25269484 -OEChem-04162403433D 81 83 0 1 0 0 0 0 0999 V2000 5.7244 -1.3249 -1.3387 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.9344 1.4005 0.7168 O 0 0 0 0 0 0 0 0 0 0 0 0 6.4042 1.1745 0.2838 O 0 0 0 0 0 0 0 0 0 0 0 0 5.1162 0.2941 1.9211 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1929 -0.1608 0.7031 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.7760 2.1484 0.4540 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.9652 -1.5577 -0.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9631 -1.3583 0.9414 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.7896 -2.8329 0.0282 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2468 -1.6010 -1.5496 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7627 -3.0829 -1.1219 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2224 -1.8528 -2.6969 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0460 -3.1163 -2.4682 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6810 -1.3043 2.2966 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7422 -0.3283 0.5921 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1333 3.5458 0.3509 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7135 -1.0831 3.4633 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7284 1.1491 0.6344 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0367 4.4395 0.9402 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4428 3.9299 -1.0999 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2149 4.4847 0.0637 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1889 3.9759 -1.9730 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1171 4.8799 -1.3720 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2831 -0.5181 -0.8514 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4529 -1.0053 4.7902 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2075 -0.7189 -0.9734 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0481 0.3823 -1.1375 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7450 -2.0050 -0.9211 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4261 0.1972 -1.2492 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1231 -2.1900 -1.0329 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9635 -1.0889 -1.1971 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2483 -1.2350 0.3970 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5637 -2.3446 1.1979 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7693 -1.4223 0.4379 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8642 0.1294 0.9642 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6760 -0.7219 -0.2233 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2861 -2.2230 0.9552 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3959 -2.7664 0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1260 -3.6997 0.1388 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5077 -2.4095 -1.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7547 -0.6499 -1.7653 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5249 -2.2939 -1.1341 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2878 -4.0312 -0.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6694 -1.9395 -3.6391 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8956 -0.9927 -2.7996 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7799 -3.2293 -3.2742 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3882 -3.9931 -2.5095 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1927 -2.2507 2.4984 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4485 -0.5217 2.3053 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4588 -1.2146 1.1765 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1973 0.4752 1.0990 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0442 3.6968 0.9434 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9840 -1.9004 3.5017 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1523 -0.1516 3.3318 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7640 4.0947 1.9449 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4276 5.4593 1.0487 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9157 4.9202 -1.1123 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1639 3.2299 -1.5386 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8366 1.9232 0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9273 5.2039 0.4840 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7154 3.5095 0.0713 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7863 2.9634 -2.0979 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4529 4.3359 -2.9739 