68837098 -OEChem-05032419003D 51 53 0 0 0 0 0 0 0999 V2000 0.3704 3.7811 1.2539 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.4696 -2.9346 -0.0139 O 0 0 0 0 0 0 0 0 0 0 0 0 4.6736 -2.3890 0.0363 O 0 0 0 0 0 0 0 0 0 0 0 0 0.9627 0.9350 0.1931 N 0 0 0 0 0 0 0 0 0 0 0 0 2.1227 -0.9803 0.0998 N 0 0 0 0 0 0 0 0 0 0 0 0 4.3470 -0.0581 0.1568 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.7854 3.8073 -0.7710 N 0 0 0 0 0 0 0 0 0 0 0 0 6.4947 -0.9675 0.1188 N 0 0 0 0 0 0 0 0 0 0 0 0 0.9145 -0.4554 0.1210 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1783 1.7397 0.2297 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4930 -0.3100 0.1163 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3723 -1.0678 0.0845 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3884 1.1514 0.1936 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2939 1.2749 0.2162 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7996 -0.9981 0.0834 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9800 0.0855 0.1582 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1602 3.2043 0.3058 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9032 -0.3723 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9296 -2.2745 0.6309 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.8981 5.2404 -0.9233 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1365 -1.0227 -0.5289 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1629 -2.9250 0.5984 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.2664 -2.2991 0.0184 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1247 -1.2477 0.0982 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0270 5.8003 -0.0827 C 0 0 0 0 0 0 0 0 0 0 0 0 7.5102 -1.9940 0.0697 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7321 -2.4874 -1.3451 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.5559 -2.2369 -0.6219 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3815 -2.1486 -0.0033 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.2990 1.7386 0.2555 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6266 2.3028 0.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8339 0.6116 -0.9524 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1092 -2.7886 1.1239 H 0 0 0 0 0 0 0 0 0 0 0 0 4.8679 0.8141 0.2044 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1830 3.2316 -1.5080 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0517 5.7007 -0.6316 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0727 5.4468 -1.9837 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.9508 -0.4817 -0.9987 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2606 -3.9162 1.0328 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9829 5.3409 -0.3558 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8611 5.6124 0.9831 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1119 6.8814 -0.2290 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7921 0.0024 0.1601 H 0 0 0 0 0 0 0 0 0 0 0 0 8.4323 -1.5636 0.4724 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2051 -2.8245 0.7149 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5212 -3.2453 -1.3653 H 0 0 0 0 0 0 0 0 0 0 0 0 8.0298 -1.6649 -2.0041 H 0 0 0 0 0 0 0 0 0 0 0 0 6.8219 -2.9323 -1.7601 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4340 -2.8880 -0.5585 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3707 -2.0528 -1.6856 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.7992 -1.3182 -0.0775 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 