11348615 -OEChem-04242402363D 53 56 0 1 0 0 0 0 0999 V2000 1.2846 -2.0367 1.1875 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8452 2.7046 0.2518 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8176 -0.9260 -2.1324 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3956 -2.2175 2.4677 O 0 0 0 0 0 0 0 0 0 0 0 0 2.1175 3.0178 2.1200 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.3983 0.5343 0.2329 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.5211 -0.5038 0.9728 C 0 0 2 0 0 0 0 0 0 0 0 0 1.8596 0.7127 -0.6085 C 0 0 1 0 0 0 0 0 0 0 0 0 1.4328 -0.7777 -0.8467 C 0 0 1 0 0 0 0 0 0 0 0 0 0.4570 -1.3940 0.1840 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.5849 -0.3382 -0.2896 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.7293 1.2697 -0.9448 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7220 1.7426 -0.8046 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.9249 -1.2830 0.8642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5933 -1.4296 1.5498 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3881 1.0165 0.8008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8964 1.5897 1.2615 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8117 0.4209 -0.7827 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5577 -1.7858 -0.7451 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9955 1.1313 -1.5960 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5094 -2.4490 0.5837 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8041 2.3493 1.1459 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4346 1.3808 -1.9101 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8961 -0.5502 -1.2472 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3951 -2.1787 -1.7149 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0264 -0.0424 1.8344 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1130 -2.2057 -0.2931 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2094 -0.9614 -1.1165 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2574 2.2073 -1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8038 0.6851 -1.8635 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9128 2.3116 -1.7252 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2690 -2.2565 0.5049 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6439 -0.8566 1.5694 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4804 1.0829 0.8336 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0694 0.3095 1.5647 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0595 2.0804 1.7668 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4926 2.3768 0.7892 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5138 1.1452 2.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2505 1.0107 0.0315 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9201 0.5740 -1.4151 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6948 0.9622 -2.6360 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2449 2.1947 -1.4937 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5069 -3.5404 0.5043 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3326 -2.1295 1.2291 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6330 -1.8672 -2.2924 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0991 2.3483 -1.5367 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3365 1.6336 -2.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7455 0.9496 -2.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2561 -1.1805 -0.4282 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7653 -0.0063 -1.6335 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5292 -1.2037 -2.0462 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3690 -1.7269 -2.7004 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1262 -2.9610 -1.5399 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 1 21 1 0 0 0 0 2 13 1 0 0 0 0 2 22 1 0 0 0 0 3 9 1 0 0 0 0 3 45 1 0 0 0 0 4 15 2 0 0 0 0 5 22 2 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 17 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 7 26 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 16 1 0 0 0 0 8 20 1 0 0 0 0 9 10 1 0 0 0 0 9 19 1 0 0 0 0 10 27 1 0 0 0 0 11 14 1 0 0 0 0 11 18 1 0 0 0 0 11 28 1 0 0 0 0 12 13 1 0 0 0 0 12 29 1 0 0 0 0 12 30 1 0 0 0 0 13 31 1 0 0 0 0 14 15 1 0 0 0 0 14 32 1 0 0 0 0 14 33 1 0 0 0 0 16 22 1 0 0 0 0 16 34 1 0 0 0 0 16 35 1 0 0 0 0 17 36 1 0 0 0 0 17 37 1 0 0 0 0 17 38 1 0 0 0 0 18 23 1 0 0 0 0 18 24 1 0 0 0 0 18 39 1 0 0 0 0 19 21 1 0 0 0 0 19 25 2 0 0 0 0 20 40 1 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 21 43 1 0 0 0 0 21 44 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 24 49 1 0 0 0 0 24 50 1 0 0 0 0 24 51 1 0 0 0 0 25 52 1 0 0 0 0 25 53 1 0 0 0 0 M END > 11348615 > 0.6 > 3 1 5 4 2 > 19 1 -0.56 10 0.28 13 0.28 14 0.06 15 0.45 16 0.06 19 -0.28 2 -0.43 21 0.42 22 0.66 25 -0.3 3 -0.68 4 -0.57 45 0.4 5 -0.57 52 0.15 53 0.15 7 0.06 9 0.42 > 2.4 > 10 1 1 acceptor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 3 18 23 24 hydrophobe 5 1 9 10 19 21 rings 5 2 8 13 16 22 rings 5 6 7 11 14 15 rings 7 6 7 8 9 10 12 13 rings > 25 > 7 > 0 > 0 > 0 > 0 > 1 > 6 > 00AD2A8700000003 > 106.9899 > 51.006 > 10165383 225 17258823658234454536 10366900 7 18339645641169158101 10764073 3 17177658504636204760 10863032 1 17459193039636936484 10948715 1 17768227352291016544 11578080 2 18114758082891678789 11582403 64 17256743253480940917 11961588 58 16588316015619329055 12011746 2 18335692854391974784 12553582 1 17974305234882781250 12716301 132 17898851520125520696 12788726 201 17622462544955294104 13009979 54 16271662091368829894 13134695 92 18201156559924702300 13140716 1 18190202121340471946 13294875 104 17750214955262467139 13681431 1 18271534104474739324 14223421 5 18191317163274642947 14251745 187 18188500167228967676 14787075 74 18339642244598690990 14817 1 11826525541603767104 15852999 172 18115577287736548433 15881359 60 17691124159490689377 16945 1 18057903504860548242 17980427 23 17702931539941342825 1813 80 17059510517069826238 18186145 218 18188206512289228599 19049666 15 18260833704547138529 20600515 1 17972586698461340042 20691752 17 17677049036629917645 20775438 99 18123165035082791247 20905425 154 18340781363966601268 22112679 90 17772208421933674512 22182313 1 18041842926109101843 2334 1 18189919628261397978 23419403 2 18339657740165474714 23493267 7 17241612908135168056 23526113 38 18335712649426964748 23559900 14 18113616793858239830 238 59 18271811279883108212 2748010 2 18116449195946356963 35225 105 16977279468336424536 394222 165 17344895528526871393 495365 180 18270386321614694897 5262128 65 18130232562232696975 57527585 103 16742593744815969483 5845 1 12281740629840539540 5895379 119 17058375778189464113 6438718 38 17268095461670616680 70251023 43 17632313292834944005 7364860 26 18201714072206939960 81228 2 17618803361704953194 9981440 41 17912909866971356697 > 485.14 6.1 3.04 2.06 4.88 0.65 -0.17 -1.21 2.87 -2.26 -1.22 0.02 -0.06 1.51 > 1050.886 > 264.7 > 2 5 10 $$$$