57050 -OEChem-05142408303D 48 51 0 1 0 0 0 0 0999 V2000 4.8644 -1.0742 1.1669 O 0 0 0 0 0 0 0 0 0 0 0 0 -4.8767 0.6281 1.8035 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7290 0.8190 -0.5162 C 0 0 1 0 0 0 0 0 0 0 0 0 2.0676 0.7623 0.2245 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.2100 -0.3193 0.0390 C 0 0 1 0 0 0 0 0 0 0 0 0 2.7825 -0.5843 0.0075 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.6283 -0.3099 -0.6749 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5128 -1.6925 0.0783 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9349 -1.6619 0.6681 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0766 2.2036 -0.3738 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1414 1.8055 -0.0688 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0992 -0.2497 0.6847 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1557 1.1214 -0.4357 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3698 1.2444 0.6615 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3200 2.2530 -0.9833 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1158 -0.9468 -1.4508 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6140 -1.3621 -0.1079 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5187 -0.5578 -2.2012 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2159 1.4123 0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6498 -1.0410 0.6856 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5265 -2.8054 -0.5549 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9782 0.3553 1.0149 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9105 0.6530 -1.5833 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8380 0.8706 1.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3943 -0.0733 1.0985 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5563 -2.1224 -0.9275 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0609 -2.3836 0.7044 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8727 -1.4849 1.7500 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4016 -2.6480 0.5541 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6989 2.9653 -0.8580 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0167 2.4754 0.6887 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8800 2.7980 0.3112 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3311 1.8992 -1.1436 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4173 1.6107 1.6910 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2941 1.4681 0.1248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2685 2.1997 -2.0756 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7669 3.2291 -0.7566 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7640 -0.2039 -1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6578 -1.8995 -1.4895 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2256 -1.0548 -2.0761 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8889 0.1706 -2.7182 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0888 -1.5393 -2.4275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5064 -0.5133 -2.6778 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5202 2.4356 0.5264 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3370 -1.7931 1.0608 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9233 -2.9060 -1.5710 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1143 -3.4698 0.0891 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5109 -3.1968 -0.5562 H 0 0 0 0 0 0 0 0 0 0 0 0 1 12 2 0 0 0 0 2 22 2 0 0 0 0 3 4 1 0 0 0 0 3 5 1 0 0 0 0 3 10 1 0 0 0 0 3 23 1 0 0 0 0 4 6 1 0 0 0 0 4 11 1 0 0 0 0 4 24 1 0 0 0 0 5 7 1 0 0 0 0 5 8 1 0 0 0 0 5 25 1 0 0 0 0 6 9 1 0 0 0 0 6 12 1 0 0 0 0 6 16 1 0 0 0 0 7 13 1 0 0 0 0 7 17 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 26 1 0 0 0 0 8 27 1 0 0 0 0 9 28 1 0 0 0 0 9 29 1 0 0 0 0 10 15 1 0 0 0 0 10 30 1 0 0 0 0 10 31 1 0 0 0 0 11 14 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 19 2 0 0 0 0 14 34 1 0 0 0 0 14 35 1 0 0 0 0 15 36 1 0 0 0 0 15 37 1 0 0 0 0 16 38 1 0 0 0 0 16 39 1 0 0 0 0 16 40 1 0 0 0 0 17 20 2 0 0 0 0 17 21 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 18 43 1 0 0 0 0 19 22 1 0 0 0 0 19 44 1 0 0 0 0 20 22 1 0 0 0 0 20 45 1 0 0 0 0 21 46 1 0 0 0 0 21 47 1 0 0 0 0 21 48 1 0 0 0 0 M END > 57050 > 0.6 > 1 > 15 1 -0.57 12 0.45 13 -0.28 14 0.06 15 0.14 17 -0.28 19 -0.14 2 -0.57 20 -0.14 21 0.14 22 0.54 44 0.15 45 0.15 6 0.06 7 0.28 > 1.2 > 6 1 1 acceptor 1 2 acceptor 5 4 6 11 12 14 rings 6 3 4 5 6 8 9 rings 6 3 5 7 10 13 15 rings 6 7 13 17 19 20 22 rings > 22 > 5 > 0 > 0 > 0 > 0 > 1 > 16 > 0000DEDA00000001 > 70.441 > 30.555 > 10675989 125 16606287202954307404 11132069 177 18410012139168220205 11552529 35 17845651581164434703 11578080 2 17557107844494414065 12011746 2 18337114471603372661 12251169 10 18411986862389361529 12403814 3 18408600353664659233 12553582 1 18260837002839325037 12596599 1 18272103711274177882 12633257 1 18413670205621465266 12714826 92 17022894653782259333 13140716 1 18409449227716491480 13224815 77 18410568509358312220 13583140 156 16443883051740462024 13675066 3 17917711305584905410 14178342 30 18340483481877430571 14223421 5 18263079924902848756 14341114 328 18337391651296399320 14790565 3 17901962059922307708 15163728 17 15122691102497797513 15196674 1 18408317804840512584 15209289 33 18186519916738513370 15209294 21 18202285822632766681 15309172 13 18335419058516381851 15375462 189 18040714749125618506 16945 1 18265327322317091980 1813 80 17313394443271354909 18186145 218 18410853261637721350 19050596 39 18408885148360822530 19141452 34 18341896307512189375 19862831 5 9727636102678490276 200 152 18267568269234015919 20261772 1 18408890637149594400 20739085 24 18260558843794157724 21069387 34 11097851882616530448 21267235 1 18408047316031669867 21304303 282 14710811881552283495 21637258 2 15575006117289429889 22182313 1 18192152586158849789 23184049 59 18411709772479340537 23227448 37 18413387652950776663 2334 1 18337104691356301588 23402539 116 18338221769811761750 23493267 7 13829855767908390526 23503953 91 18272369775939561000 23559900 14 18043530504226405838 2748010 2 17975694987541613941 2838139 119 15050616959972113921 296302 2 15769773554813456858 34934 24 18334287652677561609 5104073 3 18341886437814331698 7064713 232 18273217495310062617 9709674 26 18341322293659593534 > 441.01 8.55 2.41 1.33 2.49 0.09 0.3 0.14 -3.85 -0.62 0.31 -0.59 0.11 -0.38 > 955.34 > 240.3 > 2 5 10 $$$$