69550232 -OEChem-04252403093D 42 43 0 0 0 0 0 0 0999 V2000 1.6516 0.3715 0.4085 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5502 -1.6128 -0.8114 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.3133 0.5423 1.0392 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.4348 0.5220 -0.2192 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5973 -0.2790 0.8177 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9090 1.9723 -0.2315 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2857 -0.0554 -1.6370 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9255 0.5546 0.1584 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1195 -0.4199 0.5372 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6686 -1.5017 -0.2019 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3026 -1.6026 -0.4411 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4412 -0.6321 0.0589 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9918 0.4108 0.7862 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9903 -0.7094 -0.1723 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0369 0.3619 0.2249 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8022 0.3414 -0.1425 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5970 0.9869 -0.8892 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8593 -0.2734 1.1553 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9795 0.9765 -1.0730 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2420 -0.2837 0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2803 0.3299 -0.3386 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0280 -1.2842 0.9257 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7107 0.1838 1.8081 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9327 2.4135 0.7713 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8832 2.0384 -0.6089 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5257 2.6043 -0.8817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5697 -1.1133 -1.6607 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9329 0.4749 -2.3455 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2626 0.0331 -2.0163 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3452 -0.4573 0.1733 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0698 0.9897 1.1535 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5083 1.1485 -0.5545 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3468 -2.2561 -0.5859 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9284 -2.4439 -1.0179 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3969 1.2112 1.2140 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9612 1.4838 -1.6168 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4285 -0.7612 2.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4041 1.4684 -1.9441 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8724 -0.7805 1.7043 H 0 0 0 0 0 0 0 0 0 0 0 0 7.5381 0.3484 -1.4030 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7279 -0.5764 0.0833 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7304 1.2019 0.1463 H 0 0 0 0 0 0 0 0 0 0 0 0 1 14 1 0 0 0 0 1 15 1 0 0 0 0 2 14 2 0 0 0 0 3 9 2 0 0 0 0 3 13 1 0 0 0 0 4 5 1 0 0 0 0 4 6 1 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 5 9 1 0 0 0 0 5 22 1 0 0 0 0 5 23 1 0 0 0 0 6 24 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 10 11 2 0 0 0 0 10 33 1 0 0 0 0 11 12 1 0 0 0 0 11 34 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 35 1 0 0 0 0 15 17 2 0 0 0 0 15 18 1 0 0 0 0 16 19 2 0 0 0 0 16 20 1 0 0 0 0 16 21 1 0 0 0 0 17 19 1 0 0 0 0 17 36 1 0 0 0 0 18 20 2 0 0 0 0 18 37 1 0 0 0 0 19 38 1 0 0 0 0 20 39 1 0 0 0 0 21 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 M END > 69550232 > 0.8 > 1 46 36 7 41 30 38 47 56 50 10 35 44 3 34 20 48 60 52 33 15 58 2 55 8 53 19 40 37 5 51 27 39 22 16 32 4 45 42 9 26 59 14 29 18 23 57 31 43 13 21 54 49 24 11 12 25 28 6 17 > 24 1 -0.23 10 -0.15 11 -0.15 12 0.09 13 0.16 14 0.63 15 0.08 16 -0.14 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.14 3 -0.62 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 5 0.14 9 0.17 > 5 > 5 1 2 acceptor 1 3 acceptor 4 4 6 7 8 hydrophobe 6 15 16 17 18 19 20 rings 6 3 9 10 11 12 13 rings > 21 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0425409800000001 > 68.6968 > 25.372 > 10299344 5 11455889174543581245 10354089 29 17458345252011142764 106641 1 13767934532838584805 11089746 13 18341326764594038596 11315181 36 16200434701666255059 11524674 6 12396304759942199489 12107183 9 17101413888478002368 12236239 1 18260830432109119642 12516196 113 12468638330891724718 13073987 5 12108050181343078356 13167372 99 17967811613677389300 13288520 33 13183019623366483137 13533116 47 17917147191975454374 13668630 136 12535355597344090636 13785724 45 17610045777534387906 14123256 10 17704355463919377945 14251718 22 12751519582742041554 14251752 14 18408039602702741064 14251764 18 17385723607864522603 14251764 46 18409449189868829203 14341114 176 16515401859189358092 14849402 71 14346377730498253062 14933364 13 16950282909820248661 15183329 4 18335134293383596061 15348495 7 15213312961900808765 15461852 350 17561079259050103548 15716309 27 11095883769819815669 17780758 139 12035450528510617525 17834072 8 17846500344069083704 17857418 61 10519985959075077389 18335252 98 18411425025545113523 19141452 34 14779554516562130026 19489759 90 17489872635129575049 200 152 13973969804753805459 20281389 69 17822007614253498525 21054139 6 16916774215132790823 21150785 3 15913325805747011828 21623969 137 11095888184956947733 22122407 14 17677349289009032868 221357 26 15769777940201868234 2215653 11 17132123442100395670 22224240 67 14634870876906736192 23035841 295 11095881575608323229 23402539 116 17989484143053595389 23522609 53 9150324448867140591 23536379 177 17530682108474078505 23559900 14 17203038681589427498 2767999 5 18272088296752389209 2838139 119 18335135393317594045 29717793 49 18341899593631403220 300161 21 18408320017028167082 3009799 131 16988843882202338064 3014965 18 18339362955713452438 3545911 37 18130791161299968147 4015057 19 15625932205326192307 4072396 5 18272363153611992098 4073 2 15936984032265915280 4325135 7 18272086098383222717 5104073 3 16733827648425092048 5283156 175 11959737061819148879 5385378 56 18200324212548679763 542803 24 17749106703349668314 59755656 215 18201444640888499782 59755656 520 18040712593437742315 8272917 22 17967530152070903466 > 415.45 18.19 1.36 1.12 4.39 0.03 -0.11 6 -1.23 -0.87 -0.26 -0.16 -0.02 -0.58 > 875.612 > 233 > 2 5 10 $$$$