72201039 -OEChem-04252421103D 59 61 0 0 0 0 0 0 0999 V2000 -8.0780 -2.3734 -0.0459 Cl 0 0 0 0 0 0 0 0 0 0 0 0 4.1623 -4.5724 -1.3133 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5306 3.2564 -1.2095 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8676 1.4168 0.7220 O 0 0 0 0 0 0 0 0 0 0 0 0 4.2907 -2.3195 0.4215 N 0 0 0 0 0 0 0 0 0 0 0 0 3.9650 1.9609 0.4912 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2868 4.1127 -0.1853 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.3491 1.1552 0.3481 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0616 1.6370 0.3794 N 0 0 0 0 0 0 0 0 0 0 0 0 4.8449 -1.5915 1.5611 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3259 -2.5700 -0.5910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6925 -3.5899 0.8548 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0464 -0.1184 1.2004 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7267 -3.3405 -1.7640 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1326 -4.3373 -0.3522 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7388 0.5743 0.8229 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9604 2.8328 0.1025 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6723 2.3268 0.0344 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6537 3.1899 -0.3542 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6164 -0.1338 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4313 -0.9927 -0.3523 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9501 4.5140 -0.6581 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8580 -0.6457 0.0088 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2705 4.9221 -0.5591 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7163 2.7106 -0.4422 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8340 -1.7163 0.8476 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0026 0.2438 0.3924 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1310 -2.0178 -0.3649 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3568 -0.3777 0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3828 -2.4960 -0.3712 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5037 -1.6606 -0.0057 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1497 -1.6310 2.4100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7882 -2.0321 1.9076 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1496 -3.1530 -0.1587 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7406 -1.6365 -0.9829 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8770 -3.4059 1.5637 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4455 -4.2128 1.3548 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4757 0.3911 2.0735 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7863 0.0043 0.4014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9590 -2.7541 -2.2837 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5090 -3.5801 -2.4914 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7410 -5.3104 -0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3104 -3.7851 -0.8238 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0448 0.4945 1.6687 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2990 0.0620 -0.0406 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9044 2.3387 0.5395 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4483 1.2884 0.2440 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6706 -1.7166 -1.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6446 -0.3951 -0.8301 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1853 5.2212 -0.9611 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5542 5.9449 -0.7843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0792 1.7996 0.6210 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4624 1.2296 1.0885 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0353 -2.3046 0.5353 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5554 -2.4028 1.3024 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5010 -1.0148 1.6191 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3425 -2.7110 -0.6281 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1973 0.2506 0.6298 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5654 -3.5305 -0.6449 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 2 14 1 0 0 0 0 2 15 1 0 0 0 0 3 25 2 0 0 0 0 4 27 2 0 0 0 0 5 10 1 0 0 0 0 5 11 1 0 0 0 0 5 12 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 46 1 0 0 0 0 7 17 2 0 0 0 0 7 24 1 0 0 0 0 8 9 1 0 0 0 0 8 20 1 0 0 0 0 8 52 1 0 0 0 0 9 25 1 0 0 0 0 9 53 1 0 0 0 0 10 13 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 14 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 15 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 16 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 44 1 0 0 0 0 16 45 1 0 0 0 0 17 18 1 0 0 0 0 18 19 2 0 0 0 0 18 47 1 0 0 0 0 19 22 1 0 0 0 0 19 25 1 0 0 0 0 20 21 1 0 0 0 0 20 23 2 0 0 0 0 21 26 1 0 0 0 0 21 48 1 0 0 0 0 21 49 1 0 0 0 0 22 24 2 0 0 0 0 22 50 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 24 51 1 0 0 0 0 26 54 1 0 0 0 0 26 55 1 0 0 0 0 26 56 1 0 0 0 0 27 29 1 0 0 0 0 28 30 2 0 0 0 0 28 57 1 0 0 0 0 29 31 2 0 0 0 0 29 58 1 0 0 0 0 30 31 1 0 0 0 0 30 59 1 0 0 0 0 M END > 72201039 > 1.2 > 1 19 89 90 74 103 75 82 55 36 91 25 77 95 44 105 57 61 70 38 49 73 93 60 56 66 72 16 71 92 14 2 76 78 48 96 35 100 20 68 39 46 67 47 11 64 17 24 97 29 26 85 23 42 106 81 13 50 87 31 102 54 53 99 51 33 37 32 4 98 59 69 62 40 88 15 6 3 79 41 10 63 34 27 45 5 101 28 12 94 43 9 21 80 86 52 58 84 83 65 104 22 7 18 8 30 > 38 1 -0.14 10 0.27 11 0.27 12 0.27 14 0.28 15 0.28 16 0.37 17 0.41 18 -0.15 19 0.09 2 -0.56 20 -0.04 21 0.14 22 -0.15 23 0.01 24 0.16 25 0.54 27 0.54 28 -0.15 29 -0.14 3 -0.57 30 -0.15 31 0.14 4 -0.57 46 0.4 47 0.15 5 -0.81 50 0.15 51 0.15 52 0.4 53 0.37 57 0.15 58 0.15 59 0.15 6 -0.87 7 -0.62 8 -0.52 9 -0.41 > 11.2 > 12 1 2 acceptor 1 26 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 1 8 donor 1 9 donor 3 6 7 17 cation 6 2 5 11 12 14 15 rings 6 23 27 28 29 30 31 rings 6 7 17 18 19 22 24 rings > 31 > 0 > 0 > 1 > 0 > 0 > 1 > 100 > 044DB34F00000001 > 81.5008 > 62.428 > 10079526 769 18338536169712552928 10928967 22 17760096120823349986 11409948 41 18198604714466638671 11756154 67 18268435629178790470 12107183 9 18339931403246378393 12422481 6 18130790001848501021 13533116 47 18266455606458882729 1361 2 18337950207324515770 13785724 45 18340776935512362796 13989917 61 18338800129802776027 15250474 111 17982159325655031847 15400415 2 17689153835097930733 15467298 65 17911791681311626535 18365409 1 16822500164101796300 1979834 28 18270669974513994754 20028762 73 18267298923271309608 22889206 1 17842543313364475640 3534868 343 18264778838352815261 3886686 26 17840594695117705937 404807 14 18195817262825622123 4073 2 17610903774465891281 4144715 1 18260834838993693379 4394409 98 15664768734557589862 5309563 4 18410291368299242606 53794403 172 18336549442643686870 56633871 153 18268435633320894145 613672 6 18121755293492006404 6299153 45 18411987966792445889 6700243 42 17840033944404246758 > 597.32 16.97 7.42 1.1 24.89 2.78 0.08 -17.2 -1.26 -12.13 2.7 -1.41 -0.65 0.6 > 1241.514 > 339.3 > 2 5 10 $$$$