2 0 0 0 0 2 23 1 0 0 0 0 2 28 1 0 0 0 0 3 24 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 14 1 0 0 0 0 5 9 2 0 0 0 0 5 16 1 0 0 0 0 6 16 1 0 0 0 0 6 24 1 0 0 0 0 6 34 1 0 0 0 0 7 17 1 0 0 0 0 7 20 1 0 0 0 0 7 35 1 0 0 0 0 8 24 1 0 0 0 0 8 26 1 0 0 0 0 8 43 1 0 0 0 0 9 12 1 0 0 0 0 10 13 2 0 0 0 0 10 17 1 0 0 0 0 11 12 2 0 0 0 0 11 13 1 0 0 0 0 11 15 1 0 0 0 0 12 29 1 0 0 0 0 13 30 1 0 0 0 0 14 16 2 0 0 0 0 14 31 1 0 0 0 0 15 18 2 0 0 0 0 15 19 1 0 0 0 0 18 21 1 0 0 0 0 18 32 1 0 0 0 0 19 22 2 0 0 0 0 19 33 1 0 0 0 0 20 25 1 0 0 0 0 20 36 1 0 0 0 0 20 37 1 0 0 0 0 21 23 2 0 0 0 0 21 38 1 0 0 0 0 22 23 1 0 0 0 0 22 39 1 0 0 0 0 25 40 1 0 0 0 0 25 41 1 0 0 0 0 25 42 1 0 0 0 0 26 27 1 0 0 0 0 26 44 1 0 0 0 0 26 45 1 0 0 0 0 27 46 1 0 0 0 0 27 47 1 0 0 0 0 27 48 1 0 0 0 0 28 49 1 0 0 0 0 28 50 1 0 0 0 0 28 51 1 0 0 0 0 M END > 68837098 > 1 > 1 6 22 19 27 3 7 24 15 21 2 12 23 5 16 20 13 26 4 25 14 11 18 17 8 9 10 > 36 1 -0.57 10 -0.02 11 -0.03 12 -0.11 13 -0.15 14 -0.3 15 0.03 16 0.29 17 0.62 18 -0.15 19 -0.15 2 -0.36 20 0.3 21 -0.15 22 -0.15 23 0.08 24 0.69 26 0.3 28 0.28 29 0.15 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 34 0.37 35 0.37 38 0.15 39 0.15 4 0.33 43 0.37 5 -0.57 6 -0.49 7 -0.73 8 -0.73 9 0.14 > 9 > 10 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 6 donor 1 7 donor 1 8 donor 3 4 5 9 cation 5 4 5 9 14 16 rings 6 15 18 19 21 22 23 rings 6 4 9 10 11 12 13 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 6 > 041A5EEA00000001 > 71.047 > 50.903 > 10050765 1 18410292476891915552 10411042 1 18410574015406249729 10622 236 17198523120758752583 11056379 131 18265618689225873262 11297750 10 18343009000453139352 12166972 35 17967534605434732630 12342043 65 18060700564295932698 12516196 113 18410569621491598026 12645989 146 18340483478316082983 12758862 56 18334291015948711323 12760667 363 18412266125089091426 12788726 201 18188765042146530370 13248334 5 17978510063584569817 13540713 4 18129365044092057664 13590594 115 18408612478769156769 13617811 41 18191026897407797540 13631057 29 18409449146993457746 138480 1 15383868759209867521 13955234 65 17761780963452772129 14068700 675 18260550017883810460 14347332 77 18409452449754424758 14508225 48 18409161112778967732 14866123 147 18267585711264996961 15042514 8 18411983524735659384 15131766 46 15838983508731447384 15198563 99 18337107869569226461 15927050 60 17904765470743026947 16087824 20 18265051328932772725 17492 89 17978790443830053147 1813 80 18200327613903743925 18681886 176 18338790234182055227 19427546 20 18264213504897265804 20771845 65 18130509746790417025 21033650 10 17022894610727201749 21049683 271 18269558398434457824 21130935 74 18056479680659362547 21133410 127 17246940137612037949 21267235 1 18411140255204945219 21304303 172 18272093773405534065 21365058 113 18261110837554850877 21703447 108 18410844483120493544 21716022 299 18043265715108418556 23559900 14 18119804966392007611 24771750 20 17250061688543291244 255183 313 18051993428167530609 283562 15 18261391092428481450 3004659 81 18040713693054624602 3103668 31 18261950744390806325 335352 9 18410007720401207959 3421961 26 18268708496787657025 3627633 1 18410575046162198589 437815 12 18410572911795145359 4409770 3 18191584151675226405 5969126 39 18341324518320641092 636775 8 18341342119983792062 6698420 124 17410218305261648216 6700243 42 17912678776867607284 77188 2 18337954605213121773 > 533.71 16.91 6.39 0.83 17.11 13.4 -0.08 -27.49 -3.96 -5.29 -0.73 0.2 0.12 1.06 > 1140.689 > 296.7 > 2 5 10 $$$$