60186329 -OEChem-04252403183D 65 69 0 1 0 0 0 0 0999 V2000 1.4687 -1.0471 4.4298 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.1543 -1.3513 1.6924 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2203 -4.4871 -1.0149 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8644 0.2025 0.6458 N 0 0 2 0 0 0 0 0 0 0 0 0 0.8861 -2.2286 -0.5143 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4261 0.4699 0.2681 N 0 0 0 0 0 0 0 0 0 0 0 0 1.8442 -0.9996 1.4889 C 0 0 1 0 0 0 0 0 0 0 0 0 0.5263 0.1865 0.0327 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5117 -0.8089 2.2541 C 0 0 2 0 0 0 0 0 0 0 0 0 -0.3072 0.1174 1.3284 C 0 0 2 0 0 0 0 0 0 0 0 0 1.7959 -2.2815 0.6388 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9762 0.3177 -0.2814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2976 -1.0133 -0.8731 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1551 1.7516 -0.7482 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7257 -0.1560 3.6205 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7208 -0.3455 1.1366 C 0 0 0 0 0 0 0 0 0 0 0 0 4.3583 1.9394 -1.6668 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4600 2.7210 0.3896 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6096 3.4435 -1.6406 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0422 3.9447 -0.3114 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4446 -0.9244 -1.9890 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7153 -3.3954 -1.2741 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8029 0.2283 -0.1018 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6676 -2.0828 -2.8095 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1386 -3.2676 -2.4894 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7642 0.8891 0.8919 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0785 0.6950 -1.5351 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7835 2.4121 0.7625 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0987 2.2184 -1.6606 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0706 2.8520 -0.6699 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7033 -1.0369 2.1673 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3196 1.1257 -0.4934 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0454 -1.7875 2.4186 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3616 1.1254 1.7674 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7941 -2.4971 0.2356 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5208 -3.1468 1.2546 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8972 0.0092 0.2318 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8829 -0.3447 -1.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2585 2.0926 -1.2832 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2774 0.7866 3.5388 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2352 0.0383 4.1082 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2366 1.4114 -1.2754 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1707 1.5728 -2.6807 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5721 2.9779 0.9760 H 0 0 0 0 0 0 0 0 0 0 0 0 4.2063 2.3008 1.0752 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0890 3.9313 -2.4728 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6754 3.6720 -1.7414 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8094 4.4268 0.3028 H 0 0 0 0 0 0 0 0 0 0 0 0 3.2578 4.6870 -0.4993 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8993 0.0096 -2.2987 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9822 1.3168 -0.0739 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.9626 -0.8564 -0.0592 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5892 -0.6178 5.2939 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2857 -1.9712 -3.6933 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.3020 -4.1490 -3.0980 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5020 0.6162 1.9211 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7779 0.5085 0.7124 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0534 0.3041 -1.8538 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3341 0.2825 -2.2249 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8193 2.8231 1.0854 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5446 2.8270 1.4331 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3866 2.4953 -2.6814 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0927 2.6230 -1.4990 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0971 2.5723 -0.9376 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0094 3.9438 -0.7400 H 0 0 0 0 0 0 0 0 0 0 0 0 1 15 1 0 0 0 0 1 53 1 0 0 0 0 2 16 2 0 0 0 0 3 22 2 0 0 0 0 4 7 1 0 0 0 0 4 8 1 0 0 0 0 4 12 1 0 0 0 0 5 11 1 0 0 0 0 5 13 1 0 0 0 0 5 22 1 0 0 0 0 6 16 1 0 0 0 0 6 23 1 0 0 0 0 6 51 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 31 1 0 0 0 0 8 10 1 0 0 0 0 8 13 1 0 0 0 0 8 32 1 0 0 0 0 9 10 1 0 0 0 0 9 15 1 0 0 0 0 9 33 1 0 0 0 0 10 16 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 14 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 13 21 2 0 0 0 0 14 17 1 0 0 0 0 14 18 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 17 19 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 20 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 20 1 0 0 0 0 19 46 1 0 0 0 0 19 47 1 0 0 0 0 20 48 1 0 0 0 0 20 49 1 0 0 0 0 21 24 1 0 0 0 0 21 50 1 0 0 0 0 22 25 1 0 0 0 0 23 26 1 0 0 0 0 23 27 1 0 0 0 0 23 52 1 0 0 0 0 24 25 2 0 0 0 0 24 54 1 0 0 0 0 25 55 1 0 0 0 0 26 28 1 0 0 0 0 26 56 1 0 0 0 0 26 57 1 0 0 0 0 27 29 1 0 0 0 0 27 58 1 0 0 0 0 27 59 1 0 0 0 0 28 30 1 0 0 0 0 28 60 1 0 0 0 0 28 61 1 0 0 0 0 29 30 1 0 0 0 0 29 62 1 0 0 0 0 29 63 1 0 0 0 0 30 64 1 0 0 0 0 30 65 1 0 0 0 0 M END > 60186329 > 1 > 1 13 15 24 20 8 14 25 9 18 7 10 5 3 6 23 22 12 21 16 11 4 17 2 19 > 24 1 -0.68 10 0.06 11 0.3 12 0.27 13 -0.03 15 0.28 16 0.57 2 -0.57 21 -0.15 22 0.62 23 0.3 24 -0.15 25 -0.14 3 -0.57 4 -0.81 5 -0.47 50 0.15 51 0.37 53 0.4 54 0.15 55 0.15 6 -0.73 7 0.27 8 0.41 > 9 > 10 1 1 acceptor 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 cation 1 6 donor 5 14 17 18 19 20 rings 6 23 26 27 28 29 30 rings 6 5 13 21 22 24 25 rings 8 4 5 7 8 9 10 11 13 rings > 30 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 03965ED900000001 > 62.8267 > 50.752 > 10369192 42 18053694574460815185 11578080 2 17682724736984766055 11582403 64 18188215402470663114 11725454 13 18189069718647297684 12788726 201 17838878679520723295 12969540 114 18200323241559016572 133893 2 17771371693516533903 14178342 30 16081382872761263001 14747281 78 17901423071385137428 14955137 171 18117540848569633578 15082195 135 18199446811292309365 15163728 17 18338816570842048733 15463212 79 18197206169022384652 15849732 13 18270110215953804594 15878777 1 14099571747007125394 17980427 23 17901910154909453312 17980427 26 17676755548777399410 18603816 31 14399338856778771836 21033648 29 16081079351865556245 21304303 282 17982989431369556646 21756936 100 17752486723065348828 21857420 4 17255958975114502396 21860390 5 18191298273855390660 22393880 68 16557881461275500621 23559900 14 18268145353608212611 25223398 141 17986646312465049623 27425 322 18189612745117689205 2838139 119 18336830887339563188 376196 1 18260556640370427032 394222 165 18261099781908039496 44802255 64 18051723184872495612 46194498 28 18195249919331419917 550186 7 17898592004920858179 57724786 102 18125731080573388157 5895379 119 17836359355032310153 5951187 136 17756413873604450125 7288768 16 17460030906284376448 > 584.83 8.77 4.74 3.23 5.99 0.86 2.78 -13.75 -2.84 -3.37 -3.28 -0.8 1.85 -1.2 > 1249.18 > 321.9 > 2 5 10 $$$$