60430334 -OEChem-04192409573D 45 47 0 0 0 0 0 0 0999 V2000 5.7376 -0.8000 0.1236 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.4281 1.9249 -1.4513 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.0482 -1.8339 2.0961 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0254 1.7348 0.8375 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9599 -0.1992 0.8910 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.2083 0.1221 -0.7118 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2062 2.4897 0.8916 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4101 1.6160 0.6882 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2437 -0.8293 0.3214 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9486 0.7235 -0.1240 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0001 0.9219 -0.9270 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6710 -1.7600 -0.9301 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7376 1.5170 -0.3305 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6469 -0.0074 0.3088 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0465 -1.0107 1.1862 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0877 1.6358 -0.5310 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8510 0.7842 1.7175 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3340 0.2924 -1.5246 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2061 0.8242 -0.7206 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9694 -0.0274 1.5280 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3901 -1.5996 0.5381 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7633 -1.4642 -1.9465 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8055 -3.1572 -0.3439 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4783 -0.4774 -1.3072 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.5058 -1.4200 -0.2794 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2568 2.9755 1.8727 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1701 3.2871 0.1402 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0004 1.6528 -1.7284 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7022 -1.7168 -1.4462 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3877 1.3936 1.7221 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1180 -0.3224 1.4446 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7554 2.2790 -1.3415 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3307 0.7600 2.6714 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7264 0.8596 -1.6732 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3078 -0.6739 2.3331 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3338 1.0215 -2.3313 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4328 -2.3391 1.3327 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6480 -0.4584 -2.3626 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7455 -2.1845 -2.7702 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7522 -1.4964 -1.4757 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0049 -3.3469 0.3793 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7601 -3.9236 -1.1236 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7512 -3.2641 0.1987 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3501 -0.3417 -1.9408 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3991 -2.0159 -0.1153 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 1 0 0 0 0 1 14 1 0 0 0 0 2 13 2 0 0 0 0 3 15 2 0 0 0 0 4 7 1 0 0 0 0 4 13 1 0 0 0 0 4 30 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 5 31 1 0 0 0 0 6 9 1 0 0 0 0 6 11 1 0 0 0 0 6 18 2 0 0 0 0 7 8 1 0 0 0 0 7 26 1 0 0 0 0 7 27 1 0 0 0 0 8 16 2 0 0 0 0 8 17 1 0 0 0 0 9 15 1 0 0 0 0 9 21 2 0 0 0 0 10 11 2 0 0 0 0 10 13 1 0 0 0 0 11 28 1 0 0 0 0 12 22 1 0 0 0 0 12 23 1 0 0 0 0 12 29 1 0 0 0 0 14 19 2 0 0 0 0 14 20 1 0 0 0 0 16 19 1 0 0 0 0 16 32 1 0 0 0 0 17 20 2 0 0 0 0 17 33 1 0 0 0 0 18 24 1 0 0 0 0 18 36 1 0 0 0 0 19 34 1 0 0 0 0 20 35 1 0 0 0 0 21 25 1 0 0 0 0 21 37 1 0 0 0 0 22 38 1 0 0 0 0 22 39 1 0 0 0 0 22 40 1 0 0 0 0 23 41 1 0 0 0 0 23 42 1 0 0 0 0 23 43 1 0 0 0 0 24 25 2 0 0 0 0 24 44 1 0 0 0 0 25 45 1 0 0 0 0 M END > 60430334 > 0.8 > 1 25 46 39 11 37 55 27 54 57 20 14 31 10 42 59 34 38 51 53 56 8 29 35 23 7 50 12 41 26 28 21 32 58 3 17 47 16 48 5 13 43 33 18 30 36 4 52 49 15 44 19 22 9 45 40 6 2 24 > 34 1 -0.36 10 0.12 11 -0.18 12 0.28 13 0.62 14 0.08 15 0.54 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 24 -0.15 25 -0.15 28 0.15 3 -0.57 30 0.37 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 4 -0.73 44 0.15 45 0.15 5 -0.54 6 0.03 7 0.44 8 -0.14 9 0.09 > 6 > 9 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 donor 1 5 donor 3 12 22 23 hydrophobe 6 5 6 9 10 11 15 rings 6 6 9 18 21 24 25 rings 6 8 14 16 17 19 20 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 039A17FE00000001 > 70.7792 > 45.702 > 10 15 11959723880881346846 10319926 262 13254807836560188644 10669705 162 18200873955408548925 10692045 39 11455623041438407732 117089 54 17913217460314646454 11796584 16 17968090958323486530 11991303 11 17909844132137608848 12166972 35 17561081423360147456 12596602 18 16056875853446889418 12633257 1 15195274331813466808 12760667 363 18343588416788407440 12925494 130 12461921367419437307 13402501 40 18409166606063173046 13533116 47 17703503393552028624 1361 87 18188224181326385450 13668630 136 18411698811691269615 13782708 43 18342172271729212087 13914758 101 17489870423997124521 13955234 65 17916575592126847696 14123256 34 18343306955039366790 14216079 64 18342736308541636551 14251764 30 18413671309654952526 14931854 50 18041851614860005690 15183329 4 17385996269990529941 15188451 53 16200146604029386741 15475509 8 17967530152023495717 15510800 12 18341327778845130658 15519825 34 14476377358089063343 15575132 122 14490734747087439711 17349148 13 16844738667615815993 17870717 6 17967532376647190921 193927 3 18413111641468222888 21150785 3 13623527979051069275 21279426 13 18261380149326733533 21307412 95 18260833708990370475 21315764 119 17676770877009120806 21401589 2 9655287112500414132 21585481 104 16371569168350932918 21682296 61 18202567254644168455 21792934 111 13470143895258362731 22061861 79 18410008857839521533 2215653 11 18261100920506765453 22849339 104 17240771734806893131 23559900 14 18040997379527860765 23569943 247 18341892940511725755 239999 70 18187639267411320088 25122255 55 18410577288124038591 270888 7 10881696710623131550 2748736 6 11242261779044052566 2838139 119 8214146222794988784 2916195 48 9871751299613169853 3004659 81 17458334256557554024 3472631 163 11602826791640304704 34797466 226 17677051359817081741 3886686 26 14975498290580180782 437815 12 18412544314331268768 44062 13 18042120032951260787 445580 126 11169909515936866302 46194498 28 18113894983876351828 465052 167 18272933868307089588 474113 269 16845287203642960461 5364581 5 10879405349502114791 54039377 194 17846505778099798582 543368 44 12829488156166103007 57307002 29 16950569925569171611 59682541 35 10303809930699059453 6608658 132 15647047114951351373 7970288 3 18272651246959297502 86090 222 18272373057944246194 960060 61 16732693965383374384 > 486.92 18.56 2.55 1.67 1.65 0.58 -0.15 14.76 5.95 3.34 -0.02 0.06 0.21 2.22 > 1050.251 > 266.3 > 2 5 10 $$$$