67477593 -OEChem-04252410473D 44 46 0 1 0 0 0 0 0999 V2000 -1.0950 0.5852 1.1503 S 0 0 0 0 0 0 0 0 0 0 0 0 3.2701 4.3156 -0.1788 F 0 0 0 0 0 0 0 0 0 0 0 0 -2.5244 -2.1042 -2.0333 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3487 1.1213 -1.2571 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5007 -0.4343 0.4021 O 0 0 0 0 0 0 0 0 0 0 0 0 1.4029 -2.0399 1.5314 O 0 0 0 0 0 0 0 0 0 0 0 0 4.9614 -1.7168 -0.7340 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9336 -2.8542 0.9344 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8392 -0.9548 0.0039 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2201 -1.7042 -0.4373 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.8005 -1.0990 1.0281 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.7403 1.3470 0.7237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3382 0.3687 -0.3102 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0932 -2.0778 0.0806 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.2618 -1.8105 -0.8891 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5048 2.7294 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5509 1.4769 2.0204 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8312 0.2860 -0.3235 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3758 -1.7172 0.3452 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6278 -1.2925 -0.4203 C 0 0 1 0 0 0 0 0 0 0 0 0 2.8010 0.2172 -0.3552 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8799 -2.0351 0.0265 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2240 1.0278 -1.3327 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5364 0.7912 0.6818 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3826 2.4123 -1.2736 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6950 2.1756 0.7411 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1182 2.9862 -0.2366 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1803 -1.5248 1.9612 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9906 0.6013 -1.3263 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0952 -3.1143 0.4403 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8798 2.6770 -0.7868 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4556 3.1908 -0.1779 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0155 3.4070 0.8216 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5162 1.9607 1.8322 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7558 0.5052 2.4834 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0271 2.0949 2.7596 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3104 -1.4188 -1.4095 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4919 -1.5936 -1.4694 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3285 1.0816 -1.2814 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6483 0.5942 -2.1459 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9826 0.1838 1.4643 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9328 3.0437 -2.0340 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2644 2.6234 1.5503 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7623 -2.2089 -0.4535 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 27 1 0 0 0 0 3 15 2 0 0 0 0 4 18 1 0 0 0 0 4 39 1 0 0 0 0 5 18 2 0 0 0 0 6 19 2 0 0 0 0 7 22 1 0 0 0 0 7 44 1 0 0 0 0 8 22 2 0 0 0 0 9 11 1 0 0 0 0 9 13 1 0 0 0 0 9 15 1 0 0 0 0 10 14 1 0 0 0 0 10 19 1 0 0 0 0 10 37 1 0 0 0 0 11 14 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 16 1 0 0 0 0 12 17 1 0 0 0 0 13 18 1 0 0 0 0 13 29 1 0 0 0 0 14 15 1 0 0 0 0 14 30 1 0 0 0 0 16 31 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 34 1 0 0 0 0 17 35 1 0 0 0 0 17 36 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 21 23 2 0 0 0 0 21 24 1 0 0 0 0 23 25 1 0 0 0 0 23 40 1 0 0 0 0 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 M END > 67477593 > 0.8 > 1 13 2 33 31 10 40 17 35 15 42 19 32 36 37 3 30 28 39 18 20 8 25 24 34 22 4 21 27 26 9 11 5 41 16 23 38 7 29 6 14 12 > 32 1 -0.45 10 -0.65 11 0.44 12 0.23 13 0.36 14 0.28 15 0.58 18 0.66 19 0.57 2 -0.19 20 0.27 21 -0.14 22 0.66 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.19 3 -0.57 37 0.37 39 0.5 4 -0.65 40 0.15 41 0.15 42 0.15 43 0.15 44 0.5 5 -0.57 6 -0.57 7 -0.65 8 -0.57 9 -0.59 > 6.8 > 14 1 10 donor 1 20 anion 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 8 acceptor 3 12 16 17 hydrophobe 3 4 5 18 anion 3 7 8 22 anion 4 9 11 14 15 rings 6 21 23 24 25 26 27 rings 7 1 9 11 12 13 14 15 rings > 27 > 4 > 0 > 0 > 0 > 0 > 1 > 4 > 0405A05900000001 > 69.1896 > 75.145 > 10366900 7 17313395465347087507 10498660 4 18197786698187556765 11370993 70 18336825415318820484 11640471 11 18340492256468891619 12107698 1 18410010996833792939 12166972 35 18201439125696713626 12403260 363 18341329985840512273 12633257 1 18199762344452113805 12788726 201 17274836748387487601 13224815 77 18337962293119503656 13533116 47 18410015446435644957 13583140 156 17968668116335152371 13590594 115 18264494971220647408 13617811 41 18269260422468066393 14466204 15 18192989327598620098 14790565 3 18272380724766500417 14955137 171 17979102416957426698 1601671 61 18269281154063811182 17349148 13 17917429770178095647 17492 89 18340769333674411350 17980427 23 18059284375764843938 18335252 114 18047457947260983861 192875 21 18341892935487887464 20715895 44 18338506431759999997 20739085 24 17896314891440849468 21033648 29 17240480282683911205 21033650 10 15768958799364600906 21133410 221 15543737372005932216 2132832 1 18197187378604261726 21623110 236 18340775918370219193 22149856 69 18200886158144431707 22749437 52 18264207083420043612 23227448 37 18337388344277148183 23559900 14 18413105061166725922 345986 75 17172629278659079058 350125 39 18410860923337176773 35225 105 15575581174070181544 469060 322 17758418639445788179 474 4 18261393394499063018 5895379 119 17773892904128586136 9981440 41 17905323280210938960 > 507.05 10.32 3.87 1.4 4.29 1.98 -0.03 1.57 0.7 -4.15 0.17 0.67 -0.01 -1.21 > 1073.41 > 287.2 > 2 5 10 $$$$