54678825 -OEChem-04262422183D 47 49 0 0 0 0 0 0 0999 V2000 -1.2594 -2.2528 0.9750 O 0 0 0 0 0 0 0 0 0 0 0 0 0.4041 1.9942 -0.4236 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.8855 1.4709 1.3648 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8430 0.1775 -0.4972 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8176 -0.0030 -0.2179 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.8989 1.0366 -0.2253 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9491 0.9880 -1.0044 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9617 1.3017 0.0906 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1196 2.1428 -0.4468 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0533 -1.2186 -0.2777 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9968 -2.0024 0.2116 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6170 0.7929 -0.2437 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1543 2.4251 0.6423 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5001 -0.0636 0.2764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3083 -1.3782 0.4910 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2944 -1.8294 -0.5394 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2072 -3.3782 0.4276 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2908 3.2895 0.1203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4859 -3.1936 -0.3199 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8102 0.5637 0.5446 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4421 -3.9686 0.1639 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1900 0.3465 -0.2205 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6530 1.3626 0.6082 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0799 -0.3248 -1.0517 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0042 1.6666 0.5687 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4121 0.0548 -1.0169 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4073 0.4920 -1.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5548 1.9334 -1.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4593 1.8514 0.8973 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3605 0.3932 0.5523 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6014 1.6159 -1.2795 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7328 3.0895 -0.8431 H 0 0 0 0 0 0 0 0 0 0 0 0 6.5638 1.4814 1.0210 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6761 2.9338 1.4874 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1450 -1.2834 -0.9341 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4188 -4.0338 0.7881 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8106 2.7961 -0.7072 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9180 4.2555 -0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0194 3.4780 0.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4491 -3.6482 -0.5320 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5843 -5.0320 0.3320 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8615 -2.7719 1.6939 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5683 -0.7521 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0403 1.9384 1.2853 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7538 -1.1223 -1.7109 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4165 2.4508 1.1953 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1464 -0.4376 -1.6459 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 42 1 0 0 0 0 2 12 2 0 0 0 0 3 20 2 0 0 0 0 4 7 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 20 1 0 0 0 0 5 22 1 0 0 0 0 5 43 1 0 0 0 0 6 25 2 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 9 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 13 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 11 1 0 0 0 0 10 16 2 0 0 0 0 11 15 1 0 0 0 0 11 17 2 0 0 0 0 12 14 1 0 0 0 0 13 18 1 0 0 0 0 13 33 1 0 0 0 0 13 34 1 0 0 0 0 14 15 2 0 0 0 0 14 20 1 0 0 0 0 16 19 1 0 0 0 0 16 35 1 0 0 0 0 17 21 1 0 0 0 0 17 36 1 0 0 0 0 18 37 1 0 0 0 0 18 38 1 0 0 0 0 18 39 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 21 41 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 44 1 0 0 0 0 24 26 2 0 0 0 0 24 45 1 0 0 0 0 25 46 1 0 0 0 0 26 47 1 0 0 0 0 M END > 54678825 > 0.8 > 1 16 28 3 27 20 10 32 25 30 4 12 34 31 17 21 7 26 13 29 15 24 9 6 23 33 5 19 18 11 8 22 2 14 > 32 1 -0.53 10 0.12 11 0.03 12 0.62 14 0.03 15 0.05 16 -0.15 17 -0.15 19 -0.15 2 -0.57 20 0.62 21 -0.15 22 0.12 23 -0.15 24 -0.15 25 0.16 26 0.16 3 -0.57 35 0.15 36 0.15 4 -0.48 40 0.15 41 0.15 42 0.45 43 0.37 44 0.15 45 0.15 46 0.15 47 0.15 5 -0.55 6 -0.62 7 0.3 > 7 > 9 1 1 donor 1 18 hydrophobe 1 2 acceptor 1 3 acceptor 1 5 donor 1 6 acceptor 6 10 11 16 17 19 21 rings 6 4 10 11 12 14 15 rings 6 6 22 23 24 25 26 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 11 > 0342552900000001 > 77.178 > 45.696 > 10411042 1 17760649170809289490 10595046 47 18343018874861923061 10906281 52 18261402190766522236 11059845 2 12686186537748797103 11135609 187 18411417332224757281 11297750 10 17606672523378609486 12107183 9 17621606012850049609 12236239 1 18129380406931027307 12293681 160 17988930010868675392 12597179 24 18187648041517543314 12788726 201 17346324752489165793 13073987 5 18411989027506728329 13140716 1 18335147479545559946 13150687 139 18060147565649582252 13533116 47 18270963448980522424 13540713 4 18263666076724180330 13631057 29 18127124398097352287 13726171 33 17560531672284292657 14117953 113 18334298699814164836 15081414 286 18187652375319198397 15927050 60 18340486772461170150 17980427 23 17314793112577881326 20511986 3 18130213896505548573 20554085 129 18130774712282087520 20567600 254 18341613771921338160 20612939 158 18336547110713256943 20642791 105 18047474718749591002 21033648 144 18334008385620198279 21033648 29 17095802119296267607 21049683 118 18124852794252503128 21403212 168 18409157828194063928 22149856 69 18117586014735901921 22182313 1 18191896563227413218 22224240 67 18340482370071991348 23522609 53 17703244918790060577 23559900 14 18041859328267555718 23569917 315 18337396032385490270 25147074 1 17986965050598892521 3004659 81 18200029517715275639 335352 9 18409454666253169718 3411729 13 18333728018607587850 34934 24 18343300392007468151 4073 2 18408045130637043459 4149490 64 18261396629110993635 42630746 31 18410572851549383222 4340502 62 18335423482110871375 5104073 3 18260556606321646275 5385378 56 18408605846969983440 543368 44 18342739629089608301 5758199 1 18341051899324466433 59755656 215 18335989688272021572 6327066 14 18265332988202316804 6669772 16 17822004307060148379 67856867 119 18340767027012326347 9981440 41 18264212572630965186 > 502.52 15.81 4.15 0.94 9.25 3.18 0 -16.41 -1.55 -8.27 0.56 0.46 -0.08 -0.15 > 1076.549 > 274.9 > 2 5 10 $$$$