56444531 -OEChem-04262403323D 50 53 0 0 0 0 0 0 0999 V2000 1.9633 -2.5147 -1.6122 S 0 0 0 0 0 0 0 0 0 0 0 0 4.4652 2.8754 -2.1799 F 0 0 0 0 0 0 0 0 0 0 0 0 5.2951 3.5671 -0.2927 F 0 0 0 0 0 0 0 0 0 0 0 0 -6.9154 1.9796 0.5552 O 0 0 0 0 0 0 0 0 0 0 0 0 0.0490 0.6399 1.2662 O 0 0 0 0 0 0 0 0 0 0 0 0 4.5771 1.4276 -0.4726 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.1201 -0.1318 -0.0416 N 0 0 0 0 0 0 0 0 0 0 0 0 0.1300 -1.0506 -0.3592 N 0 0 0 0 0 0 0 0 0 0 0 0 2.5011 -0.7201 0.1690 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.9850 -2.2117 -0.5900 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.3484 -1.5175 -0.5028 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0507 -1.1265 -0.1652 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7339 0.0515 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6700 -1.2070 -0.0638 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0432 1.1792 0.5627 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1031 0.8251 0.1711 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9681 -0.0776 0.3563 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6504 1.1065 0.6675 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.5126 0.3586 -0.1068 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5193 -0.1286 0.4738 C 0 0 0 0 0 0 0 0 0 0 0 0 -9.4885 1.4689 0.1932 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5185 -1.3034 -0.4809 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6992 -1.2639 -0.2512 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9534 -0.8223 0.2867 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6097 -2.2498 -1.2115 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3577 0.5068 0.1622 C 0 0 0 0 0 0 0 0 0 0 0 0 5.7727 -1.7421 0.9412 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5811 0.9163 0.6923 C 0 0 0 0 0 0 0 0 0 0 0 0 6.9963 -1.3326 1.4713 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4006 -0.0034 1.3469 C 0 0 0 0 0 0 0 0 0 0 0 0 5.2389 2.5012 -1.1284 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7747 -2.5408 -1.6123 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9345 -3.0678 0.0897 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8472 -1.4919 -1.4780 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0104 -2.0275 0.2056 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1922 -2.1564 -0.2804 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5374 2.1106 0.8098 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1092 1.9928 0.9909 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.5979 0.0674 -1.1586 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.7419 -0.5071 0.5225 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3018 2.3494 -0.4313 H 0 0 0 0 0 0 0 0 0 0 0 0 -10.5124 1.1341 -0.0026 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.4351 1.7799 1.2423 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4158 -1.6084 -1.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3987 -2.8136 -1.6903 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4754 -2.7821 1.0551 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9233 1.9457 0.6464 H 0 0 0 0 0 0 0 0 0 0 0 0 7.6331 -2.0479 1.9836 H 0 0 0 0 0 0 0 0 0 0 0 0 8.3500 0.3163 1.7663 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2334 2.2576 -1.5189 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 25 1 0 0 0 0 2 31 1 0 0 0 0 3 31 1 0 0 0 0 4 16 2 0 0 0 0 5 20 2 0 0 0 0 6 26 1 0 0 0 0 6 31 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 16 1 0 0 0 0 8 20 1 0 0 0 0 8 22 1 0 0 0 0 8 44 1 0 0 0 0 9 22 2 0 0 0 0 9 23 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 32 1 0 0 0 0 10 33 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 2 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 14 17 2 0 0 0 0 14 36 1 0 0 0 0 15 18 2 0 0 0 0 15 37 1 0 0 0 0 16 19 1 0 0 0 0 17 18 1 0 0 0 0 17 20 1 0 0 0 0 18 38 1 0 0 0 0 19 21 1 0 0 0 0 19 39 1 0 0 0 0 19 40 1 0 0 0 0 21 41 1 0 0 0 0 21 42 1 0 0 0 0 21 43 1 0 0 0 0 23 24 1 0 0 0 0 23 25 2 0 0 0 0 24 26 1 0 0 0 0 24 27 2 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 27 29 1 0 0 0 0 27 46 1 0 0 0 0 28 30 1 0 0 0 0 28 47 1 0 0 0 0 29 30 2 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 M END > 56444531 > 1 > 2 9 44 16 31 26 21 15 49 13 41 40 18 45 19 36 35 8 47 4 10 39 46 11 25 28 27 52 51 56 22 38 7 23 20 43 29 17 33 34 53 14 42 55 30 37 48 1 24 32 3 6 12 50 5 54 > 39 1 -0.08 10 0.14 11 0.3 12 -0.14 13 0.12 14 -0.15 15 -0.15 16 0.57 17 0.09 18 -0.15 19 0.06 2 -0.34 20 0.54 22 0.44 23 0.17 24 0.05 25 -0.11 26 0.08 27 -0.15 28 -0.15 29 -0.15 3 -0.34 30 -0.15 31 0.96 36 0.15 37 0.15 38 0.15 4 -0.57 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.57 6 -0.36 7 -0.48 8 -0.49 9 -0.57 > 8.6 > 9 1 21 hydrophobe 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 5 1 9 22 23 25 rings 5 7 10 11 12 13 rings 6 12 13 14 15 17 18 rings 6 24 26 27 28 29 30 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 035D467300000002 > 93.4692 > 45.758 > 10 15 18411136922362804859 10162869 55 18340195362586170303 10835480 77 18130786725068171811 10906281 52 17774740688166417435 11135609 127 18341325690952824760 11315181 36 16989123150705451931 11374522 174 17536045690074262300 11408170 108 16661194825323035722 11646440 116 15502375616719960398 11719270 70 18060135423466546454 11724838 91 18341044199297144894 12107698 1 18040710356197208448 125118 31 18409169896224237189 13617811 41 14261632837174146552 14117953 113 18343026580048979396 15183329 4 18343591754083848769 15419008 47 16298096584351813180 1577012 14 18336548316908152764 16120349 18 18409727370500414733 16989713 51 16987423408534358887 21150785 3 14261344752506445987 21792934 111 17312820455763848389 22149856 69 17632032895921937771 23559900 14 18059847386132449699 3044373 193 17386012809751403124 335352 9 18131625678943074797 34797466 226 14620791600453412226 397830 11 16951422081265765705 4073 2 18409171030291243667 4149490 64 18187366485095457067 4325135 7 18343301457254497710 44555599 121 18409173199059622593 60111433 81 17630033000805336896 68570916 9 18263362645663318039 99344 41 18413386523190294007 > 594.72 26.88 2.78 1.22 27.68 1.03 0.3 9.28 -4.2 -2.98 1.37 -2.4 0.17 -2.18 > 1286.944 > 329.5 > 2 5 10 $$$$