56588219 -OEChem-05102410293D 52 56 0 0 0 0 0 0 0999 V2000 -6.1684 -1.5757 0.1029 Br 0 0 0 0 0 0 0 0 0 0 0 0 -1.8528 3.5958 -0.9958 O 0 0 0 0 0 0 0 0 0 0 0 0 2.5082 -0.1707 2.3584 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9831 2.4507 0.2308 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9459 4.3393 -0.7068 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3136 1.0019 0.4449 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3781 -0.2211 0.7727 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1955 2.1980 -0.1187 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6629 1.1861 0.6511 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5161 -1.2771 -0.1428 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8584 3.0765 -0.2399 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2079 -2.4476 0.2499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9143 -0.3178 2.0570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5479 2.4875 -0.5076 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6284 0.2813 1.1975 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0173 -1.1970 -1.4396 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7411 -2.5277 1.5466 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5946 -1.4689 2.4433 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3459 -3.5036 -0.6656 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6716 1.4993 -0.3591 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8399 -0.1892 0.4356 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1294 -2.2558 -2.3361 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8096 -3.4069 -1.9499 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9656 0.6162 -1.3980 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4203 1.4662 0.8174 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7400 -1.0726 1.0314 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0612 0.2593 -0.8665 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0080 -0.3004 -1.2602 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4626 0.5497 0.9551 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8616 -1.5076 0.3252 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1826 -0.1757 -1.5728 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7564 -0.3336 -0.0837 C 0 0 0 0 0 0 0 0 0 0 0 0 6.0829 -1.0591 -0.9769 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9044 2.8649 0.2660 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8113 0.4951 2.7726 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5559 -0.3207 -1.7908 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2778 -3.4172 1.8697 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0129 -1.5432 3.4428 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8743 -4.4125 -0.3854 H 0 0 0 0 0 0 0 0 0 0 0 0 0.1370 4.8379 -1.0642 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8211 4.8539 -0.7253 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2874 -2.1812 -3.3364 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9238 -4.2306 -2.6486 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3932 0.6391 -2.3215 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1999 2.1511 1.6320 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5925 -1.4384 2.0438 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3789 0.9286 -1.3791 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2235 -0.9817 -2.0792 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0355 0.5362 1.8787 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5625 -2.1957 0.7887 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3528 0.1690 -2.5886 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9554 -1.3987 -1.5273 H 0 0 0 0 0 0 0 0 0 0 0 0 1 32 1 0 0 0 0 2 14 2 0 0 0 0 3 15 2 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 4 34 1 0 0 0 0 5 11 1 0 0 0 0 5 40 1 0 0 0 0 5 41 1 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 1 0 0 0 0 7 13 2 0 0 0 0 8 11 2 0 0 0 0 8 14 1 0 0 0 0 9 15 1 0 0 0 0 10 12 1 0 0 0 0 10 16 2 0 0 0 0 12 17 1 0 0 0 0 12 19 2 0 0 0 0 13 18 1 0 0 0 0 13 35 1 0 0 0 0 14 20 1 0 0 0 0 15 21 1 0 0 0 0 16 22 1 0 0 0 0 16 36 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 18 38 1 0 0 0 0 19 23 1 0 0 0 0 19 39 1 0 0 0 0 20 24 2 0 0 0 0 20 25 1 0 0 0 0 21 26 2 0 0 0 0 21 27 1 0 0 0 0 22 23 2 0 0 0 0 22 42 1 0 0 0 0 23 43 1 0 0 0 0 24 28 1 0 0 0 0 24 44 1 0 0 0 0 25 29 2 0 0 0 0 25 45 1 0 0 0 0 26 30 1 0 0 0 0 26 46 1 0 0 0 0 27 31 2 0 0 0 0 27 47 1 0 0 0 0 28 32 2 0 0 0 0 28 48 1 0 0 0 0 29 32 1 0 0 0 0 29 49 1 0 0 0 0 30 33 2 0 0 0 0 30 50 1 0 0 0 0 31 33 1 0 0 0 0 31 51 1 0 0 0 0 33 52 1 0 0 0 0 M END > 56588219 > 0.8 > 1 64 50 42 15 72 68 33 51 67 8 34 71 65 25 41 31 55 59 6 12 52 66 26 13 56 5 63 30 23 37 40 35 53 28 24 27 38 60 44 54 11 7 14 69 70 29 2 57 43 61 62 4 49 36 3 32 22 47 58 21 48 46 45 16 39 18 17 19 20 10 9 > 50 1 -0.11 11 -0.07 13 -0.15 14 0.57 15 0.57 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 0.09 21 0.09 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.11 33 -0.15 34 0.27 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 0.03 40 0.4 41 0.4 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.88 50 0.15 51 0.15 52 0.15 6 -0.05 7 0.05 8 -0.09 9 -0.24 > 5 > 12 1 1 hydrophobe 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 cation 1 5 donor 5 4 6 8 9 11 rings 6 10 12 16 19 22 23 rings 6 20 24 25 28 29 32 rings 6 21 26 27 30 31 33 rings 6 7 10 12 13 17 18 rings > 33 > 0 > 0 > 0 > 0 > 0 > 1 > 12 > 035F77BB00000001 > 105.8121 > 61.003 > 10076449 9 18410304622478517294 11578080 2 17126756914391506417 12035758 1 18343032089722133475 12156800 1 16812415060966766153 12422481 6 17986110708341328027 12788726 201 18188202084035677856 13402501 40 18130792213783285998 14117953 113 18341041961824535965 14674994 50 17346026870568910966 14787075 74 17748825202914546531 15439362 3 16823892640350044836 15513586 35 15661341685051078482 16728300 4 17898555493525857146 17349148 13 17632306699822676650 19319366 153 17748823017050798602 20028762 73 18130784607713099319 20764821 26 18198913684662948039 21033648 29 17846486024479301602 3383291 50 18411414016658022610 340366 18 18341047539932271566 4144715 1 17179119017410077779 563151 248 16845573158413239159 563151 40 17553231829567044080 563151 74 16485544728696438384 57527358 35 15286796627357872127 59755656 215 18200027323076547645 70251023 43 17975698612304698802 77296 10 14332585361928486422 > 663.37 10.58 4.04 1.95 7.38 1.69 0.32 -4.05 -0.63 -1.27 -1.61 0.04 -1.07 0.2 > 1486.621 > 360.4 > 2 5 10 $$$$