42764126 -OEChem-04252411113D 45 47 0 0 0 0 0 0 0999 V2000 7.0769 -1.3693 -0.1418 S 0 0 0 0 0 0 0 0 0 0 0 0 -5.5319 -2.4185 -0.0575 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.3490 2.2717 0.2867 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4269 1.7523 -0.7867 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9254 -0.3511 0.1369 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4520 0.6269 0.0981 N 0 0 0 0 0 0 0 0 0 0 0 0 7.7474 1.1921 0.1081 N 0 0 0 0 0 0 0 0 0 0 0 0 3.2563 -0.4782 0.0315 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4688 -0.3941 0.1010 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2239 0.4193 -0.1499 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5384 -1.5592 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5802 0.6449 -0.4453 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1446 -1.5172 0.5780 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1865 0.6869 -0.4107 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6911 -0.5214 -0.0041 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7679 0.6826 -0.2935 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1137 1.4823 0.0039 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7004 -0.8915 -0.1706 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0666 -1.1392 -0.0374 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4800 1.2348 0.1369 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9564 -0.0762 0.1164 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3940 -1.7000 -0.1405 C 0 0 0 0 0 0 0 0 0 0 0 0 6.7239 0.3004 0.0377 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5671 -3.4573 -0.2179 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.7319 1.9457 0.4171 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5809 2.6332 0.2603 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0294 -2.4438 0.9404 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1188 1.4972 -0.8529 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5981 -2.3652 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7372 1.5899 -0.7988 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3481 -1.1664 0.5716 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7560 2.5089 0.0267 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9979 -1.6970 -0.3422 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0058 -0.3337 0.2149 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0381 -2.7151 -0.2501 H 0 0 0 0 0 0 0 0 0 0 0 0 8.7057 0.8576 0.0535 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0175 3.0460 -0.5823 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5620 3.1163 0.2888 H 0 0 0 0 0 0 0 0 0 0 0 0 7.0560 2.8631 1.1926 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1111 -4.4074 -0.1975 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8558 -3.4812 0.6148 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0692 -3.3978 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2771 2.8890 0.5271 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.9238 1.3590 1.3219 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1174 1.4576 -0.4844 H 0 0 0 0 0 0 0 0 0 0 0 0 1 22 1 0 0 0 0 1 23 1 0 0 0 0 2 19 1 0 0 0 0 2 24 1 0 0 0 0 3 20 1 0 0 0 0 3 25 1 0 0 0 0 4 16 2 0 0 0 0 5 9 1 0 0 0 0 5 16 1 0 0 0 0 5 31 1 0 0 0 0 6 15 1 0 0 0 0 6 23 2 0 0 0 0 7 23 1 0 0 0 0 7 26 1 0 0 0 0 7 36 1 0 0 0 0 8 11 2 0 0 0 0 8 12 1 0 0 0 0 8 15 1 0 0 0 0 9 13 2 0 0 0 0 9 14 1 0 0 0 0 10 16 1 0 0 0 0 10 17 2 0 0 0 0 10 18 1 0 0 0 0 11 13 1 0 0 0 0 11 27 1 0 0 0 0 12 14 2 0 0 0 0 12 28 1 0 0 0 0 13 29 1 0 0 0 0 14 30 1 0 0 0 0 15 22 2 0 0 0 0 17 20 1 0 0 0 0 17 32 1 0 0 0 0 18 19 2 0 0 0 0 18 33 1 0 0 0 0 19 21 1 0 0 0 0 20 21 2 0 0 0 0 21 34 1 0 0 0 0 22 35 1 0 0 0 0 24 40 1 0 0 0 0 24 41 1 0 0 0 0 24 42 1 0 0 0 0 25 43 1 0 0 0 0 25 44 1 0 0 0 0 25 45 1 0 0 0 0 26 37 1 0 0 0 0 26 38 1 0 0 0 0 26 39 1 0 0 0 0 M END > 42764126 > 0.8 > 5 1 6 18 15 14 16 3 7 17 12 2 11 13 8 4 10 9 > 36 1 -0.08 10 0.09 11 -0.15 12 -0.15 13 -0.15 14 -0.15 15 0.17 16 0.54 17 -0.15 18 -0.15 19 0.08 2 -0.36 20 0.08 21 -0.15 22 -0.11 23 0.46 24 0.28 25 0.28 26 0.37 27 0.15 28 0.15 29 0.15 3 -0.36 30 0.15 31 0.37 32 0.15 33 0.15 34 0.15 35 0.15 36 0.4 4 -0.57 5 -0.55 6 -0.57 7 -0.85 8 0.05 9 0.12 > 7 > 9 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 7 donor 3 6 7 23 cation 5 1 6 15 22 23 rings 6 10 17 18 19 20 21 rings 6 8 9 11 12 13 14 rings > 26 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 028C875E00000005 > 92.0321 > 45.671 > 10 15 17894351077647415280 10029044 110 14332548117333047786 10299344 5 18261395524560339446 10411042 1 18051412070828400663 10595046 47 18410009922975891954 11135926 11 18187355494184208527 11315181 36 17847062182248545689 11524674 6 17346875642101047991 12236239 1 18411699876758671974 12516196 113 18334857212628070500 12539765 74 18272379676662254406 12596602 18 18341895190852100890 12616971 3 17168155541638110655 13631057 29 18339357582725234787 14251732 16 18411981395033111238 14394314 77 18334013874214056881 14461889 52 18337949104282721018 14849402 71 18337393867621707340 14856354 85 16415480492972511183 14933364 13 18412826876393355184 1577012 14 18408601461760907822 16989713 51 17416677149953327703 17093844 174 18334012796630530689 18608769 82 18410851084094940824 18681886 176 18410851101016080962 19315958 150 18199756856364552855 19489759 90 8502651515561299015 21130935 74 18409729556502073306 21236236 1 18410012156501648379 21267235 1 18334299790608853899 21521721 280 18410575089696544384 220451 1 18040996206896345922 22224240 67 17967251983606613224 23522609 53 17970938633289577972 23559900 14 18342730841354412513 24771293 8 18114743841386864916 249057 3 18335703824102738117 335352 9 18410290295100731413 34797466 226 18131072593922897356 350125 39 18409728456642064684 397830 11 17559942389491267098 4073 2 18334017206823998338 4325135 7 18260549995823476222 4340502 62 15864072053548101754 4463277 17 18410855443212166652 4625314 4 18412827971873721094 5265222 85 17987796444614436302 5758199 1 18113901554848759922 58260988 114 16661509423461481603 59682541 35 17967822647690979201 67856867 119 18262241126427958253 68570916 9 18337107977465069580 9831232 110 18129107732591162374 9996256 80 18409164420346559174 > 506.37 24.03 2.72 0.68 11.59 0.79 0 -7.76 -1.61 -2.28 -0.05 0.02 -0.01 -0.3 > 1080.983 > 284.5 > 2 5 10 $$$$