59444381 -OEChem-10031916243D 47 49 0 0 0 0 0 0 0999 V2000 -0.8401 -2.0366 0.2561 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4607 2.6525 0.2365 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6437 0.2164 0.2494 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0070 -0.1167 -0.0016 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5706 0.0439 1.0472 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1038 0.0901 0.7705 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0253 -0.9944 0.3994 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4525 -0.0030 -0.2130 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0710 -1.5064 0.0133 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3901 -1.1067 0.6593 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9454 -0.1178 0.1100 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0956 1.4079 0.3660 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1912 0.6050 -0.2397 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4702 1.3266 0.6268 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2398 -2.2374 -0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7841 -0.1877 -1.1666 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3822 -0.1028 -0.4510 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4034 -1.4991 -0.4274 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1964 2.0530 -0.2689 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2842 -3.7265 -0.1725 C 0 0 0 0 0 0 0 0 0 0 0 0 8.2638 -0.3406 -0.8529 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9699 2.7701 -1.5912 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4120 2.8103 0.8435 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8562 0.9117 1.6565 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7911 -0.8297 1.6753 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2760 0.8981 -0.8140 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1505 -0.8561 -0.8341 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8652 -2.0753 0.7657 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2580 0.7437 0.7121 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1195 -1.0162 0.7146 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0552 2.2401 0.7167 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6328 0.7206 -1.7614 H 0 0 0 0 0 0 0 0 0 0 0 0 6.4590 -1.0358 -1.7805 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3126 0.4301 -0.6380 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3474 -2.0131 -0.5958 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6337 -4.1078 -1.1375 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2993 -4.1622 0.0222 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9645 -4.0737 0.6121 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4523 -1.2587 -0.2873 H 0 0 0 0 0 0 0 0 0 0 0 0 8.8449 -0.3869 -1.7792 H 0 0 0 0 0 0 0 0 0 0 0 0 8.6294 0.5070 -0.2644 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2306 3.3264 0.3530 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9037 3.8564 -1.4701 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0400 2.4301 -2.0587 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7963 2.5578 -2.2779 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4184 3.8943 0.7999 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5838 2.3483 1.8107 H 0 0 0 0 0 0 0 0 0 0 0 0 1 7 1 0 0 0 0 1 9 1 0 0 0 0 2 12 1 0 0 0 0 2 42 1 0 0 0 0 3 4 1 0 0 0 0 3 7 1 0 0 0 0 3 12 2 0 0 0 0 4 9 1 0 0 0 0 4 13 2 0 0 0 0 5 6 1 0 0 0 0 5 8 1 0 0 0 0 5 24 1 0 0 0 0 5 25 1 0 0 0 0 6 10 1 0 0 0 0 6 14 2 0 0 0 0 7 10 2 0 0 0 0 8 11 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 15 2 0 0 0 0 10 28 1 0 0 0 0 11 16 1 0 0 0 0 11 29 1 0 0 0 0 11 30 1 0 0 0 0 12 14 1 0 0 0 0 13 17 1 0 0 0 0 13 19 1 0 0 0 0 14 31 1 0 0 0 0 15 18 1 0 0 0 0 15 20 1 0 0 0 0 16 21 1 0 0 0 0 16 32 1 0 0 0 0 16 33 1 0 0 0 0 17 18 2 0 0 0 0 17 34 1 0 0 0 0 18 35 1 0 0 0 0 19 22 1 0 0 0 0 19 23 2 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 20 38 1 0 0 0 0 21 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 22 43 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 23 46 1 0 0 0 0 23 47 1 0 0 0 0 M END > 59444381 > 0.8 > 1 2 4 5 8 7 6 3 > 24 1 -0.28 10 -0.15 12 0.08 13 0.03 14 -0.15 15 -0.14 17 -0.15 18 -0.15 19 -0.17 2 -0.53 20 0.14 22 0.14 23 -0.3 28 0.15 31 0.15 34 0.15 35 0.15 42 0.45 46 0.15 47 0.15 5 0.14 6 -0.14 7 0.14 9 0.14 > 5 > 7 1 1 acceptor 1 2 donor 1 21 hydrophobe 4 5 8 11 16 hydrophobe 5 1 3 4 7 9 rings 6 3 6 7 10 12 14 rings 6 4 9 13 15 17 18 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 21 > 038B0C9D00000001 > 50.8848 > 35.722 > 10165383 225 18268151968470323777 10411042 1 18122907796527000731 10670039 82 18334010584426961220 10967382 1 17259047503941029763 11524674 6 16630528457448564142 11578080 2 17242715507966068215 12236239 1 17676202460089760986 12390115 104 18200035023916103345 12403259 226 18125431154015571889 12954195 1 18341895186114073643 13009979 54 17969510479548645551 13140716 1 18194116542050019155 13288520 33 18343304790397013226 13540713 4 18128520738666674904 13690498 29 18337672035103919574 14251752 14 18408603631236389422 14790565 3 17549834282449148504 15183329 4 18187083941277621342 16087824 20 18408598138458586349 16945 1 18338221744284583563 17844677 252 18341054103333402704 17870717 6 18342460348065544182 1813 80 14620528847851386496 18927931 339 18411419552801957503 19427546 20 18333450945465946790 20871999 31 18408603665126408642 21236236 1 18412826871829375672 21267235 1 18338237180307764379 21756936 100 17345763971531516297 2297311 6 18412263969099625419 23081809 10 17676202469212393786 23175994 123 17131830997218048768 23198884 109 17894633660699009070 2334 1 18194387910958048035 23402539 116 18409729556701747158 23557571 272 18273218586247560236 23559900 14 18271235144607376920 238 59 16384188096258090693 25147074 1 18040989584948079194 255183 451 17907014333126616703 2748010 2 17977928414017884955 3004659 81 18335421297069659504 335352 9 18411414021500687245 350125 39 18409444766005515801 484989 97 18263629827974986759 59755656 215 18342173349929786903 59755656 520 17987248724250972137 6327066 14 17897999136742874381 7237137 82 18334011688122936004 > 461.59 14.02 3.18 1.01 37.15 0.29 0.16 2.2 5.41 -6.28 0.26 0.43 -0.37 0.22 > 997.028 > 257.6 > 2 5 10 $$$$