101602347 -OEChem-03252303113D 45 48 0 1 0 0 0 0 0999 V2000 -4.4964 0.7921 0.0950 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.6883 -1.7989 1.4456 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.2604 -1.5009 -0.2137 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5404 3.2373 0.7402 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7115 1.9744 0.5847 O 0 0 0 0 0 0 0 0 0 0 0 0 3.4645 1.2095 -1.7303 O 0 0 0 0 0 0 0 0 0 0 0 0 7.4676 -0.6630 0.0418 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.1831 -0.3531 -0.4437 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5464 -1.6744 0.0272 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.0626 -1.7413 -0.3223 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3783 -0.4284 -0.0449 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1284 0.7402 0.1411 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.6293 -0.2445 0.0685 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2081 -0.2368 -1.9776 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9749 -0.3469 0.0033 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3446 0.8717 0.2651 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4919 1.9553 0.4136 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1017 2.0244 0.4765 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1283 0.9305 0.3215 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8540 -0.3407 0.0571 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1099 -1.4292 -0.1855 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3242 -0.4118 0.0384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0705 0.3625 -0.8501 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9702 -1.2703 0.9282 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4629 0.2779 -0.8490 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3626 -1.3549 0.9290 C 0 0 0 0 0 0 0 0 0 0 0 0 6.1089 -0.5807 0.0404 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0693 -2.5299 -0.4169 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9374 -1.9763 -1.3857 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5846 -2.5361 0.2627 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2405 -1.0876 -0.2699 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.6641 -0.2035 1.1629 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0975 0.6834 -0.2809 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2010 -0.2160 -2.4062 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7574 -1.0682 -2.4316 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6837 0.7014 -2.2866 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0850 2.8538 0.5703 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3270 -2.6645 1.7021 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5218 -2.4079 -0.4002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4265 3.1744 0.7454 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4086 -1.8781 1.6337 H 0 0 0 0 0 0 0 0 0 0 0 0 6.0465 0.8806 -1.5409 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8604 -2.0244 1.6252 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1444 1.6589 -2.2608 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8210 -0.0604 -0.6349 H 0 0 0 0 0 0 0 0 0 0 0 0 1 8 1 0 0 0 0 1 12 1 0 0 0 0 2 9 1 0 0 0 0 2 38 1 0 0 0 0 3 15 1 0 0 0 0 3 21 1 0 0 0 0 4 18 1 0 0 0 0 4 40 1 0 0 0 0 5 19 2 0 0 0 0 6 23 1 0 0 0 0 6 44 1 0 0 0 0 7 27 1 0 0 0 0 7 45 1 0 0 0 0 8 9 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 9 10 1 0 0 0 0 9 28 1 0 0 0 0 10 11 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 12 2 0 0 0 0 11 15 1 0 0 0 0 12 17 1 0 0 0 0 13 31 1 0 0 0 0 13 32 1 0 0 0 0 13 33 1 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 14 36 1 0 0 0 0 15 16 2 0 0 0 0 16 18 1 0 0 0 0 16 19 1 0 0 0 0 17 18 2 0 0 0 0 17 37 1 0 0 0 0 19 20 1 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 39 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 24 26 2 0 0 0 0 24 41 1 0 0 0 0 25 27 2 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 43 1 0 0 0 0 M END > 101602347 > 0.6 > 1 3 6 8 5 9 2 4 7 > 34 1 -0.36 10 0.14 11 -0.14 12 0.08 15 0.08 16 0.09 17 -0.15 18 0.08 19 0.47 2 -0.68 20 -0.01 21 -0.07 22 0.03 23 0.08 24 -0.15 25 -0.15 26 -0.15 27 0.08 3 -0.16 37 0.15 38 0.4 39 0.15 4 -0.53 40 0.45 41 0.15 42 0.15 43 0.15 44 0.45 45 0.45 5 -0.57 6 -0.53 7 -0.53 8 0.28 9 0.28 > 1.8 > 13 1 1 acceptor 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 donor 1 5 acceptor 1 6 donor 1 7 donor 3 8 13 14 hydrophobe 6 1 8 9 10 11 12 rings 6 11 12 15 16 17 18 rings 6 22 23 24 25 26 27 rings 6 3 15 16 19 20 21 rings > 27 > 0 > 1 > 0 > 0 > 0 > 1 > 45 > 060E542B00000001 > 91.3712 > 66.03 > 10 15 18131055062304303810 10165383 225 17822565016316689205 10906281 52 18269572593216533131 11315181 36 18260551129721157482 11488393 25 16700350611314059294 11524674 6 16343698837640882423 11963148 33 18342730836390422462 12107183 9 17542217961640956906 12166972 35 17967817171248922388 12236239 1 18187647986204934462 12516196 113 18131630097272302577 12760667 363 18343581837262240337 12788726 201 18338231566183732707 13140716 1 18128812126190345563 13288520 33 18342175561869241805 13533116 47 18261668182776638274 13690498 29 17968653943349451807 13782708 43 16988288565102219014 13862211 1 18343579655208104359 13914758 101 16733538326105066988 14068700 675 17917424359289650577 14251752 14 17894622635000878893 14294032 229 18124043329576399345 15183329 4 17603579716568734638 15196674 1 18412544348675052873 15788980 27 17167582687046999054 15927050 60 17622444265527048484 16087824 20 18268993086792875329 17349148 13 18333736793004227118 17492 89 17910385427482666911 17857418 61 18411416206853109082 18222031 100 17989202667971467524 18681886 176 18409727383516886624 18927931 339 18342741814837435679 200 152 18334574633353835921 20028762 73 17632288029806063919 20511986 3 18188195538326085764 21033648 29 13696162859596111612 21033650 10 18124343544095906188 21236236 1 18272089349151343105 21267235 1 18413392059988298291 21641784 216 18261405403091200876 21792934 111 18342448249095445793 21792961 116 18187642484272973391 2297311 6 18131075905131737488 23198884 109 15574711383468944971 23402539 116 18272366473099219255 23522609 53 18196402331745118873 23536379 177 16950278494588717007 23557571 272 17845943935229768788 23559900 14 18338791342193686801 23569943 247 16700356121783792230 3004659 81 18187362138714100722 314173 85 17846787312156037097 329604 57 18408609175105420564 335352 9 18413103962372458029 3411729 13 17773020072833872544 34797466 226 17561088025632580052 350125 39 18410855460207705360 4073 2 16733273442671599114 4098825 35 17385720271308027629 4325135 7 18335421248743805782 439807 62 18041285486625458987 504579 68 18113912550482139246 5104073 3 18343022202686371664 59755656 215 18342461405171331446 59755656 520 17022902372013090043 67856867 119 18334016133625304732 7495541 125 18411982498533842312 8863177 126 18045791340973555587 > 514.56 15.72 2.14 1.08 7.67 1.11 -0.32 -5.8 -1.62 -0.97 0.57 -0.23 -0.01 -0.67 > 1151.785 > 271.4 > 2 5 10 $$$$