10428639 -OEChem-05092408303D 50 53 0 1 0 0 0 0 0999 V2000 3.1335 -3.3814 0.2126 Cl 0 0 0 0 0 0 0 0 0 0 0 0 -3.3809 0.2456 1.9551 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.5304 0.0953 -0.7046 O 0 0 0 0 0 0 0 0 0 0 0 0 5.8929 0.9795 1.2234 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.2725 0.2735 -0.2323 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.3250 -0.8776 0.2011 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0279 -0.8229 -0.5211 C 0 0 1 0 0 0 0 0 0 0 0 0 0.7235 0.5238 -0.1380 C 0 0 2 0 0 0 0 0 0 0 0 0 -3.5335 -0.1124 0.5847 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.5887 1.6066 0.1202 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1967 -2.1225 0.0542 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1830 1.7255 -0.5056 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6081 -1.6510 0.4585 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1955 0.5643 -0.6778 C 0 0 1 0 0 0 0 0 0 0 0 0 -2.6051 0.2619 -1.7526 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9195 -2.0053 -0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7957 0.5740 0.1580 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9426 -0.6161 -0.0153 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2412 -1.9059 -0.0183 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2672 0.4195 -2.2168 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8591 1.8959 -0.3648 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1211 1.8759 0.8384 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1282 -0.4569 0.6009 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0314 2.0450 0.2576 C 0 0 0 0 0 0 0 0 0 0 0 0 4.7784 0.8657 0.7241 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1137 -0.7786 1.2787 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1535 -0.8483 -1.6013 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7997 0.5511 0.9630 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4589 1.7136 1.2026 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1987 2.4543 -0.2107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8559 -2.9400 0.6979 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1978 -2.4935 -0.9769 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2610 1.8283 -1.5926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2543 2.6590 -0.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3254 -1.9944 -0.2945 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8924 -2.1083 1.4135 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2533 1.1076 -2.0107 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7183 0.3532 -2.3843 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1224 -0.6502 -2.0658 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4560 -2.9884 -0.2818 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7067 1.2141 -2.7224 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3045 0.4796 -2.5715 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8737 -0.5366 -2.5759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1532 1.1838 2.0405 H 0 0 0 0 0 0 0 0 0 0 0 0 2.3763 2.8003 -0.7273 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6557 -1.2715 1.0857 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4173 1.7039 1.8761 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2826 2.5716 0.7817 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9667 2.3409 0.3210 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4682 3.0244 0.4136 H 0 0 0 0 0 0 0 0 0 0 0 0 1 19 1 0 0 0 0 2 9 1 0 0 0 0 2 44 1 0 0 0 0 3 17 2 0 0 0 0 4 25 2 0 0 0 0 5 6 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 5 15 1 0 0 0 0 6 7 1 0 0 0 0 6 11 1 0 0 0 0 6 26 1 0 0 0 0 7 8 1 0 0 0 0 7 16 1 0 0 0 0 7 27 1 0 0 0 0 8 12 1 0 0 0 0 8 14 1 0 0 0 0 8 28 1 0 0 0 0 9 13 1 0 0 0 0 9 17 1 0 0 0 0 10 12 1 0 0 0 0 10 29 1 0 0 0 0 10 30 1 0 0 0 0 11 13 1 0 0 0 0 11 31 1 0 0 0 0 11 32 1 0 0 0 0 12 33 1 0 0 0 0 12 34 1 0 0 0 0 13 35 1 0 0 0 0 13 36 1 0 0 0 0 14 18 1 0 0 0 0 14 20 1 0 0 0 0 14 21 1 0 0 0 0 15 37 1 0 0 0 0 15 38 1 0 0 0 0 15 39 1 0 0 0 0 16 19 2 0 0 0 0 16 40 1 0 0 0 0 17 22 1 0 0 0 0 18 19 1 0 0 0 0 18 23 2 0 0 0 0 20 41 1 0 0 0 0 20 42 1 0 0 0 0 20 43 1 0 0 0 0 21 24 2 0 0 0 0 21 45 1 0 0 0 0 22 47 1 0 0 0 0 22 48 1 0 0 0 0 22 49 1 0 0 0 0 23 25 1 0 0 0 0 23 46 1 0 0 0 0 24 25 1 0 0 0 0 24 50 1 0 0 0 0 M END > 10428639 > 0.6 > 1 2 > 21 1 -0.14 14 0.28 16 -0.29 17 0.45 18 -0.14 19 0.14 2 -0.68 21 -0.29 22 0.06 23 -0.14 24 -0.14 25 0.54 3 -0.57 4 -0.57 40 0.15 44 0.4 45 0.15 46 0.15 50 0.15 7 0.14 9 0.34 > 2 > 8 1 2 acceptor 1 2 donor 1 3 acceptor 1 4 acceptor 5 5 6 9 11 13 rings 6 14 18 21 23 24 25 rings 6 5 6 7 8 10 12 rings 6 7 8 14 16 18 19 rings > 25 > 6 > 0 > 0 > 0 > 0 > 1 > 2 > 009F20DF00000001 > 86.1727 > 40.695 > 10906281 52 18041575710212622112 11089746 13 17846211180906111168 11132069 177 18335425685566335167 12107183 9 17766002692654886337 12236239 1 17775281651686099159 12403814 3 17676486177060434493 12422481 6 18187356606569617024 12553582 1 18263664955473354757 12633257 1 17095524040884378578 12788726 201 17203334351427926601 13073987 5 18341054034724410009 13140716 1 18194401314934034176 13224815 77 18408890658629783398 13533116 47 18339080380586543979 13583140 156 18059854017082016987 13675066 3 17967256394669907755 14178342 30 18336833116226622875 14223421 5 18336542716703243798 14341114 176 18409450267726246656 14739800 52 17560790018645856754 14790565 3 18047763877639637420 15163728 17 15481569481642996153 15196674 1 18410013272892023187 15375358 24 18411141346395001085 15788980 27 17095518526125505261 15840311 113 18125732189049581337 16945 1 18409735040710404446 17349148 13 17894630391922818340 17980427 23 17968657254299122252 1813 80 16805610239426745094 19784866 9 18412543228110309176 200 152 18272644680207223791 20157964 124 18411415082188914615 20511986 3 18200578238378332297 20715895 44 18265612070713529305 20775438 99 10812198908056000849 20871999 31 10087653610440624416 21033648 29 17531243895145399669 21421861 104 18114455652980248530 21452121 103 18411417280800693978 21756936 100 17912077563298854284 21859007 373 17315339346524303229 22182313 1 17822844260881436582 23402539 116 18272080655979176596 23559900 14 18339081484556955186 26918003 58 17749387087336334953 2838139 119 15840410679525508080 296302 2 17704354381044261503 335352 9 18410014295305360102 34797466 226 15697721522748095553 34934 24 18412822495305264703 350125 39 18337677404239742102 3545911 37 18408323276438976142 3633792 109 18338506440587045221 3680242 22 18335420128015804736 392239 28 18129663131316122824 4340502 62 18412268350166565011 474 4 18341331184204985672 5104073 3 18336554828658952659 59755656 215 18409733933220940718 633830 44 18201159961765940164 7064713 232 18412259579811743752 7364860 26 18340207397686076134 9709674 26 18336268959456119039 > 498.75 10.95 2.63 1.25 2.5 1.45 -0.33 -3.33 3.34 -1.8 0.24 0.06 -0.28 -0.03 > 1077.205 > 275.3 > 2 5 10 $$$$