24982775 -OEChem-04242419113D 51 54 0 0 0 0 0 0 0999 V2000 -3.7451 -2.2887 0.2588 S 0 0 0 0 0 0 0 0 0 0 0 0 7.9526 0.2593 -0.1311 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.6226 -2.8131 1.6065 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.4697 -3.1331 -0.8895 O 0 0 0 0 0 0 0 0 0 0 0 0 1.3966 -1.6195 -0.9212 O 0 0 0 0 0 0 0 0 0 0 0 0 8.3285 -0.5607 -1.2739 O 0 0 0 0 0 0 0 0 0 0 0 0 8.4544 1.6224 -0.0233 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.4361 0.6349 0.4810 N 0 0 0 0 0 0 0 0 0 0 0 0 -5.2081 -1.6224 0.0685 N 0 0 0 0 0 0 0 0 0 0 0 0 2.0091 0.3627 0.1747 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8361 1.9898 0.8908 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2846 2.8162 -0.3120 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7232 2.5264 -0.7417 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9962 1.0737 -1.1313 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.8468 0.0943 0.0303 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.3934 -0.3455 0.2110 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0610 0.3635 0.2931 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5993 -0.9543 0.1671 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0780 1.3661 0.1870 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2521 -1.2792 -0.0294 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3116 -0.2622 -0.1144 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7245 1.0603 -0.0099 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0929 -0.5769 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4236 0.3380 0.1020 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2092 0.2895 -0.0411 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0711 -0.7257 -0.5265 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1688 1.3774 0.6590 C 0 0 0 0 0 0 0 0 0 0 0 0 5.4640 -0.7499 -0.5980 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5616 1.3530 0.5875 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4561 -0.5962 1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0350 2.5072 1.4303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6421 1.9316 1.6332 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6083 2.6672 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2255 3.8784 -0.0447 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9617 3.1672 -1.5996 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4090 2.8217 0.0624 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.3471 0.7851 -1.9669 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.0288 1.0173 -1.4973 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4483 -0.7972 -0.1900 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2330 0.5041 0.9690 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3358 2.4213 0.2212 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9484 -2.3202 -0.1052 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0393 1.8963 -0.1187 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6474 1.1619 0.6879 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5643 -1.5661 -0.9787 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6769 2.2115 1.1528 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9486 -1.5911 -1.0856 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1226 2.1695 1.0334 H 0 0 0 0 0 0 0 0 0 0 0 0 9.5468 -0.6537 1.3476 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1105 -0.0362 2.2157 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0307 -1.6015 1.3350 H 0 0 0 0 0 0 0 0 0 0 0 0 1 3 2 0 0 0 0 1 4 2 0 0 0 0 1 9 1 0 0 0 0 1 18 1 0 0 0 0 2 6 2 0 0 0 0 2 7 2 0 0 0 0 2 25 1 0 0 0 0 2 30 1 0 0 0 0 5 23 2 0 0 0 0 8 11 1 0 0 0 0 8 16 1 0 0 0 0 8 17 1 0 0 0 0 9 16 2 0 0 0 0 10 23 1 0 0 0 0 10 24 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 13 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 14 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 15 1 0 0 0 0 14 37 1 0 0 0 0 14 38 1 0 0 0 0 15 16 1 0 0 0 0 15 39 1 0 0 0 0 15 40 1 0 0 0 0 17 18 2 0 0 0 0 17 19 1 0 0 0 0 18 20 1 0 0 0 0 19 22 2 0 0 0 0 19 41 1 0 0 0 0 20 21 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 23 1 0 0 0 0 22 43 1 0 0 0 0 24 26 2 0 0 0 0 24 27 1 0 0 0 0 25 28 2 0 0 0 0 25 29 1 0 0 0 0 26 28 1 0 0 0 0 26 45 1 0 0 0 0 27 29 2 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 29 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 30 51 1 0 0 0 0 M END > 24982775 > 0.8 > 1 14 25 9 13 10 15 18 8 7 22 2 16 21 19 12 24 4 23 3 26 17 6 20 5 11 > 35 1 1.5 10 -0.55 11 0.37 15 0.06 16 0.44 17 0.1 18 -0.01 19 -0.15 2 1.2 20 -0.15 21 0.09 22 -0.15 23 0.54 24 0.12 25 -0.01 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.65 30 0.11 4 -0.65 41 0.15 42 0.15 43 0.15 44 0.37 45 0.15 46 0.15 47 0.15 48 0.15 5 -0.57 6 -0.65 7 -0.65 8 -0.52 9 -0.64 > 5 > 11 1 10 donor 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 7 acceptor 1 9 donor 6 1 8 9 16 17 18 rings 6 17 18 19 20 21 22 rings 6 24 25 26 27 28 29 rings 7 8 11 12 13 14 15 16 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 017D34F700000001 > 75.8094 > 55.886 > 10 15 18334014994830989992 100830 39 18411136918231575593 10299344 5 18040152921108129698 10319926 262 18341884225974661442 10411042 1 17977386363735042115 10666366 153 18202572748845979950 10669705 176 18412829066789714236 10835480 77 18342739568321444541 11135926 11 18186791470346525431 11315181 36 18059860579871153577 11524674 6 16845293864599478446 11719270 70 17988925553473726798 12539745 222 16660649613948393731 12616971 3 16877951559109663822 13811026 1 18344144804459126704 13885169 127 18410293609976544608 14251764 18 18335138687852343672 14856354 85 15791737421208435795 14933364 13 18342460361525309440 15021287 119 17167869672862610901 15131766 46 15432604032538076311 15142383 8 18410572873820642276 15183329 4 18343584014789840192 15461852 350 17917989503475189613 16989713 51 17559388269975172527 17093844 174 18410855481671648363 21033648 29 18129930282772118912 21150785 3 13470683754871300304 21236236 1 18413108368776606433 21792961 116 17703515407334885456 23522609 53 17896061922172664476 23559900 14 18201150061966712113 23569943 247 12749869169351862532 249057 3 18334858329261597261 335352 9 18411134749815962085 4073 2 18260271888792579642 44389302 135 18188195513844290754 44802255 64 17385991864040192183 4625314 4 18408606972768347364 5028188 123 18187936110134158182 54039377 194 11455595618225092581 58260988 114 15430898638880311459 59755656 215 18341898446331946150 6009941 240 18187648020237852923 6086070 43 16988550338262225522 9831232 110 18272663333751701742 99344 41 18409446973576533890 > 580.8 25.83 2.59 0.98 39 0.58 -0.06 -7.96 1.2 -5.2 -0.05 0.23 0.18 1.13 > 1233.431 > 321.9 > 2 5 10 $$$$