54684066 -OEChem-05052406033D 43 45 0 0 0 0 0 0 0999 V2000 0.0736 -2.1092 0.9929 O 0 0 0 0 0 0 0 0 0 0 0 0 0.8548 2.3713 -0.4475 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.2766 1.4195 1.3596 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6250 0.8754 -0.5174 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9057 -0.2233 -0.2061 N 0 0 0 0 0 0 0 0 0 0 0 0 3.1092 -0.4494 -0.2891 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2315 -1.4229 0.2129 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3801 0.1810 0.2734 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8300 -1.0676 0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3026 1.2376 -0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5459 1.8848 -1.0376 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4454 -0.8042 -0.5543 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7117 -2.7279 0.4376 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0270 0.5383 0.5455 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9048 -2.1014 -0.3262 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0379 -3.0638 0.1701 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4621 2.3197 0.0575 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3202 -0.1529 -0.2023 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9713 0.7619 0.6255 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0624 -0.9985 -1.0269 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1065 -0.0145 -0.1961 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3643 0.8310 0.6286 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4554 -0.9294 -1.0237 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5710 3.5842 0.4805 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5962 0.0603 -0.1928 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0979 1.4885 -1.8966 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9786 2.7393 -1.4249 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1700 -0.1101 -0.9667 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0707 -3.5237 0.8079 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9374 -2.3584 -0.5431 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3888 -4.0766 0.3445 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5157 -0.9133 -0.8451 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1017 1.5892 0.5437 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5702 -2.5331 1.7130 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4645 1.4480 1.2896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5674 -1.7155 -1.6769 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8612 1.5489 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0225 -1.5922 -1.6719 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2622 3.8405 1.2760 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9775 4.3812 0.0465 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9372 0.7900 -0.9339 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0416 -0.9125 -0.4276 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9744 0.3562 0.7916 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 34 1 0 0 0 0 2 10 2 0 0 0 0 3 14 2 0 0 0 0 4 6 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 5 14 1 0 0 0 0 5 18 1 0 0 0 0 5 32 1 0 0 0 0 6 7 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 13 2 0 0 0 0 8 9 2 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 11 17 1 0 0 0 0 11 26 1 0 0 0 0 11 27 1 0 0 0 0 12 15 1 0 0 0 0 12 28 1 0 0 0 0 13 16 1 0 0 0 0 13 29 1 0 0 0 0 15 16 2 0 0 0 0 15 30 1 0 0 0 0 16 31 1 0 0 0 0 17 24 2 0 0 0 0 17 33 1 0 0 0 0 18 19 2 0 0 0 0 18 20 1 0 0 0 0 19 22 1 0 0 0 0 19 35 1 0 0 0 0 20 23 2 0 0 0 0 20 36 1 0 0 0 0 21 22 2 0 0 0 0 21 23 1 0 0 0 0 21 25 1 0 0 0 0 22 37 1 0 0 0 0 23 38 1 0 0 0 0 24 39 1 0 0 0 0 24 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 25 43 1 0 0 0 0 M END > 54684066 > 0.8 > 1 5 8 9 2 7 4 10 3 6 > 38 1 -0.53 10 0.62 11 0.44 12 -0.15 13 -0.15 14 0.62 15 -0.15 16 -0.15 17 -0.29 18 0.12 19 -0.15 2 -0.57 20 -0.15 21 -0.14 22 -0.15 23 -0.15 24 -0.3 25 0.14 28 0.15 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.37 33 0.15 34 0.45 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.48 40 0.15 5 -0.55 6 0.12 7 0.03 8 0.03 9 0.05 > 5 > 8 1 1 donor 1 2 acceptor 1 24 hydrophobe 1 3 acceptor 1 5 donor 6 18 19 20 21 22 23 rings 6 4 6 7 8 9 10 rings 6 6 7 12 13 15 16 rings > 25 > 0 > 0 > 0 > 0 > 0 > 1 > 7 > 034269A200000001 > 84.4422 > 40.621 > 10411042 1 18121216473076784682 10595046 47 18342738555067884701 11135609 187 18266178516353819104 12107183 9 17981613658887451617 12236239 1 18273217465514245089 12616971 3 18342747273751113043 12730499 353 18335147539073156514 12788726 201 17418106411815588857 13073987 5 18413112775476739105 13140716 1 18334860576040968770 13167823 11 18342738503348955127 13533116 47 18412547604502908240 13540713 4 18044676397570326906 13944108 23 15229031185053365045 13955234 65 18408884032022864234 14461889 52 18042971059124528379 15081414 286 18186803603597410789 15183329 4 18131358496984626741 15250474 111 18129930274193344687 15475509 35 14835852712124337166 1577012 14 18202286905861492573 17844677 252 18337676313265593717 18335252 98 18262803008010474715 18681886 176 18272647905764989034 20028762 73 18271805662188152878 20157964 124 18409449214984823504 20511986 3 18131058368469343645 20554085 129 17915731180313602856 20612939 158 18407761430545162605 20645477 70 18333731303740799078 21033648 144 18261385689517982815 21033648 29 17095232614985531679 21049683 118 17837466898908157480 21267235 1 18340212890701282239 21285901 2 17603299349867868148 21344244 78 18129648717743663136 21403212 168 18339350977529627696 221357 26 18187080612218914373 22149856 69 18189920745717637435 22182313 1 17676752206812795500 22393880 68 17968649402977533445 23081809 10 17988923375824515365 23522609 53 17845395348391180769 23559900 14 18409168827114854482 25147074 1 18130238064154648153 2748010 2 18046088175016520906 29717793 49 18202565051573605695 3004659 81 18271526416187990831 335352 9 18408329895980468830 4073 2 18262521527994835819 4149490 64 18334574685358174547 42630746 31 18410008853898066376 4340502 62 18335136552678772920 439807 62 18341328998953485639 46194498 28 17530688705596645263 5104073 3 18334862744345267579 59755656 215 18335707156876125100 6025842 7 18411139151798640350 67856867 119 18342173367141077192 70251023 43 18191024513030333642 9981440 41 17619903298091887312 > 486.92 15.2 3.19 0.94 24.32 0.62 0.01 0.22 2.17 -7.35 -0.37 0.3 0.05 -0.81 > 1058.296 > 264.6 > 2 5 10 $$$$