53382821 -OEChem-04232406563D 49 51 0 1 0 0 0 0 0999 V2000 -1.7972 3.1557 -0.4361 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.5018 3.1861 1.4824 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.3975 -1.7548 1.6746 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7660 0.1658 -0.3981 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9195 -1.6190 -2.0842 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2464 -1.8666 -3.6270 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.0169 0.5949 -1.0672 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2233 1.5086 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1373 -0.4711 -1.7407 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1950 -0.0363 -0.3301 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1767 -0.6649 -1.4060 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0592 1.2524 0.1146 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0833 -0.0959 0.1075 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5008 0.2386 -0.7363 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9654 -0.8888 0.7499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8354 2.7062 0.4098 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0838 0.8678 -0.0203 C 0 0 0 0 0 0 0 0 0 0 0 0 3.3634 -1.3144 0.7260 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5771 -0.3386 -0.0624 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0416 -1.4659 1.4239 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7507 -1.2427 -2.7839 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3474 -1.1909 1.0177 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6443 -0.6055 1.0894 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3642 0.6128 0.4706 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6439 -1.5692 1.2169 C 0 0 0 0 0 0 0 0 0 0 0 0 7.0134 -0.8786 1.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4930 4.3305 -0.0063 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0909 -2.6163 2.7701 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4045 1.2105 -1.8930 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6330 1.8843 0.7856 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6956 0.9004 -1.5758 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.9559 -1.1163 1.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8856 1.8192 -0.5073 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5927 -2.0721 0.8428 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5025 -2.1869 -2.8101 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9138 -1.6899 -1.9132 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5920 -0.1207 -0.3834 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7919 -2.1183 2.2537 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1353 1.3713 0.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8489 -2.5208 1.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0881 -0.5532 2.6563 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2507 -1.9467 1.5616 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7740 -0.3528 1.0268 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0141 4.1374 0.9363 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7949 5.1661 0.1015 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2322 4.5860 -0.7701 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5297 -3.4984 2.4434 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5834 -2.0765 3.5767 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0427 -2.9752 3.1752 H 0 0 0 0 0 0 0 0 0 0 0 0 1 16 1 0 0 0 0 1 27 1 0 0 0 0 2 16 2 0 0 0 0 3 22 1 0 0 0 0 3 28 1 0 0 0 0 4 11 1 0 0 0 0 4 12 1 0 0 0 0 4 13 1 0 0 0 0 5 11 1 0 0 0 0 5 35 1 0 0 0 0 5 36 1 0 0 0 0 6 21 3 0 0 0 0 7 8 1 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 29 1 0 0 0 0 8 12 2 0 0 0 0 8 16 1 0 0 0 0 9 11 2 0 0 0 0 9 21 1 0 0 0 0 10 14 2 0 0 0 0 10 15 1 0 0 0 0 12 30 1 0 0 0 0 13 17 2 0 0 0 0 13 18 1 0 0 0 0 14 19 1 0 0 0 0 14 31 1 0 0 0 0 15 20 2 0 0 0 0 15 32 1 0 0 0 0 17 24 1 0 0 0 0 17 33 1 0 0 0 0 18 25 2 0 0 0 0 18 34 1 0 0 0 0 19 22 2 0 0 0 0 19 37 1 0 0 0 0 20 22 1 0 0 0 0 20 38 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 26 1 0 0 0 0 24 39 1 0 0 0 0 25 40 1 0 0 0 0 26 41 1 0 0 0 0 26 42 1 0 0 0 0 26 43 1 0 0 0 0 27 44 1 0 0 0 0 27 45 1 0 0 0 0 27 46 1 0 0 0 0 28 47 1 0 0 0 0 28 48 1 0 0 0 0 28 49 1 0 0 0 0 M END > 53382821 > 0.8 > 2 1 7 8 3 5 6 4 > 39 1 -0.43 10 -0.14 11 0.2 12 -0.05 13 0.1 14 -0.15 15 -0.15 16 0.71 17 -0.15 18 -0.15 19 -0.15 2 -0.57 20 -0.15 21 0.49 22 0.08 23 -0.14 24 -0.15 25 -0.15 26 0.14 27 0.28 28 0.28 3 -0.36 30 0.15 31 0.15 32 0.15 33 0.15 34 0.15 35 0.4 36 0.4 37 0.15 38 0.15 39 0.15 4 -0.3 40 0.15 5 -0.9 6 -0.56 7 0.42 8 -0.12 9 -0.07 > 5.4 > 9 1 2 acceptor 1 3 acceptor 1 4 cation 1 5 cation 1 5 donor 1 6 acceptor 6 10 14 15 19 20 22 rings 6 13 17 18 23 24 25 rings 6 4 7 8 9 11 12 rings > 28 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 032E8EA500000002 > 100.1281 > 45.695 > 10906281 52 18200040530154185221 11578080 2 16772399405306394649 11796584 16 17531238457342561627 12403814 3 17988631995735432964 12422481 6 18059030392652353241 12633257 1 18198638811552448715 12788726 201 18337404785042880368 12930653 34 18265051327813856146 13009979 54 16660657284179195951 13140716 1 17773017868924259612 13540713 4 17843693157723691604 13544653 18 17967820478257364059 13583140 156 18188754051773677444 13782708 43 17167853197457636722 13965767 371 17273999968367253535 14251751 18 17531533190989005139 14840074 17 18059297681230869460 15775530 1 17627249857031556445 19319366 153 17541676335662752637 20261772 1 17988635320583432486 20600515 1 18261406520294075461 21033648 29 16916524579096765851 21304303 282 17827344498341341605 21344244 78 17629791052453582499 22182313 1 17773604819149962044 23559900 14 17822284738470594700 2748010 2 17701548294400609276 2838139 119 12247684846245027682 3380486 145 17917993858983737277 376196 1 17192899797091779732 3886686 26 17613155170109571690 392239 28 18334580148266249322 463206 1 17823992331711012331 469060 322 17703211984284320141 484985 159 17170938263691847786 497634 4 17749107760518278372 5104073 3 18264753378318265704 56616090 13 13326858816010954947 633830 44 14548726327562493866 7226269 152 18263354812123056925 9981440 41 17485068718314464824 > 543.68 12.16 3.32 2.45 13.15 3.74 -2.13 -8.25 9.13 -4.26 1.84 -1.59 -1.9 1.1 > 1174.791 > 294.6 > 2 5 10 $$$$