53347941 -OEChem-04242404463D 54 57 0 0 0 0 0 0 0999 V2000 0.8631 -2.9845 -0.9395 S 0 0 0 0 0 0 0 0 0 0 0 0 -7.6648 -0.8831 0.7092 O 0 0 0 0 0 0 0 0 0 0 0 0 7.3422 -1.7353 0.6788 O 0 0 0 0 0 0 0 0 0 0 0 0 7.0371 2.9434 -0.2180 O 0 0 0 0 0 0 0 0 0 0 0 0 2.2872 1.2841 0.3459 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1880 0.8121 0.0827 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0423 -0.6368 -0.2348 N 0 0 0 0 0 0 0 0 0 0 0 0 2.4264 -0.9695 -0.3319 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.4124 2.3382 -0.5755 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9062 2.2236 -0.2534 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9396 0.9347 -0.3825 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9825 0.0855 -0.0070 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6457 0.4613 -0.5405 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7485 -1.2632 0.2184 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.4277 0.2922 0.4289 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4019 -0.8931 -0.3151 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4463 -1.7488 0.0613 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5542 1.2983 0.4484 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0734 -1.4164 -0.4702 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.8496 0.6109 0.8015 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8289 -2.7162 -0.8607 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1189 -1.3595 -0.4509 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9456 0.2931 0.0486 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4267 0.4012 0.1123 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0444 1.6362 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1989 -0.7317 0.3690 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5887 -0.6298 0.4282 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4343 1.7381 -0.0260 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2065 0.6052 0.2307 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6455 -2.9656 0.8710 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4617 2.9755 -0.1438 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9120 3.0255 0.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2559 2.6718 -1.6060 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1813 2.8555 0.5983 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5221 2.5187 -1.1100 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8548 1.1438 -0.8380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5304 -1.9516 0.5144 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2780 -2.8047 0.2604 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.3352 2.0742 1.1888 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.6462 1.7630 -0.5383 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.8027 0.1471 1.7929 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.6702 1.3356 0.8125 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.1037 -0.1683 0.0745 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5184 -3.5097 -1.1136 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0798 -1.7020 -0.5927 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4556 2.5268 -0.2911 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6927 -1.6688 0.5632 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2899 0.6196 0.2891 H 0 0 0 0 0 0 0 0 0 0 0 0 7.4007 -3.7389 1.0468 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0915 -3.2612 -0.0265 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0104 -2.9338 1.7629 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7710 4.0109 -0.3208 H 0 0 0 0 0 0 0 0 0 0 0 0 8.9197 2.3666 -0.9306 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8191 2.7019 0.8548 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 22 1 0 0 0 0 2 15 2 0 0 0 0 3 27 1 0 0 0 0 3 30 1 0 0 0 0 4 28 1 0 0 0 0 4 31 1 0 0 0 0 5 23 2 0 0 0 0 6 10 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 19 1 0 0 0 0 7 22 2 0 0 0 0 8 22 1 0 0 0 0 8 23 1 0 0 0 0 8 45 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 12 14 1 0 0 0 0 13 16 2 0 0 0 0 13 36 1 0 0 0 0 14 17 2 0 0 0 0 14 37 1 0 0 0 0 15 18 1 0 0 0 0 16 17 1 0 0 0 0 16 19 1 0 0 0 0 17 38 1 0 0 0 0 18 20 1 0 0 0 0 18 39 1 0 0 0 0 18 40 1 0 0 0 0 19 21 2 0 0 0 0 20 41 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 23 24 1 0 0 0 0 24 25 2 0 0 0 0 24 26 1 0 0 0 0 25 28 1 0 0 0 0 25 46 1 0 0 0 0 26 27 2 0 0 0 0 26 47 1 0 0 0 0 27 29 1 0 0 0 0 28 29 2 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 31 52 1 0 0 0 0 31 53 1 0 0 0 0 31 54 1 0 0 0 0 M END > 53347941 > 1 > 2 5 35 16 25 6 32 27 38 10 26 31 3 4 23 21 30 39 19 40 29 33 7 15 9 36 8 34 22 28 1 13 24 37 20 18 12 11 14 17 > 38 1 -0.08 10 0.3 11 -0.14 12 0.12 13 -0.15 14 -0.15 15 0.57 16 0.05 17 -0.15 18 0.06 19 0.17 2 -0.57 21 -0.11 22 0.44 23 0.54 24 0.09 25 -0.15 26 -0.15 27 0.08 28 0.08 29 -0.15 3 -0.36 30 0.28 31 0.28 36 0.15 37 0.15 38 0.15 4 -0.36 44 0.15 45 0.37 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.48 7 -0.57 8 -0.49 9 0.14 > 8.6 > 10 1 2 acceptor 1 20 hydrophobe 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 8 donor 5 1 7 19 21 22 rings 5 6 9 10 11 12 rings 6 11 12 13 14 16 17 rings 6 24 25 26 27 28 29 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 032E066500000002 > 105.1953 > 50.833 > 10 15 18334016099127928899 10165383 225 18273216404868345521 10369192 42 18342739637135951909 10411042 1 17619345850735941919 10554248 39 18342164554374790166 10580692 12 18410292472301133466 10625338 131 18339919307990563025 10930396 42 17168140170488559277 10939801 23 18336264639331222060 11409948 8 18335150830410601515 11719270 70 18130785625535932518 12107183 9 18338507548789347370 13248334 5 18126854785082705679 13785724 45 17980197492760425902 14294032 229 17917148428736320711 14347424 109 18335976511766050914 14849402 71 18339923817569177041 14933364 13 18407759244496538100 15183329 4 17561366171265461136 15419008 145 18190170197070269232 15461852 350 17703507800541779015 1577012 14 18342452681807351318 15840311 113 18334016086469880654 15890870 6 18342459252806659517 16087824 20 18341897402898291640 16126227 98 18342458179138669109 16758388 162 18337100195126910320 16989713 51 17058921359717290207 18608769 82 18412826906848444995 19302320 297 18408890667310032076 19611394 137 18114757035494197731 20281389 69 18335137587955795468 21033648 29 18200861993982690704 21792938 169 17844799300971890711 24771293 8 18412549795928207661 25269216 80 16271916169624658613 2838139 119 18271515442593775685 3411729 13 18410855421774987638 4073 2 18040999605070104178 4093350 32 16702021911816469598 4197921 191 18410576180597736056 445580 126 18131068199770790315 45377200 153 14418433061267705688 5104073 3 18190750722404197979 5219985 9 12107788506123950431 59682541 35 18260274066672924729 9962374 69 12901840449580309523 > 603.39 29.85 3.24 0.81 9.1 0.21 -0.01 -16.7 7.92 -4.98 -0.46 0.16 0.24 -0.93 > 1300.32 > 336.2 > 2 5 10 $$$$