53301735 -OEChem-04242423303D 51 54 0 0 0 0 0 0 0999 V2000 -1.9860 4.2160 -0.1193 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.6639 -3.4776 -0.2364 O 0 0 0 0 0 0 0 0 0 0 0 0 2.8033 1.0041 -1.9566 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3060 -2.1301 -0.6905 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9715 -1.4685 0.8795 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2712 -4.2079 -0.3242 N 0 0 0 0 0 0 0 0 0 0 0 0 0.6515 -0.6760 -0.4074 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1430 -1.9835 -0.2091 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9912 -0.7963 -0.7041 C 0 0 0 0 0 0 0 0 0 0 0 0 1.1875 -2.8629 -0.3904 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0290 0.5863 -0.3330 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2010 -2.3696 0.1207 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9524 0.2258 -0.9878 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.1054 0.8493 -1.1803 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3861 1.5494 0.5867 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3283 -1.7211 1.3089 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1931 0.4422 -0.1612 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.2870 -0.6973 0.7735 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7665 2.0753 -1.1081 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2749 2.7755 0.6589 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3512 3.0385 -0.1885 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0872 1.4590 -0.4963 C 0 0 0 0 0 0 0 0 0 0 0 0 4.4477 -0.3752 0.9400 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5497 0.4620 1.5034 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.9148 -0.9054 -0.4546 C 0 0 0 0 0 0 0 0 0 0 0 0 6.2358 1.6585 0.2696 C 0 0 0 0 0 0 0 0 0 0 0 0 5.5961 -0.1757 1.7061 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4902 0.8411 1.3708 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.4402 1.4131 1.0052 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.8052 0.0458 -0.9528 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.0678 1.2050 -0.2228 C 0 0 0 0 0 0 0 0 0 0 0 0 3.2199 -2.5191 -0.8782 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5405 -0.6203 1.2304 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4418 0.1135 -1.9071 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2156 1.3623 1.2645 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3273 -1.7040 2.4050 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6431 -2.7284 1.0144 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4664 -4.7866 -0.1050 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1391 -4.7085 -0.4891 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6051 2.2801 -1.7671 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0465 3.5247 1.3763 H 0 0 0 0 0 0 0 0 0 0 0 0 4.9142 2.1108 -1.3483 H 0 0 0 0 0 0 0 0 0 0 0 0 3.7721 -1.1641 1.2521 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0644 0.6374 2.4598 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7160 -1.8035 -1.0335 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9319 2.4504 0.0091 H 0 0 0 0 0 0 0 0 0 0 0 0 5.7924 -0.8086 2.5667 H 0 0 0 0 0 0 0 0 0 0 0 0 7.3839 0.9972 1.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6435 2.3165 1.5728 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2931 -0.1157 -1.9096 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.7604 1.9460 -0.6112 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 2 12 2 0 0 0 0 3 13 2 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 32 1 0 0 0 0 5 12 1 0 0 0 0 5 16 1 0 0 0 0 5 33 1 0 0 0 0 6 10 1 0 0 0 0 6 38 1 0 0 0 0 6 39 1 0 0 0 0 7 8 1 0 0 0 0 7 9 2 0 0 0 0 7 11 1 0 0 0 0 8 10 2 0 0 0 0 8 12 1 0 0 0 0 9 13 1 0 0 0 0 11 14 2 0 0 0 0 11 15 1 0 0 0 0 13 17 1 0 0 0 0 14 19 1 0 0 0 0 14 34 1 0 0 0 0 15 20 2 0 0 0 0 15 35 1 0 0 0 0 16 18 1 0 0 0 0 16 36 1 0 0 0 0 16 37 1 0 0 0 0 17 22 2 0 0 0 0 17 23 1 0 0 0 0 18 24 2 0 0 0 0 18 25 1 0 0 0 0 19 21 2 0 0 0 0 19 40 1 0 0 0 0 20 21 1 0 0 0 0 20 41 1 0 0 0 0 22 26 1 0 0 0 0 22 42 1 0 0 0 0 23 27 2 0 0 0 0 23 43 1 0 0 0 0 24 29 1 0 0 0 0 24 44 1 0 0 0 0 25 30 2 0 0 0 0 25 45 1 0 0 0 0 26 28 2 0 0 0 0 26 46 1 0 0 0 0 27 28 1 0 0 0 0 27 47 1 0 0 0 0 28 48 1 0 0 0 0 29 31 2 0 0 0 0 29 49 1 0 0 0 0 30 31 1 0 0 0 0 30 50 1 0 0 0 0 31 51 1 0 0 0 0 M END > 53301735 > 1 > 1 12 22 23 24 28 6 8 16 21 27 11 19 2 29 5 13 30 25 20 18 10 3 9 15 17 26 7 4 14 > 49 1 -0.19 10 -0.07 11 0.05 12 0.72 13 0.57 14 -0.15 15 -0.15 16 0.44 17 0.09 18 -0.14 19 -0.15 2 -0.57 20 -0.15 21 0.19 22 -0.15 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 -0.15 3 -0.57 30 -0.15 31 -0.15 32 0.27 33 0.37 34 0.15 35 0.15 38 0.4 39 0.4 4 0.03 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 -0.73 50 0.15 51 0.15 6 -0.88 7 -0.05 8 -0.09 9 -0.24 > 7 > 11 1 2 acceptor 1 3 acceptor 1 4 cation 1 4 donor 1 5 donor 1 6 cation 1 6 donor 5 4 7 8 9 10 rings 6 11 14 15 19 20 21 rings 6 17 22 23 26 27 28 rings 6 18 24 25 29 30 31 rings > 31 > 0 > 0 > 0 > 0 > 0 > 1 > 21 > 032D51E700000001 > 80.9018 > 55.902 > 10006869 2 18340198575216471586 10906281 52 18337124418135791177 10930396 42 18124567986064997400 12035758 1 18410580625587752657 12107698 1 18189892016312739754 12422481 6 18040151816462816574 12467345 10 17095512990039092672 12788726 201 18262251005311460192 12838862 33 18337659851130980997 13140716 1 18265334099928394110 13402501 40 18412543223488605929 14394314 77 18271253699663109641 144659 39 17822561725185063529 14466204 15 18338519754300165803 14765038 42 18129962082942327377 14787075 74 18202565064100259369 14790565 3 18267030620458480188 15324884 4 17270070498904860662 15420108 30 18273777151166875719 1601671 61 18410300232747601731 20715895 44 18261111859350677325 21298829 104 18271530802230730705 22149856 69 18267044790478463905 23559900 14 18190481401478540406 3380486 145 18337684117079051155 350125 39 18338528439293815526 3680242 22 18335141986002228720 392239 28 18342176656817448945 4093350 32 17059785407935634997 469060 322 18341061734789324296 5171179 24 17980487754137391967 5486654 2 18411704300369369300 59755656 215 18340496577929211150 6004065 56 18341606075439904301 6009941 240 16805317821084276331 653340 110 18268153058716627849 7226269 152 18187081763011823137 77296 10 16443895055810200360 9981440 41 18268131099096826650 > 604.01 13.91 3.9 1.35 4.06 1.08 -0.14 -5.34 -4.22 -1.21 0.36 0.33 -0.18 0.32 > 1337.863 > 324 > 2 5 10 $$$$