54689176 -OEChem-03282413043D 30 32 0 0 0 0 0 0 0999 V2000 -0.3847 -2.2686 -0.0003 S 0 0 0 0 0 0 0 0 0 0 0 0 -3.4426 -2.3976 0.0004 O 0 0 0 0 0 0 0 0 0 0 0 0 -3.7395 2.3573 -0.0008 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.6421 1.3987 -0.0004 N 0 0 0 0 0 0 0 0 0 0 0 0 2.2053 -1.6571 -0.0009 N 0 0 0 0 0 0 0 0 0 0 0 0 0.5474 0.1451 -0.0005 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5790 1.1071 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8768 0.2386 -0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9388 -1.1908 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9010 0.6737 0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5103 -0.9877 0.0002 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1451 -0.6879 -0.0006 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3081 2.5807 0.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9214 -1.1268 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0283 1.6533 0.0010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0286 1.3538 -0.0001 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5570 -1.1846 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6639 -0.0073 0.0008 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1790 2.2987 -0.0010 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7324 2.8480 0.8931 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1866 3.2276 0.0012 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7334 2.8487 -0.8928 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9856 2.2820 0.8975 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0249 1.2069 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9860 2.2832 -0.8947 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0883 -0.8563 0.8998 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5783 -2.2806 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0902 -0.8559 -0.8970 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7480 -0.0434 0.0008 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4127 -2.3239 0.0005 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 11 1 0 0 0 0 2 14 1 0 0 0 0 2 30 1 0 0 0 0 3 16 2 0 0 0 0 4 8 1 0 0 0 0 4 16 1 0 0 0 0 4 19 1 0 0 0 0 5 9 1 0 0 0 0 5 12 2 0 0 0 0 6 7 1 0 0 0 0 6 8 1 0 0 0 0 6 9 2 0 0 0 0 7 10 2 0 0 0 0 7 13 1 0 0 0 0 8 11 2 0 0 0 0 10 12 1 0 0 0 0 10 15 1 0 0 0 0 11 14 1 0 0 0 0 12 17 1 0 0 0 0 13 20 1 0 0 0 0 13 21 1 0 0 0 0 13 22 1 0 0 0 0 14 18 2 0 0 0 0 15 23 1 0 0 0 0 15 24 1 0 0 0 0 15 25 1 0 0 0 0 16 18 1 0 0 0 0 17 26 1 0 0 0 0 17 27 1 0 0 0 0 17 28 1 0 0 0 0 18 29 1 0 0 0 0 M END > 54689176 > 0.4 > 1 > 20 1 -0.08 10 -0.14 11 -0.01 12 0.17 13 0.14 14 0.12 15 0.14 16 0.62 17 0.14 18 -0.14 19 0.37 2 -0.53 29 0.15 3 -0.57 30 0.45 4 -0.49 5 -0.57 7 -0.14 8 0.06 9 0.3 > 0 > 7 1 2 donor 1 3 acceptor 1 4 donor 1 5 acceptor 5 1 6 8 9 11 rings 6 4 8 11 14 16 18 rings 6 5 6 7 9 10 12 rings > 18 > 0 > 0 > 0 > 0 > 0 > 1 > 9 > 03427D9800000001 > 49.8188 > 35.666 > 10062212 137 18411691067501380906 10411042 1 16321186681524682222 10608611 8 18411416228254267873 10616163 171 18267307710299643526 10967382 1 18194402190885420164 11132069 177 18410288077958486168 11471102 20 18410569617317534262 12403259 226 18340202015717234961 13140716 1 18338228272223352114 13221675 6 18338796831140538438 13380535 76 18339922602456831591 13675066 3 18131625686678636058 14144814 61 18410575110527854354 14325111 11 18410575093289995232 14790565 3 17907028278806233664 15196674 1 18410856572582733220 15442244 35 18410292501943502072 15536298 74 18342175583512831370 16945 1 18266458904608215110 17492 89 18410855503252875978 17804303 29 18410297994953479150 18186145 218 18202013117900074904 19591789 44 18410293605755930526 200 152 18059567027551992463 20510252 161 18342741866112967955 21267235 1 18410864247642240650 21501502 16 18409167726969950854 221490 88 18337116764641382250 2334 1 18410856572529972704 23402539 116 18270953553893064582 23463225 33 18408603639230004214 23558518 356 18260834851203270835 23559900 14 18271242695687247622 238 59 17250292174137346765 25 1 18263642857750377279 2748010 2 18411139112684972686 335352 9 18266458707055440244 34934 24 18265608788856998010 350125 39 18410579521807654273 4214541 1 18410573968013870912 5104073 3 18410855473239917962 7364860 26 18269837687024556984 77779 3 18410576193081145918 7832392 63 18410853222460912512 8809292 202 18334298677484304691 9709674 26 18338521953339375294 9981440 41 17542503186093026976 > 352.58 7.55 2.72 0.6 1.1 0.38 0 0.5 0 -0.66 0 0.03 -0.01 0 > 773.371 > 194.5 > 2 5 10 $$$$