22333442 -OEChem-04182423393D 61 62 0 0 0 0 0 0 0999 V2000 -1.7661 1.9858 0.0459 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.6268 1.4922 -0.8744 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4850 -2.2608 0.3670 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 -2.8636 0.0227 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8938 2.5611 0.4628 O 0 0 0 0 0 0 0 0 0 0 0 0 0.2188 0.3019 0.4151 N 0 0 0 0 0 0 0 0 0 0 0 0 5.8150 0.0966 -0.3208 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4393 0.8715 0.7614 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.8861 0.2462 -0.1907 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6816 -0.7129 -0.3734 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3893 0.0057 -0.1642 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3368 1.3825 -0.1989 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5192 2.2682 -0.3835 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1187 -0.3590 -0.8764 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2214 0.4805 1.2911 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1031 -0.5645 0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1281 0.4015 0.1930 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8142 -1.9742 0.1417 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8346 0.8125 -1.1280 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2817 2.0412 -0.4002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5888 1.7308 0.9253 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9476 0.9651 0.0050 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2801 -1.1034 -1.0186 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1471 1.3614 0.5376 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9460 0.2523 0.9014 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1198 -2.0204 -1.3670 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1278 -3.6445 0.4591 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3617 -3.7539 0.7064 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7847 -1.5641 0.3082 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6697 -1.1051 -1.3989 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3173 3.0480 -1.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8065 2.7558 0.5537 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9830 0.3089 -0.7836 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3835 -1.3314 -0.4483 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9450 -0.4882 -1.9510 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5524 -0.4447 1.7748 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0149 1.2294 1.3935 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3627 0.8573 1.8559 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5901 -0.6395 0.5012 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9699 0.1860 -1.3678 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2687 1.1322 -2.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0468 2.8099 -0.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5459 2.5089 -1.0693 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2627 2.6682 1.3896 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2689 1.2381 1.6271 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6238 1.8363 0.5814 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4542 1.3347 -0.8955 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8408 -0.8574 -1.9293 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9388 -1.6930 -0.3728 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5794 -0.1334 0.8025 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6525 0.9808 1.3156 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5444 -0.4857 0.3584 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4534 -0.2402 1.7470 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5059 -3.0064 -1.6502 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5412 -1.6592 -2.2229 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4467 -2.1687 -0.5155 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6764 -4.1071 1.2868 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3867 -4.1499 -0.4777 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6704 -4.8000 0.7834 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9222 -3.2779 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6381 -3.2337 1.6296 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 17 1 0 0 0 0 2 9 1 0 0 0 0 2 13 1 0 0 0 0 3 18 1 0 0 0 0 3 27 1 0 0 0 0 4 18 2 0 0 0 0 5 24 2 0 0 0 0 6 17 1 0 0 0 0 6 24 1 0 0 0 0 6 39 1 0 0 0 0 7 19 1 0 0 0 0 7 22 1 0 0 0 0 7 23 1 0 0 0 0 8 21 1 0 0 0 0 8 24 1 0 0 0 0 8 50 1 0 0 0 0 9 10 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 11 16 1 0 0 0 0 12 13 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 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 20 1 0 0 0 0 19 40 1 0 0 0 0 19 41 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 25 1 0 0 0 0 22 46 1 0 0 0 0 22 47 1 0 0 0 0 23 26 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 25 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 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 28 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 59 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 M END > 22333442 > 1.2 > 1 32 7 30 26 29 24 21 18 35 28 33 11 36 13 31 6 9 19 5 17 22 27 16 8 25 4 14 15 37 38 34 20 3 2 23 10 12 > 24 1 -0.08 10 0.18 11 -0.18 12 -0.14 13 0.46 16 -0.09 17 0.1 18 0.81 19 0.27 2 -0.56 21 0.3 22 0.27 23 0.27 24 0.69 27 0.28 3 -0.43 39 0.37 4 -0.57 5 -0.57 50 0.37 6 -0.49 7 -0.81 8 -0.73 9 0.28 > 12.8 > 9 1 2 acceptor 1 4 acceptor 1 5 acceptor 1 6 donor 1 7 cation 1 8 donor 3 9 14 15 hydrophobe 5 1 11 12 16 17 rings 6 2 9 10 11 12 13 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 0154C80200000001 > 55.5928 > 45.778 > 10670039 82 18261386720115441821 10835480 77 18199465640318275176 11578080 2 17388522836564132885 12596602 18 13038913218298612676 13140716 1 18122345955238975401 13402501 40 18342178856309644238 13533116 47 17846499231994697312 13617811 41 18261109677402250692 14251764 18 17703793630420602944 14790565 3 18409732829092819433 14931854 50 18267039267166560094 15183329 4 18412268328686720212 15351339 4 18340483353413105490 15849732 13 17676206896342845061 15927050 60 18410569604945231691 16067689 302 18413112762592467455 18608769 82 18336270136773167027 19315092 285 14547910374076368494 19958102 18 18335696169568807005 21267235 1 18337673113968710161 21279426 13 18412831291408927590 21360443 120 18259985955629305018 21781051 124 17969523648061124795 23559900 14 18272364330227498008 249057 3 18261113015282819044 27425 322 17096375102219542836 3004659 81 18407762534863759436 3298306 158 18413388735235478286 335352 9 18410853304160418780 3383291 50 18411701006097934779 340366 18 18041004002647116932 3729539 64 18271810077223784458 4073 2 18264489658557124928 4325135 7 12901544654412675880 5085150 59 18342449349324549794 513202 73 17898585429780187587 5265222 85 18263369255807630740 59755656 215 18409165493687300767 6138700 20 18413109441806378085 > 541.66 19.41 3.52 1.03 14.69 3.43 0.05 -4.36 2.98 0.65 -0.48 0.52 0.07 0.9 > 1089.499 > 321.5 > 2 5 10 $$$$