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4651 5.9200 -1.3921 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7897 4.8353 -1.9857 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7399 -1.4061 -1.2865 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5919 0.3251 -1.4806 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1650 -0.1739 4.7944 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0030 -1.9308 4.9881 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7446 -0.8498 5.6100 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6401 1.3886 -1.1803 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1012 -2.8710 -0.7917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0617 1.0686 -1.3840 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5218 -3.2008 -0.9942 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7100 -3.3319 0.7442 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9878 -2.3959 2.2092 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4910 -2.1797 1.3399 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0688 -2.4109 0.0706 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1397 -1.3289 1.4661 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2971 -0.6643 -0.1531 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1257 2.0372 0.6586 H 0 0 0 0 0 0 0 0 0 0 0 0 1 31 1 0 0 0 0 1 32 1 0 0 0 0 2 18 2 0 0 0 0 3 35 1 0 0 0 0 3 81 1 0 0 0 0 4 35 2 0 0 0 0 5 8 1 0 0 0 0 5 15 1 0 0 0 0 5 18 1 0 0 0 0 6 16 1 0 0 0 0 6 18 1 0 0 0 0 6 59 1 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 36 1 0 0 0 0 8 14 1 0 0 0 0 8 37 1 0 0 0 0 9 11 1 0 0 0 0 9 38 1 0 0 0 0 9 39 1 0 0 0 0 10 12 1 0 0 0 0 10 40 1 0 0 0 0 10 41 1 0 0 0 0 11 13 1 0 0 0 0 11 42 1 0 0 0 0 11 43 1 0 0 0 0 12 13 1 0 0 0 0 12 44 1 0 0 0 0 12 45 1 0 0 0 0 13 46 1 0 0 0 0 13 47 1 0 0 0 0 14 17 1 0 0 0 0 14 48 1 0 0 0 0 14 49 1 0 0 0 0 15 24 1 0 0 0 0 15 50 1 0 0 0 0 15 51 1 0 0 0 0 16 19 1 0 0 0 0 16 20 1 0 0 0 0 16 52 1 0 0 0 0 17 25 1 0 0 0 0 17 53 1 0 0 0 0 17 54 1 0 0 0 0 19 21 1 0 0 0 0 19 55 1 0 0 0 0 19 56 1 0 0 0 0 20 22 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 23 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 23 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 23 64 1 0 0 0 0 23 65 1 0 0 0 0 24 26 1 0 0 0 0 24 66 1 0 0 0 0 24 67 1 0 0 0 0 25 68 1 0 0 0 0 25 69 1 0 0 0 0 25 70 1 0 0 0 0 26 27 2 0 0 0 0 26 28 1 0 0 0 0 27 29 1 0 0 0 0 27 71 1 0 0 0 0 28 30 2 0 0 0 0 28 72 1 0 0 0 0 29 31 2 0 0 0 0 29 73 1 0 0 0 0 30 31 1 0 0 0 0 30 74 1 0 0 0 0 32 33 1 0 0 0 0 32 34 1 0 0 0 0 32 35 1 0 0 0 0 33 75 1 0 0 0 0 33 76 1 0 0 0 0 33 77 1 0 0 0 0 34 78 1 0 0 0 0 34 79 1 0 0 0 0 34 80 1 0 0 0 0 M END > 25269484 > 1.2 > 2 132 71 112 127 12 100 115 52 139 22 102 105 56 134 137 124 42 66 130 118 87 61 125 48 117 80 51 121 70 65 129 128 63 91 40 110 25 99 126 98 34 133 57 73 24 116 50 17 109 131 53 21 47 83 23 29 136 140 58 106 7 86 68 107 54 120 138 41 11 135 67 15 88 31 119 8 123 18 82 6 75 111 28 9 72 85 76 1 3 89 90 37 19 20 92 94 78 45 93 4 97 84 81 33 30 103 13 69 104 64 5 35 32 108 39 38 101 36 62 114 44 74 16 46 77 49 95 43 113 26 96 79 55 27 122 10 59 14 60 > 25 1 -0.33 15 0.3 16 0.3 18 0.69 2 -0.57 24 0.14 26 -0.14 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 -0.15 31 0.1 32 0.29 35 0.66 4 -0.57 5 -0.66 59 0.37 6 -0.73 71 0.15 72 0.15 73 0.15 74 0.15 8 0.3 81 0.5 > 15.4 > 10 1 2 acceptor 1 25 hydrophobe 1 3 acceptor 1 4 acceptor 1 6 donor 3 3 4 35 anion 3 32 33 34 hydrophobe 6 16 19 20 21 22 23 rings 6 26 27 28 29 30 31 rings 6 7 9 10 11 12 13 rings > 35 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 018194EC00000002 > 71.7991 > 50.806 > 10842051 180 18117282673965422180 11488393 25 17760369194812386939 12106331 60 18188226320668562734 12788726 201 18189050889853576265 133893 2 17907597061762358937 13782708 43 18272093739399840910 14114206 34 17822007588742112153 15131766 46 15361690961068344079 15183329 4 13840253789428186670 15324884 4 17407729097098705535 16067690 210 18114179701516558144 17686467 74 18341887546242863000 19315092 285 17273414100394182737 20775530 9 18191049939015764532 21304303 282 17677603160541570573 2132832 1 18260270767505311988 2838139 119 14476950174495577298 3117164 225 17684645434097329074 3380486 145 18342752805558759857 3504750 166 18264200310568276726 376196 1 17110450693253498321 3882209 13 18335126639784095140 469060 322 18342461464878386407 6677587 24 15367778660636202117 > 696.56 15.47 5.87 3.06 26.95 10.37 3.4 -15.31 1.3 -6.31 -2.51 -4.79 -1.79 -1.05 > 1407.125 > 407.4 > 2 5 10 $$$$