53245611 -OEChem-05102419373D 50 54 0 0 0 0 0 0 0999 V2000 4.0899 4.5703 -1.8099 F 0 0 0 0 0 0 0 0 0 0 0 0 4.9594 -2.1832 0.5729 O 0 0 0 0 0 0 0 0 0 0 0 0 0.6626 0.0901 0.9846 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.2770 -2.8521 -1.1173 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6409 -2.3457 -1.1013 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4796 -0.9871 0.5427 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8985 -2.0588 -0.1832 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3258 -0.8939 0.0558 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5379 -2.0091 -0.4499 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6997 0.0788 0.7134 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2905 1.1864 1.7171 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.6650 -1.2283 -0.4122 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8615 -1.0601 0.7830 C 0 0 0 0 0 0 0 0 0 0 0 0 1.6520 -3.1413 -0.6449 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0376 2.0899 0.7756 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8658 -0.4292 -0.1689 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6205 -2.1429 0.3237 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0182 -3.1786 -0.3872 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4058 2.2991 0.9488 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3629 2.7185 -0.2709 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9691 0.3402 0.9899 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9080 -0.4372 -1.0959 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.1568 1.0934 0.2948 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1146 1.1015 1.2219 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0535 0.3240 -0.8641 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0992 3.1372 0.0757 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0562 3.5566 -1.1441 C 0 0 0 0 0 0 0 0 0 0 0 0 3.4244 3.7659 -0.9708 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.3815 1.9076 0.5433 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6768 -3.3119 0.0773 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2148 0.9589 1.0759 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9251 0.8123 2.5305 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5321 1.7956 2.2289 H 0 0 0 0 0 0 0 0 0 0 0 0 3.3888 -0.3173 1.3665 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1928 -3.9541 -1.2001 H 0 0 0 0 0 0 0 0 0 0 0 0 3.5523 -4.0420 -0.7686 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9456 1.8375 1.7708 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2957 2.5793 -0.4170 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2061 0.3328 1.7604 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8444 -1.0262 -2.0072 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1880 1.6893 2.1331 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.8576 0.3117 -1.5951 H 0 0 0 0 0 0 0 0 0 0 0 0 5.1634 3.3043 0.2130 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5309 4.0482 -1.9575 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2553 2.9122 0.1277 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2629 1.4464 0.0848 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5871 1.9942 1.6157 H 0 0 0 0 0 0 0 0 0 0 0 0 6.7250 -3.1799 0.3652 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6504 -3.3578 -1.0167 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3339 -4.2430 0.5413 H 0 0 0 0 0 0 0 0 0 0 0 0 1 28 1 0 0 0 0 2 17 1 0 0 0 0 2 30 1 0 0 0 0 3 6 1 0 0 0 0 3 10 1 0 0 0 0 3 11 1 0 0 0 0 4 5 1 0 0 0 0 4 9 2 0 0 0 0 5 12 2 0 0 0 0 6 7 2 0 0 0 0 6 13 1 0 0 0 0 7 9 1 0 0 0 0 7 14 1 0 0 0 0 8 9 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 10 31 1 0 0 0 0 11 15 1 0 0 0 0 11 32 1 0 0 0 0 11 33 1 0 0 0 0 12 16 1 0 0 0 0 13 17 2 0 0 0 0 13 34 1 0 0 0 0 14 18 2 0 0 0 0 14 35 1 0 0 0 0 15 19 2 0 0 0 0 15 20 1 0 0 0 0 16 21 2 0 0 0 0 16 22 1 0 0 0 0 17 18 1 0 0 0 0 18 36 1 0 0 0 0 19 26 1 0 0 0 0 19 37 1 0 0 0 0 20 27 2 0 0 0 0 20 38 1 0 0 0 0 21 24 1 0 0 0 0 21 39 1 0 0 0 0 22 25 2 0 0 0 0 22 40 1 0 0 0 0 23 24 2 0 0 0 0 23 25 1 0 0 0 0 23 29 1 0 0 0 0 24 41 1 0 0 0 0 25 42 1 0 0 0 0 26 28 2 0 0 0 0 26 43 1 0 0 0 0 27 28 1 0 0 0 0 27 44 1 0 0 0 0 29 45 1 0 0 0 0 29 46 1 0 0 0 0 29 47 1 0 0 0 0 30 48 1 0 0 0 0 30 49 1 0 0 0 0 30 50 1 0 0 0 0 M END > 53245611 > 0.8 > 1 8 4 7 9 6 5 2 3 > 42 1 -0.19 10 -0.05 11 0.51 12 0.35 13 -0.15 14 -0.15 15 -0.14 16 0.09 17 0.08 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 -0.15 23 -0.14 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 0.19 29 0.14 3 -0.57 30 0.28 31 0.15 34 0.15 35 0.15 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.45 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 5 -0.45 6 0.1 7 0.09 8 0.03 9 0.35 > 4 > 9 1 2 acceptor 1 3 cation 1 4 acceptor 1 5 acceptor 5 4 5 8 9 12 rings 6 15 19 20 26 27 28 rings 6 16 21 22 23 24 25 rings 6 3 6 7 8 9 10 rings 6 6 7 13 14 17 18 rings > 30 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 032C76AB00000001 > 123.528 > 47.01 > 10050765 1 18339079406146335219 102385 1 18192432098362893106 10483366 6 18337404798777037372 10675989 125 18336832004579783676 10688039 33 18120937196658878546 10763959 59 18263635170392173757 10937287 8 17977948208784187132 11227688 84 17191209250688331694 11445158 3 18340200808884485103 11578080 2 16879095081552340322 12422481 6 17896298350920359796 13540713 5 18200018668480342343 13590594 115 18264209097580429104 13617811 41 18124610695468182694 14020679 6 18186523189525218643 14117953 113 18129381501900392134 14713325 29 17539697214811311794 14790565 3 17977386354131997676 15064981 194 18202849847382910149 15082195 135 18123167242626318151 15163728 17 18119537771337583116 15198563 99 17977110050896584588 15439362 3 18336548317441240200 167882 2 18409734001449644360 18336668 15 18130222627841375665 18785283 64 18408606971745077635 20567600 9 18339648935403793132 20612939 158 18413384328799070363 20642791 178 18339919432929385258 21033648 144 18334848442631594815 21033648 29 17168134617111202493 21298829 104 18341608274405618392 21641784 216 18050021999887477078 23366157 5 18262506113526392258 23559900 14 18272639152220758867 244849 19 17605013531360607737 245318 6 18337116773421357637 24771293 8 18129642163681630314 24771750 20 18265628734938465374 3103668 31 17760088415266996284 3178227 256 18268440053412070995 335352 9 18130500834285306551 350125 39 18270678667322365489 397830 11 18114194064472160817 4058900 60 18116146864961917290 46194498 28 18334853892660496781 474 4 18262791986417056681 5081480 168 18409165472186175796 513532 50 17489870457781960268 57724786 102 18408323277008928649 6034566 193 17899986228947243957 > 589.3 13.71 5.39 1.27 21.08 3.29 0.04 3.3 -0.42 -10.52 2.33 -0.04 0.72 -2.28 > 1317.346 > 316 > 2 5 10 $$$$