54713515 -OEChem-04252413463D 36 38 0 0 0 0 0 0 0999 V2000 -0.6926 2.5525 0.0039 S 0 0 0 0 0 0 0 0 0 0 0 0 1.3742 -3.3670 0.0014 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4297 -2.8221 1.0861 F 0 0 0 0 0 0 0 0 0 0 0 0 -0.4303 -2.8227 -1.0827 F 0 0 0 0 0 0 0 0 0 0 0 0 -3.7020 3.1091 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6634 -1.5570 -0.0044 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7858 1.5836 0.0028 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4521 -0.9022 -0.0011 N 0 0 0 0 0 0 0 0 0 0 0 0 4.0513 0.7589 -0.0020 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5802 0.4922 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1084 0.0318 0.0017 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7780 -1.0655 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7375 0.1399 1.2535 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7310 0.1455 -1.2636 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4563 2.2688 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1478 -0.8217 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4664 1.2995 0.0028 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5318 0.1390 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9869 1.4421 0.0012 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3286 -2.4929 0.0015 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3645 1.7778 -0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8186 -0.6632 -0.0023 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2566 0.7737 -0.0019 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6411 -0.9508 1.2821 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2930 0.5355 2.1744 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8097 0.3679 1.2733 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2822 0.5455 -2.1805 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6337 -0.9451 -1.2967 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8032 0.3730 -1.2877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0637 2.7793 0.8877 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0596 2.7832 -0.8828 H 0 0 0 0 0 0 0 0 0 0 0 0 5.5450 2.3950 -0.0018 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8539 -1.6447 -0.0011 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1093 -1.8564 -0.0016 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3250 0.9615 -0.0032 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6729 3.1724 -0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 19 1 0 0 0 0 2 20 1 0 0 0 0 3 20 1 0 0 0 0 4 20 1 0 0 0 0 5 21 1 0 0 0 0 5 36 1 0 0 0 0 6 22 2 0 0 0 0 7 10 2 0 0 0 0 7 17 1 0 0 0 0 8 18 1 0 0 0 0 8 22 1 0 0 0 0 8 34 1 0 0 0 0 9 10 1 0 0 0 0 9 13 1 0 0 0 0 9 14 1 0 0 0 0 9 15 1 0 0 0 0 10 16 1 0 0 0 0 11 12 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 16 2 0 0 0 0 12 20 1 0 0 0 0 13 24 1 0 0 0 0 13 25 1 0 0 0 0 13 26 1 0 0 0 0 14 27 1 0 0 0 0 14 28 1 0 0 0 0 14 29 1 0 0 0 0 15 30 1 0 0 0 0 15 31 1 0 0 0 0 15 32 1 0 0 0 0 16 33 1 0 0 0 0 18 19 2 0 0 0 0 19 21 1 0 0 0 0 21 23 2 0 0 0 0 22 23 1 0 0 0 0 23 35 1 0 0 0 0 M END > 54713515 > 0.6 > 1 > 23 1 -0.08 10 0.17 12 -0.14 16 -0.15 17 0.3 18 0.06 19 -0.01 2 -0.34 20 1.16 21 0.12 22 0.62 23 -0.14 3 -0.34 33 0.15 34 0.37 35 0.15 36 0.45 4 -0.34 5 -0.53 6 -0.57 7 -0.57 8 -0.49 9 0.14 > 2 > 8 1 5 donor 1 6 acceptor 1 7 acceptor 1 8 donor 4 9 13 14 15 hydrophobe 5 1 11 17 18 19 rings 6 7 10 11 12 16 17 rings 6 8 18 19 21 22 23 rings > 23 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 0342DCAB00000001 > 55.9663 > 40.741 > 10411042 1 17401769022074079458 10498660 4 18410012100429592884 10616163 171 18411139104538227589 10906281 52 18261972798936568297 10967382 1 18410575058909105889 1100329 8 18050285061837897843 11578080 2 16808411661783842375 12236239 1 17894628158977927608 12390115 104 18271541843848070864 12403814 3 17531235205967818668 12592029 89 18409169887528632634 12788726 201 18048875501090583466 12839892 36 18337373955867694474 13140716 1 17977379765593546034 138480 1 17689997838735548066 13862211 1 18338510949469496195 14178342 30 18338514127877307217 14223421 5 18121217584829164493 14251751 93 18272083915943685447 14787075 74 18201154476623178241 14790565 3 18338525226015115404 15042514 8 18193557993620924595 15196674 1 18410856542475790116 15209289 33 18342738567557147657 15536298 74 18270963419068855526 16752209 62 18410296938708106776 16945 1 18338797930525318790 17349148 13 18113902671213468780 17980427 23 17676216779041656829 19591789 44 18411981381673468692 20028762 73 17985829474120981599 20510252 161 18271810146080762216 20905425 154 18269276750935953119 21267235 1 18410583911211288317 21421861 104 17754173085484927409 21524375 3 18410290298630735914 22182313 1 18268737002628499422 22393880 68 18268997496457165806 23227448 37 18197497548579146044 2334 1 18411136917988358765 23366157 5 17898013425834979002 23402539 116 18341886437297340420 23558518 356 17540251377821009136 23559900 14 18124589774106755546 2748010 2 18339089198032745719 2871803 45 18411695504782437335 335352 9 18410573938650739740 34934 24 18340199684019563093 350125 39 18265052423647422222 352729 6 18265062503329140886 43471831 8 18336543828825726698 474229 33 18410572932990140579 4990 188 18059583455786218484 5104073 3 18337954485022018929 58051976 378 18340764853843368125 59755656 215 18410012139690635303 6138700 20 18194971743169569974 633830 44 18272649022166342468 7364860 26 18052536565172219598 9709674 26 18410300193876826086 > 433.66 9.02 3.35 0.81 2.09 1.38 0 -3.37 0.01 -1.18 0 0.69 0.17 0 > 946.308 > 241.7 > 2 5 10 $$$$