51517435 -OEChem-03292403373D 46 49 0 0 0 0 0 0 0999 V2000 0.4328 1.3585 -0.7501 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.5001 -0.0102 1.3941 O 0 0 0 0 0 0 0 0 0 0 0 0 -7.5807 0.4001 -0.3469 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4081 0.1910 -0.2319 N 0 0 0 0 0 0 0 0 0 0 0 0 0.7605 -2.1085 -0.2917 N 0 0 0 0 0 0 0 0 0 0 0 0 2.9874 -1.1009 -0.0242 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2491 -0.9511 -0.5454 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1328 -2.2146 -0.0420 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0521 0.3219 -0.5388 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2206 -0.8377 -0.8426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2049 1.3718 -0.0891 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3685 -1.3254 0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6524 -3.5032 0.1599 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0209 -0.2989 0.3188 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4911 -0.1151 0.1434 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8181 1.6551 1.1314 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3680 2.2390 -1.1693 C 0 0 0 0 0 0 0 0 0 0 0 0 4.8756 -2.6125 0.3202 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0162 -3.7018 0.3496 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5945 2.8054 1.2716 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1445 3.3893 -1.0292 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0942 -0.4387 -1.0721 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2624 0.3815 1.1942 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7576 3.6725 0.1913 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4684 -0.2656 -1.2368 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6366 0.5547 1.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.2396 0.2311 -0.1859 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3087 0.9120 0.7683 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3418 -0.1874 -1.7153 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5919 -1.8392 -1.0895 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0863 -0.5108 0.0839 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9887 -4.3651 0.1558 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6907 0.9988 1.9886 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9025 2.0282 -2.1287 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9446 -2.7598 0.4439 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4068 -4.7034 0.5004 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0694 3.0276 2.2227 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2730 4.0637 -1.8708 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5357 -0.8290 -1.9165 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8143 0.6405 2.1498 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3618 4.5684 0.3005 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9332 -0.5195 -2.1856 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.1757 0.9446 1.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2684 0.2285 1.6233 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9837 1.9246 1.0306 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.3583 0.9820 0.4645 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 2 0 0 0 0 2 14 2 0 0 0 0 3 27 1 0 0 0 0 3 28 1 0 0 0 0 4 6 1 0 0 0 0 4 9 1 0 0 0 0 4 11 1 0 0 0 0 5 7 2 0 0 0 0 5 8 1 0 0 0 0 6 8 1 0 0 0 0 6 12 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 8 13 2 0 0 0 0 10 14 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 16 2 0 0 0 0 11 17 1 0 0 0 0 12 18 1 0 0 0 0 12 31 1 0 0 0 0 13 19 1 0 0 0 0 13 32 1 0 0 0 0 14 15 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 16 20 1 0 0 0 0 16 33 1 0 0 0 0 17 21 2 0 0 0 0 17 34 1 0 0 0 0 18 19 2 0 0 0 0 18 35 1 0 0 0 0 19 36 1 0 0 0 0 20 24 2 0 0 0 0 20 37 1 0 0 0 0 21 24 1 0 0 0 0 21 38 1 0 0 0 0 22 25 1 0 0 0 0 22 39 1 0 0 0 0 23 26 2 0 0 0 0 23 40 1 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 28 44 1 0 0 0 0 28 45 1 0 0 0 0 28 46 1 0 0 0 0 M END > 51517435 > 0.8 > 1 35 58 46 60 9 34 56 45 23 5 42 54 59 49 47 25 16 44 8 31 39 38 40 29 28 7 10 17 30 51 3 43 33 57 52 14 36 13 53 32 61 6 48 27 11 55 19 4 50 18 2 21 37 20 22 24 41 15 26 12 > 41 1 -0.57 10 0.12 11 0.12 12 -0.15 13 -0.15 14 0.42 15 0.09 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 0.08 28 0.28 3 -0.36 31 0.15 32 0.15 33 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.29 40 0.15 41 0.15 42 0.15 43 0.15 5 -0.63 6 0.12 7 0.39 8 0.18 9 0.63 > 5 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 acceptor 6 11 16 17 20 21 24 rings 6 15 22 23 25 26 27 rings 6 4 5 6 7 8 9 rings 6 6 8 12 13 18 19 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 3 > 031217FB00000001 > 113.2639 > 40.628 > 10006869 2 18130786745915897445 10162869 55 18341599422393443479 10165383 225 18260837033859151484 10411042 1 18049441436305309830 10554248 39 17917142785707943365 10595046 47 18342736347728812831 11297750 10 17824250515527592172 11505856 67 17256820417015998508 12166972 35 18201155430280128146 12236239 1 17988637472314971335 12616971 3 18131062715318982927 12788726 201 17274835636017130329 13140716 1 18336541737841610122 13533116 47 18410294683623429603 13540713 5 18128800005951327558 13878862 14 18337373985879861045 13955234 65 18408319978199745498 14170010 4 18410853240353029290 14400156 413 18337942442530832725 14461889 52 18115874169214871387 14739800 52 17632002148292750920 14790565 3 17758965105383811996 14849402 71 18410295805174318328 14910700 183 18262503820336045562 15081414 286 18186802495685720005 15131766 46 18269547411882059405 15183329 4 17346884455811619905 15439362 3 18338799039750734860 15475509 35 16733251353823555802 1577012 14 18060419132432334405 15840311 113 17704062994222165594 15927050 60 18196091265002596246 17844677 252 18337112255310687517 1813 80 18055641620812507278 19427546 62 18336828683862915706 1979834 28 18041281057796628884 20157964 124 18410011048431208297 20511986 3 18059842987780210445 20554085 129 17774148154536368808 21033648 144 18336818775668471303 21033648 29 17530955870454286943 21049683 271 18261398789848522646 21130935 74 18335708239540316643 2132832 1 18200031716200318568 21344244 78 18129648691831200730 21403212 168 18343294904105114592 21859007 373 17314211294917648205 22182313 1 17823115892204652572 23081809 10 17988918982115195847 23559900 14 17458637699996610414 23845131 108 18264207092210724530 244849 19 17387668571009740663 249057 25 17845939529146919249 3004659 81 17917434189799644207 3178227 256 18335136471718310554 3411729 13 18410009979179407042 350125 39 18410292511040241764 397830 11 18041009492147798403 4073 2 18262802990445587643 4149490 64 18335421288206120643 44555599 121 18129107736785688313 474 4 18338514252731525746 5104073 3 18335421305016659651 513532 50 17489593381263107108 5385378 56 18409728491086075684 57527293 21 16734102526262989590 6034566 193 17755868859080716988 67856867 119 18343017779080890067 70251023 43 18263645052520948394 9849439 229 18125713745863783792 9962374 69 18410282597533510143 > 548.66 17.39 4.03 1.16 38.27 0.19 0.06 -6.44 2.41 -11.57 0.17 0.42 -0.49 -0.88 > 1210.835 > 292.2 > 2 5 10 $$$$