1 0 0 0 0 31 56 1 0 0 0 0 32 34 1 0 0 0 0 32 57 1 0 0 0 0 32 58 1 0 0 0 0 33 59 1 0 0 0 0 33 60 1 0 0 0 0 33 61 1 0 0 0 0 34 62 1 0 0 0 0 34 63 1 0 0 0 0 34 64 1 0 0 0 0 M CHG 1 8 1 M END > 54448535 > 1.2 > 1 28 53 64 49 45 24 23 42 22 27 65 33 44 55 52 58 26 32 57 51 8 5 13 19 47 54 3 38 4 29 56 6 40 34 62 63 41 59 61 16 17 46 35 2 60 11 7 39 21 37 12 50 30 43 14 48 9 10 25 15 20 18 66 36 31 > 39 1 -0.18 10 0.1 11 0.43 12 0.33 13 0.33 14 0.51 16 0.04 17 -0.15 18 -0.15 19 0.03 2 -0.08 20 0.66 21 -0.11 22 -0.15 23 -0.15 24 -0.15 25 -0.18 26 -0.15 27 0.66 29 0.18 3 -0.43 30 -0.15 31 0.28 32 0.28 4 -0.43 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 54 0.15 6 -0.57 7 -0.84 8 -0.18 9 0.43 > 12 > 6 1 5 acceptor 1 6 acceptor 1 7 cation 5 2 8 12 13 16 rings 6 10 17 18 19 22 23 rings 6 12 16 24 26 29 30 rings > 34 > 0 > 1 > 0 > 1 > 0 > 1 > 1 > 033ED19700000001 > 90.1738 > 30.517 > 10 15 17131824383021712186 10411042 1 18337386021306242356 10952577 141 12605965221206569778 11101153 10 18343025532220150041 11135926 11 18059568063183041063 11638347 137 18113622274912093579 11719270 70 17489871531191800367 12166972 35 18343865511410341648 13673619 4 17603864452211937982 13782708 43 17676201338998217258 13835254 42 10375610195339544682 14400156 188 18114458969033410354 15131766 46 18050283970727204261 15183329 4 17846225479036485597 15419008 145 18200308801767756568 15419008 47 16950556706070908909 15510794 2 15864075364699367762 1577012 14 18130227163886106477 19301679 30 18122340174229598458 20771845 65 18412258416614312360 21130935 74 18262520433031714075 21987483 16 18191588760470534587 249057 25 18202008728712809921 3004659 81 18060425729053480790 397830 11 17824551996451365995 4149490 64 18335988662023342315 44317340 157 18262238949016130229 4516262 110 18116715312922384220 4625314 4 18409164433753564487 6058803 2 17841132657637162846 6086070 43 18189037720935610436 68570916 9 18270678809351900039 9962374 69 18336254722008986462 > 671.98 29.2 4.42 1.62 34.16 7.78 -0.07 -17.27 -7.87 -14.73 -0.6 0.32 -0.34 -4.81 > 1394.996 > 387.3 > 2 5 10 $$$$