41065774 -OEChem-04242421273D 58 60 0 1 0 0 0 0 0999 V2000 -1.0328 -1.5607 0.0856 S 0 0 0 0 0 0 0 0 0 0 0 0 1.6147 -2.7825 -1.5027 S 0 0 0 0 0 0 0 0 0 0 0 0 1.1778 2.2112 -0.6378 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4699 3.3118 0.5338 O 0 0 0 0 0 0 0 0 0 0 0 0 3.8125 0.5468 0.9320 O 0 0 0 0 0 0 0 0 0 0 0 0 6.2280 -1.7724 -0.2217 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3550 -0.4663 0.0199 N 0 0 0 0 0 0 0 0 0 0 0 0 3.5344 -1.3922 -0.3543 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8413 -0.0381 -0.1899 C 0 0 1 0 0 0 0 0 0 0 0 0 -6.2488 -0.5128 0.1643 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5192 1.2976 0.5152 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7994 -1.1215 0.1702 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1479 1.8476 0.0904 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5458 -1.8210 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4117 -0.5620 0.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0963 0.7829 0.0930 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3275 -0.7611 1.6844 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2597 0.5899 -0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6838 0.9854 0.0569 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.9158 -2.4488 -0.3952 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0120 -0.2044 0.0502 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0230 2.2665 0.0253 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1444 -1.4951 -0.5653 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9316 3.4244 -0.7356 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2109 3.1501 -1.4970 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 -0.4282 0.3479 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7408 -0.6666 0.3998 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7604 0.0479 0.9845 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9508 -0.6647 0.7042 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5736 -1.7638 -0.0318 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7821 0.1416 -1.2741 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4862 1.1759 1.6027 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2480 2.0811 0.2932 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8599 -1.9566 -0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9264 -1.5221 1.1788 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.8802 2.6656 0.7670 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2203 2.2658 -0.9212 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4266 -1.6358 -1.6972 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8247 -2.6009 -0.3560 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3680 -0.9603 1.9716 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7643 -1.6395 2.0104 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0316 0.0942 2.2950 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2914 0.2394 -0.1053 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1295 0.9144 -1.2490 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1938 1.4668 0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0834 -2.6926 0.6574 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7249 -1.7998 -0.7397 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9903 -3.3833 -0.9622 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9077 0.3409 0.2981 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3381 4.1781 -1.2643 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1679 3.7872 0.2707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0750 -2.1406 -0.7826 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8161 2.3968 -0.9853 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9884 2.7542 -2.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8041 4.0625 -1.6040 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6633 0.9677 1.5436 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9575 -0.4092 1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1128 -2.5898 -0.4720 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 21 1 0 0 0 0 2 23 2 0 0 0 0 3 22 1 0 0 0 0 3 24 1 0 0 0 0 4 22 2 0 0 0 0 5 26 2 0 0 0 0 6 27 1 0 0 0 0 6 30 1 0 0 0 0 7 21 1 0 0 0 0 7 23 1 0 0 0 0 7 49 1 0 0 0 0 8 23 1 0 0 0 0 8 26 1 0 0 0 0 8 52 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 12 1 0 0 0 0 9 31 1 0 0 0 0 10 14 1 0 0 0 0 10 17 1 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 15 1 0 0 0 0 12 34 1 0 0 0 0 12 35 1 0 0 0 0 13 16 1 0 0 0 0 13 36 1 0 0 0 0 13 37 1 0 0 0 0 14 20 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 16 2 0 0 0 0 16 19 1 0 0 0 0 17 40 1 0 0 0 0 17 41 1 0 0 0 0 17 42 1 0 0 0 0 18 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 2 0 0 0 0 19 22 1 0 0 0 0 20 46 1 0 0 0 0 20 47 1 0 0 0 0 20 48 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 27 1 0 0 0 0 27 28 2 0 0 0 0 28 29 1 0 0 0 0 28 56 1 0 0 0 0 29 30 2 0 0 0 0 29 57 1 0 0 0 0 30 58 1 0 0 0 0 M END > 41065774 > 1 > 1 25 46 19 53 24 57 58 61 39 59 36 17 45 56 41 60 42 26 34 52 6 50 55 54 20 28 43 14 11 38 21 47 32 22 33 51 31 23 13 44 10 29 27 12 16 9 15 18 30 49 48 7 2 35 5 37 8 4 3 40 > 27 1 -0.08 12 0.18 13 0.18 15 -0.14 16 -0.18 19 -0.09 2 -0.38 21 0.1 22 0.81 23 0.5 24 0.28 26 0.71 27 0.05 28 -0.15 29 -0.15 3 -0.43 30 -0.01 4 -0.57 49 0.37 5 -0.57 52 0.37 56 0.15 57 0.15 58 0.15 6 -0.28 7 -0.49 8 -0.49 > 10.8 > 11 1 2 acceptor 1 20 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 donor 1 8 donor 3 10 17 18 hydrophobe 5 1 15 16 19 21 rings 5 6 27 28 29 30 rings 6 9 11 12 13 15 16 rings > 30 > 1 > 0 > 0 > 0 > 0 > 1 > 11 > 02729D2E00000001 > 82.3132 > 55.915 > 10 15 18341323454065745610 10050765 1 18046068425986975083 11135609 99 18267584788137685367 11578080 2 12750418903205012801 11963148 33 18411410687858271910 12166972 35 18341895207784576576 13383668 362 18124584543190037192 13402501 40 18271804589015118458 14040221 8 17385442086450482653 14068700 675 18409450271921688556 14117953 113 18413109442101959654 14394314 77 18338800010022655041 14955137 171 18342174492238184808 15849732 13 18273492377295916927 15927050 60 17766277961678647548 18336668 15 18187087230352678060 18608769 82 18131063840321144522 18681886 176 18412255160411780691 19611394 137 18262248810092939114 20028762 73 18413390929853172214 20642791 13 18269562628238454137 20721686 56 18261675973309067449 21267235 1 18410014333764581330 21792934 111 18411975858187790529 22224240 67 17989483026700338474 23559900 14 18337668736869554097 24771293 8 18202007611599098705 25019877 29 17489584546288624222 3004659 81 18113615698757877032 3178227 256 18261686921465528899 335352 9 18408602570046963367 3383291 50 18334013916984681539 350125 39 18408887343569645869 4340502 62 14549023190874517068 4461854 278 18201729469607739654 59521660 218 17895197761661922844 59682541 35 18060132171864859314 > 591.65 21.69 3.37 1.04 3.33 2.39 -0.05 -13.43 3.89 1.19 -1.31 0.19 -0.02 -0.77 > 1221.526 > 342.6 > 2 5 10 $$$$