68453556 -OEChem-04192416223D 51 53 0 1 0 0 0 0 0999 V2000 4.8373 1.4937 1.9109 F 0 0 0 0 0 0 0 0 0 0 0 0 6.4804 1.2450 -2.5213 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.0445 -3.6105 -0.6846 O 0 0 0 0 0 0 0 0 0 0 0 0 2.9859 -0.4690 1.3579 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2986 -2.6302 1.2733 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5795 -1.3396 0.7976 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2948 1.4714 -0.1616 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4652 0.0808 0.3110 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.1896 2.4641 0.1176 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.4897 -2.4796 0.7470 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1397 -0.0463 0.5639 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6221 0.7872 -0.5582 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8369 -2.8519 -0.6904 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.1900 0.3582 -0.2098 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2956 1.0542 0.6044 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7771 -1.5338 1.0655 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6402 -0.3139 1.0970 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1219 0.9001 0.8771 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9146 1.3333 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1934 1.7697 0.4655 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7220 1.3643 -1.9713 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7353 -3.6921 -1.3219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8780 2.2901 0.3727 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8547 -0.0426 0.3942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7884 0.9518 0.6864 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8081 -0.6021 -0.8828 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6752 1.3869 -0.2986 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6948 -0.1668 -1.8677 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6284 0.8277 -1.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3936 -2.2391 1.3218 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0454 -3.3384 1.2651 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2448 -0.1168 -0.5301 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0177 -1.9677 -1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2006 -0.1522 0.7615 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8475 -0.3711 -0.9547 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6223 2.4150 -0.3307 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7342 1.7954 0.9073 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6800 2.7361 0.4429 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2541 1.9563 0.2646 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1144 1.3643 1.4797 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1655 2.3019 -2.0702 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7666 1.5686 -2.2299 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3291 0.6562 -2.7086 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2074 -3.1414 -1.3868 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0223 -3.9971 -2.3343 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5682 -4.6153 -0.7561 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2943 3.2056 0.3848 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2569 -3.8323 -1.6073 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0937 -1.3845 -1.1245 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4018 2.1611 -0.0712 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6602 -0.6035 -2.8614 H 0 0 0 0 0 0 0 0 0 0 0 0 1 25 1 0 0 0 0 2 29 1 0 0 0 0 3 13 1 0 0 0 0 3 48 1 0 0 0 0 4 17 1 0 0 0 0 4 24 1 0 0 0 0 5 16 2 0 0 0 0 6 10 1 0 0 0 0 6 11 1 0 0 0 0 6 16 1 0 0 0 0 7 14 1 0 0 0 0 7 19 1 0 0 0 0 7 36 1 0 0 0 0 8 11 2 0 0 0 0 8 19 1 0 0 0 0 9 19 2 0 0 0 0 9 23 1 0 0 0 0 10 13 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 12 14 1 0 0 0 0 12 20 1 0 0 0 0 12 21 1 0 0 0 0 12 32 1 0 0 0 0 13 22 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 18 1 0 0 0 0 15 23 2 0 0 0 0 16 17 1 0 0 0 0 17 18 2 0 0 0 0 18 37 1 0 0 0 0 20 38 1 0 0 0 0 20 39 1 0 0 0 0 20 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 27 1 0 0 0 0 26 28 2 0 0 0 0 26 49 1 0 0 0 0 27 29 2 0 0 0 0 27 50 1 0 0 0 0 28 29 1 0 0 0 0 28 51 1 0 0 0 0 M END > 68453556 > 1 > 1 115 75 104 88 71 82 70 73 55 101 35 67 107 118 117 102 100 84 47 91 8 110 16 29 20 80 69 43 112 89 11 31 81 36 108 64 90 95 92 99 22 78 25 39 111 106 97 15 48 85 121 74 14 83 37 3 114 41 7 34 96 62 103 32 86 119 42 109 50 17 65 60 9 46 45 52 57 105 49 120 40 93 44 113 59 19 94 10 54 77 6 56 53 63 51 5 79 98 12 30 33 23 72 21 61 58 116 27 68 87 24 26 18 4 66 28 76 13 38 2 > 32 1 -0.19 10 0.3 11 0.43 13 0.28 14 0.37 15 0.03 16 0.62 17 0.09 18 -0.18 19 0.72 2 -0.19 23 0.16 24 0.08 25 0.19 26 -0.15 27 -0.15 28 -0.15 29 0.19 3 -0.68 36 0.4 37 0.15 4 -0.16 47 0.15 48 0.4 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.48 7 -0.87 8 -0.62 9 -0.62 > 7 > 10 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 7 donor 3 12 20 21 hydrophobe 4 7 8 9 19 cation 6 24 25 26 27 28 29 rings 6 6 11 15 16 17 18 rings 6 8 9 11 15 19 23 rings > 29 > 0 > 1 > 0 > 0 > 0 > 1 > 5 > 041484B400000001 > 77.5281 > 50.78 > 10498660 4 18336554893209971072 10674148 151 17203332160846775368 10906281 52 18263370192606373785 11578080 2 17200773773725530979 11961588 58 18408045104118159927 13257819 37 18412832378067425639 13617811 41 18333445435282349821 13782708 43 13182436895105176965 13911987 19 18409162183000966189 14767858 380 18407755928766364413 14790565 3 18269836420104436417 14840074 17 18187646882250958653 15131766 46 16009892687069223924 15188451 53 10663826247721478654 15475509 8 17775010055245562833 173720 79 17968085409262734816 17492 54 18409161091936477699 19319366 153 17968366866901782299 1979834 28 11242254004562695496 19841028 212 14692301586741667988 20505436 4 16805892887857799674 21344244 181 17775008959759832007 22122407 14 15647351722522262908 22393880 68 18201167633031230774 22620623 9 18129662031715122274 23557571 272 18128818732514360482 23559900 14 18200873006179318816 244849 19 16270781515952474283 25147074 1 18114445826222020186 3472631 163 18040726895910459676 4112364 45 16806188626046620533 4340502 62 16225767376777381673 465052 167 12751232623118915920 53794403 172 18189902100606241644 5486654 2 18411979153012995929 58260988 647 16056890099742458926 > 544.73 15.93 3.36 1.66 7.59 3.81 -0.7 -12.05 -8 2.71 -0.46 -1.93 -0.05 -0.32 > 1162.465 > 302.6 > 2 5 10 $$$$