70529077 -OEChem-05052421103D 60 63 0 1 0 0 0 0 0999 V2000 -1.1950 -0.2115 1.3254 F 0 0 0 0 0 0 0 0 0 0 0 0 3.1541 0.2430 1.9565 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.0243 -2.2596 -1.3866 O 0 0 0 0 0 0 0 0 0 0 0 0 5.4449 0.1954 -0.3255 O 0 0 0 0 0 0 0 0 0 0 0 0 4.7657 -2.6475 -0.4765 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.0212 -0.4671 1.6723 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9763 -0.1870 -0.1843 C 0 0 1 0 0 0 0 0 0 0 0 0 1.0130 1.0005 0.0316 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3606 0.8020 -0.6292 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0399 -0.4723 -0.0271 C 0 0 1 0 0 0 0 0 0 0 0 0 3.2343 0.3742 0.5424 C 0 0 1 0 0 0 0 0 0 0 0 0 1.8476 2.2212 -0.3559 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3238 -1.4303 0.4542 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2937 1.8605 0.0768 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.0994 -1.7144 -0.0787 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.5011 -0.6840 -0.5877 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2384 2.0503 -0.4259 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3007 -0.4512 -1.6811 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6578 1.8679 -0.9814 C 0 0 1 0 0 0 0 0 0 0 0 0 -3.2840 0.6250 -0.3539 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5017 -0.3625 0.2331 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8416 2.8373 1.1132 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.5558 -1.0188 -2.0971 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1566 -1.8627 0.1190 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.4358 3.1808 -0.8152 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.4125 0.6698 0.3762 C 0 0 0 0 0 0 0 0 0 0 0 0 4.5486 -1.8184 0.6454 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2767 -1.8087 0.8440 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9870 -0.5320 1.0161 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8256 1.1008 1.1135 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2282 0.6725 -1.7079 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8103 2.3931 -1.4382 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4798 3.1297 0.1327 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2330 -1.3134 1.5392 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9229 -2.3228 0.2581 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9172 1.9652 -0.8208 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5162 -2.4967 0.5663 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7691 2.9075 -0.9248 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2878 2.2993 0.6431 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9051 0.3431 -2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4082 -0.5376 -2.3037 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8597 -1.3842 -1.8028 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5887 1.7001 -2.0636 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2102 2.8714 2.0071 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8861 3.8503 0.6991 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8540 2.5540 1.4181 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9089 -0.3735 -2.6983 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5755 -0.9066 -2.4888 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2632 -2.0535 -2.3069 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6894 -2.8388 0.0062 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9740 -0.6707 2.2197 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5212 -3.0631 -1.3441 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9264 3.9970 -1.3398 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4420 3.1003 -1.2406 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5244 3.4706 0.2377 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9585 1.5897 0.5500 H 0 0 0 0 0 0 0 0 0 0 0 0 3.6836 -2.1775 1.1915 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3971 -1.9342 1.3299 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6918 -2.6946 1.3100 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6356 -2.4197 -0.8466 H 0 0 0 0 0 0 0 0 0 0 0 0 1 10 1 0 0 0 0 2 11 1 0 0 0 0 2 51 1 0 0 0 0 3 15 1 0 0 0 0 3 52 1 0 0 0 0 4 21 2 0 0 0 0 5 27 1 0 0 0 0 5 60 1 0 0 0 0 6 29 2 0 0 0 0 7 8 1 0 0 0 0 7 11 1 0 0 0 0 7 13 1 0 0 0 0 7 18 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 8 30 1 0 0 0 0 9 10 1 0 0 0 0 9 17 1 0 0 0 0 9 31 1 0 0 0 0 10 15 1 0 0 0 0 10 16 1 0 0 0 0 11 14 1 0 0 0 0 11 21 1 0 0 0 0 12 14 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 15 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 22 1 0 0 0 0 14 36 1 0 0 0 0 15 37 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 16 24 1 0 0 0 0 17 19 1 0 0 0 0 17 38 1 0 0 0 0 17 39 1 0 0 0 0 18 40 1 0 0 0 0 18 41 1 0 0 0 0 18 42 1 0 0 0 0 19 20 1 0 0 0 0 19 25 1 0 0 0 0 19 43 1 0 0 0 0 20 26 2 0 0 0 0 21 27 1 0 0 0 0 22 44 1 0 0 0 0 22 45 1 0 0 0 0 22 46 1 0 0 0 0 23 47 1 0 0 0 0 23 48 1 0 0 0 0 23 49 1 0 0 0 0 24 28 2 0 0 0 0 24 50 1 0 0 0 0 25 53 1 0 0 0 0 25 54 1 0 0 0 0 25 55 1 0 0 0 0 26 29 1 0 0 0 0 26 56 1 0 0 0 0 27 57 1 0 0 0 0 27 58 1 0 0 0 0 28 29 1 0 0 0 0 28 59 1 0 0 0 0 M END > 70529077 > 0.8 > 2 1 > 24 1 -0.34 10 0.34 11 0.34 15 0.28 16 0.28 19 0.14 2 -0.68 20 -0.28 21 0.45 24 -0.29 26 -0.14 27 0.34 28 -0.14 29 0.54 3 -0.68 4 -0.57 5 -0.68 50 0.15 51 0.4 52 0.4 56 0.15 59 0.15 6 -0.57 60 0.4 > 3.4 > 12 1 2 acceptor 1 2 donor 1 3 acceptor 1 3 donor 1 4 acceptor 1 5 acceptor 1 5 donor 1 6 acceptor 5 7 8 11 12 14 rings 6 16 20 24 26 28 29 rings 6 7 8 9 10 13 15 rings 6 9 10 16 17 19 20 rings > 29 > 7 > 2 > 0 > 0 > 0 > 1 > 9 > 0434303500000002 > 104.7742 > 60.997 > 10646746 165 18409442575097330772 1100329 8 16466706361674559204 11405975 8 18201998841333883098 12236239 1 17846222197402059019 12403259 226 18408317791686949156 12403259 415 18342171180997845008 12403814 3 18341890831718719141 12422481 6 18411708660314939177 12633257 1 17489588991046680121 13140716 1 18411135796955012921 13224815 77 18337382837670151557 13583140 156 18337099082091992367 13675066 3 18412820291749483096 14223421 5 18408035208523799365 14341114 176 18335144180366520010 14866123 147 16903279595872608538 15196674 1 18408882970707057677 15209289 33 18040435494799987099 15788980 27 18334852814132971527 16945 1 18334569136254607231 17349148 13 17346876728526689210 17492 89 18336540599021155410 17844677 252 18334299747083940608 1813 80 16950281849369378949 18608769 82 18261400013286480234 19591789 44 18408601448633399814 20261772 1 18412825819578127831 20739085 24 18336275625160973037 21033648 29 18058711547022821048 21267235 1 18334021583326483682 21279426 13 18192993712733576262 21792934 111 18333455331688086649 221490 88 18409165511305000224 22182313 1 18199756838514816695 23559900 14 18334010584094788212 312423 11 17822021912215392781 335352 9 18193831553099126436 350125 39 18410016532851484544 4340502 62 15984834748305343327 460360 51 18053680087314014550 5104073 3 18336257964424322544 59755656 215 18187643540644978767 9709674 26 18409161130090120828 > 560.19 10.94 2.92 1.39 0.04 1.15 -0.11 -1.61 3.45 0.51 -0.28 -0.54 -0.22 1.24 > 1213.663 > 308.3 > 2 5 10 $$$$