40914529 -OEChem-04242405123D 58 61 0 1 0 0 0 0 0999 V2000 2.4002 -1.8642 -2.3650 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3661 -3.3062 0.4317 O 0 0 0 0 0 0 0 0 0 0 0 0 3.2049 -0.2414 2.5654 O 0 0 0 0 0 0 0 0 0 0 0 0 5.7911 -0.0925 1.5579 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.6543 0.2880 -0.0684 N 0 3 2 0 0 0 0 0 0 0 0 0 -1.6169 1.1943 -0.9800 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2772 -0.2301 -1.6428 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3175 -2.4751 -0.8917 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.8609 0.5248 0.7437 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8206 -0.6479 0.6536 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6730 1.6832 0.1934 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1577 -0.0456 1.0772 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.0595 1.4557 0.7889 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8513 -0.9053 0.4113 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7819 1.5080 -0.1863 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5232 -1.0511 -0.2873 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9506 -0.0327 -0.9715 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8723 -2.3790 -0.2040 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8290 0.9273 -2.3711 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9421 -1.4712 -1.6179 C 0 0 0 0 0 0 0 0 0 0 0 0 1.4511 1.9640 -1.4388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6061 1.4164 -0.6368 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3756 0.8342 0.6095 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9040 1.4908 -1.1426 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4427 0.3264 1.3502 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9713 0.9830 -0.4020 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7406 0.4007 0.8445 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8499 -0.2777 3.0095 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0852 0.0231 0.9694 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5567 0.7148 1.7814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9562 0.0672 -1.0276 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5400 -1.4826 1.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.8997 -1.0279 -0.3727 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7371 1.6495 -0.9015 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2804 2.6626 0.4842 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3281 -0.2067 2.1480 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9908 -0.5091 0.5391 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.8469 1.7915 0.1066 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1716 2.0193 1.7225 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4708 -1.7871 0.2193 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6981 -0.7907 1.4907 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4966 1.8231 0.8235 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3485 2.2989 -0.6839 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2218 1.9467 -1.5283 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0388 1.3754 -2.9859 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5807 0.6033 -3.0968 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7897 -3.3744 -0.8607 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8041 2.8124 -2.0398 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7182 2.3939 -0.7475 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3484 0.8107 0.9567 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0947 1.9401 -2.1138 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9512 1.0743 -0.8578 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8455 -0.7641 3.9905 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2247 -0.8892 2.3496 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4447 0.7298 3.1530 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7993 -0.4188 1.6720 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3765 1.0708 0.8373 H 0 0 0 0 0 0 0 0 0 0 0 0 7.1582 -0.5507 0.0392 H 0 0 0 0 0 0 0 0 0 0 0 0 1 20 2 0 0 0 0 2 18 2 0 0 0 0 3 25 1 0 0 0 0 3 28 1 0 0 0 0 4 27 1 0 0 0 0 4 29 1 0 0 0 0 5 9 1 0 0 0 0 5 14 1 0 0 0 0 5 15 1 0 0 0 0 5 31 1 0 0 0 0 6 15 1 0 0 0 0 6 17 1 0 0 0 0 6 44 1 0 0 0 0 7 17 1 0 0 0 0 7 19 1 0 0 0 0 7 20 1 0 0 0 0 8 18 1 0 0 0 0 8 20 1 0 0 0 0 8 47 1 0 0 0 0 9 10 1 0 0 0 0 9 11 1 0 0 0 0 9 30 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 13 1 0 0 0 0 11 34 1 0 0 0 0 11 35 1 0 0 0 0 12 13 1 0 0 0 0 12 36 1 0 0 0 0 12 37 1 0 0 0 0 13 38 1 0 0 0 0 13 39 1 0 0 0 0 14 16 1 0 0 0 0 14 40 1 0 0 0 0 14 41 1 0 0 0 0 15 42 1 0 0 0 0 15 43 1 0 0 0 0 16 17 2 0 0 0 0 16 18 1 0 0 0 0 19 21 1 0 0 0 0 19 45 1 0 0 0 0 19 46 1 0 0 0 0 21 22 1 0 0 0 0 21 48 1 0 0 0 0 21 49 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 23 50 1 0 0 0 0 24 26 2 0 0 0 0 24 51 1 0 0 0 0 25 27 2 0 0 0 0 26 27 1 0 0 0 0 26 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 28 55 1 0 0 0 0 29 56 1 0 0 0 0 29 57 1 0 0 0 0 29 58 1 0 0 0 0 M CHG 1 5 1 M END > 40914529 > 1 > 1 21 15 25 30 38 16 23 2 33 26 22 34 10 24 9 28 20 27 7 6 29 12 17 4 37 36 32 13 19 8 35 31 14 3 11 5 18 > 31 1 -0.38 14 0.64 15 0.87 16 -0.12 17 0.21 18 0.62 19 0.3 2 -0.57 20 0.5 21 0.14 22 -0.14 23 -0.15 24 -0.15 25 0.08 26 -0.15 27 0.08 28 0.28 29 0.28 3 -0.36 31 0.45 4 -0.36 44 0.4 47 0.37 5 -0.96 50 0.15 51 0.15 52 0.15 6 -0.87 7 -0.47 8 -0.49 9 0.5 > 7.8 > 13 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 5 donor 1 6 cation 1 6 donor 1 8 donor 5 9 10 11 12 13 rings 6 22 23 24 25 26 27 rings 6 5 6 14 15 16 17 rings 6 7 8 16 17 18 20 rings > 29 > 0 > 0 > 0 > 0 > 0 > 1 > 8 > 02704E6100000001 > 97.8948 > 66.058 > 10165383 225 17988927782091826076 10674148 151 18261401061965200284 10692045 39 18341052917389873738 11646440 116 17489317407881163609 11961588 58 14333404545377803717 12107183 9 18261110790004021096 12236239 1 18040436620018413673 12422481 6 18041274375481013455 12553582 1 17096344255632560600 12596602 18 18040720302756079457 12623949 98 16878779379897216170 12633257 1 18336260232113903948 12778500 126 17458626683606053553 12788726 201 17467094246343589275 13402501 40 16343703231244739496 13464513 79 13551190000494218416 13673619 4 14996278124221592396 13692114 37 17987793146338250007 13726171 33 17907889496778950640 13782708 43 13840526433899000040 14681490 219 14692576498570149531 15064986 96 18200877284394240550 15183329 4 12751520678385944465 15238133 3 18272933860323887624 15537594 2 17385712609091724362 16728300 4 17460014219855799424 16994733 274 15769781234542049947 17349148 13 18265889340721832311 17492 54 10519983794448470596 1813 80 12829485926735327927 20554085 129 18059857247234994579 20567600 254 18060133224437353385 21033648 29 17345739915471957866 21267235 1 17313100831197308104 21298829 104 13614528471397200778 21304304 249 18187366519148544367 21403212 168 18410568461876385943 21452121 103 18342183224312548215 22149856 69 18125754291166961075 23559900 14 18270138832798574695 23622692 88 18040995158913405934 27425 322 16375265958492777564 2838139 119 16559022792409202329 3459 39 18343295951755420145 3633792 109 12895083916357844036 3737641 26 16588851379393245882 4340502 62 18272097089025035599 437815 12 12901547949116542831 465052 167 17822017531438414965 495365 180 17846791680185562367 5385378 56 18201724998482856914 54039377 194 17095796617696629018 57724786 102 17202468069831653536 > 563.12 15.45 2.32 2.24 14.12 1.98 0.18 -9.93 3.76 -0.46 0.49 -1.79 -0.29 1.69 > 1186.421 > 319.6 > 2 5 10 $$$$