7428255 -OEChem-04182403133D 49 52 0 1 0 0 0 0 0999 V2000 3.7550 2.3228 -0.9418 O 0 0 0 0 0 0 0 0 0 0 0 0 1.2783 -1.2037 1.4950 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3316 1.2124 2.1675 O 0 0 0 0 0 0 0 0 0 0 0 0 1.8001 0.5456 0.0174 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.5019 0.8528 0.1350 N 0 0 0 0 0 0 0 0 0 0 0 0 4.1567 1.1663 -0.1957 C 0 0 1 0 0 0 0 0 0 0 0 0 2.4703 2.8416 -0.5725 C 0 0 1 0 0 0 0 0 0 0 0 0 3.1229 0.0519 -0.3493 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3921 1.7614 -0.6883 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5151 0.7259 -0.7246 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5020 3.5023 0.8044 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0160 -0.1573 0.9173 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4364 0.0375 0.3894 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 0.4303 1.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6077 -1.1585 -0.2485 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3806 0.1578 -0.6901 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8433 -1.0874 -0.9368 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6737 -2.2478 -0.1935 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7424 2.1532 0.5798 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5757 0.8248 -1.0875 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8700 2.7772 0.2026 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.8102 2.0803 -0.6599 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3474 -2.3404 -1.1393 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7877 -3.2137 0.8064 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2544 -3.3987 -1.0851 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1194 -4.2720 0.8605 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1405 -4.3646 -0.0852 C 0 0 0 0 0 0 0 0 0 0 0 0 4.2700 1.4414 0.8590 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2417 3.6277 -1.3019 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0547 -0.2730 -1.3947 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3946 -0.8180 0.2576 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4303 2.1450 -0.3427 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2731 1.4722 -1.7398 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4630 0.4888 -1.7930 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2458 1.5351 -0.6181 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8857 -0.1521 -0.1871 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3314 4.2147 0.8664 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5664 4.0362 0.9992 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6438 2.7747 1.6094 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2953 -1.8582 -1.5472 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0147 2.6444 1.2111 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.2860 0.3167 -1.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0977 3.7880 0.5182 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7130 2.6061 -0.9509 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4489 -1.5984 -1.9278 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5772 -3.1562 1.5520 H 0 0 0 0 0 0 0 0 0 0 0 0 2.0498 -3.4699 -1.8211 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0311 -5.0236 1.6394 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8472 -5.1881 -0.0427 H 0 0 0 0 0 0 0 0 0 0 0 0 1 6 1 0 0 0 0 1 7 1 0 0 0 0 2 12 2 0 0 0 0 3 14 2 0 0 0 0 4 8 1 0 0 0 0 4 9 1 0 0 0 0 4 12 1 0 0 0 0 5 13 1 0 0 0 0 5 16 1 0 0 0 0 5 19 1 0 0 0 0 6 8 1 0 0 0 0 6 10 1 0 0 0 0 6 28 1 0 0 0 0 7 9 1 0 0 0 0 7 11 1 0 0 0 0 7 29 1 0 0 0 0 8 30 1 0 0 0 0 8 31 1 0 0 0 0 9 32 1 0 0 0 0 9 33 1 0 0 0 0 10 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 37 1 0 0 0 0 11 38 1 0 0 0 0 11 39 1 0 0 0 0 12 14 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 15 17 1 0 0 0 0 15 18 1 0 0 0 0 16 17 2 0 0 0 0 16 20 1 0 0 0 0 17 40 1 0 0 0 0 18 23 2 0 0 0 0 18 24 1 0 0 0 0 19 21 2 0 0 0 0 19 41 1 0 0 0 0 20 22 2 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 43 1 0 0 0 0 22 44 1 0 0 0 0 23 25 1 0 0 0 0 23 45 1 0 0 0 0 24 26 2 0 0 0 0 24 46 1 0 0 0 0 25 27 2 0 0 0 0 25 47 1 0 0 0 0 26 27 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 M END > 7428255 > 0.8 > 1 18 2 29 33 24 12 37 42 36 20 11 23 39 9 10 31 19 38 3 28 13 27 8 30 34 22 14 5 4 16 35 26 32 6 15 41 7 25 17 40 43 21 44 > 35 1 -0.56 12 0.63 13 -0.24 14 0.65 15 -0.05 16 -0.2 17 -0.15 18 0.05 19 -0.18 2 -0.57 20 -0.11 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 4 -0.66 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 0.33 6 0.28 7 0.28 8 0.3 9 0.3 > 5.2 > 8 1 1 acceptor 1 2 acceptor 1 3 acceptor 1 5 cation 5 5 13 15 16 17 rings 6 1 4 6 7 8 9 rings 6 18 23 24 25 26 27 rings 6 5 16 19 20 21 22 rings > 27 > 2 > 0 > 0 > 0 > 0 > 1 > 1 > 0071589F00000001 > 71.2873 > 40.7 > 11370993 70 18340766035017461836 11578080 2 16594833787388630131 12054548 360 17187005839256340114 12156800 1 15695704954214354942 12173636 292 18266452299069755661 12293681 160 17988925565514330928 12788726 201 17539123269867953330 133893 2 17983311330288554211 13540713 5 17913762826871559669 13690498 29 17690309392222275668 138480 1 17833268619002878727 14713325 29 18190472734007553595 15082195 135 18050256234751533829 15163728 17 18189635911132132092 15439362 3 18264490572699467044 15463212 79 18263915712806911152 15475509 35 11958579388483392525 15664445 248 17622451541033376095 167882 2 18265338291969839142 1813 80 17617648865769022395 20645476 183 18336819909249783822 20691752 17 17685779021515668227 20775438 99 16474270512353719375 21304303 282 17691644146865481140 2255824 54 18051125900718731759 22907989 373 17831602120146921670 23366157 5 18119243965958268523 23419403 2 17611230032871262971 23559900 14 17988362684934617456 244849 19 17536063003102262449 25147074 1 17843957045553376313 3298306 158 18412268328523053790 4017518 198 18059855040150254790 4280585 95 17623856725578606038 4409770 3 18121500425315825151 469060 322 16823633764915888928 474 4 18336541599906440039 532947 4 18267029362338653934 6138700 20 18268151947048124526 9981440 41 18409163342072437003 > 528.08 7.86 5.35 1.28 0.36 4.66 0.31 -8.41 -2.99 -2.12 0.33 0 0.06 -0.2 > 1162.344 > 283.8 > 2 5 10 $$$$