70356703 -OEChem-04262423493D 44 46 0 1 0 0 0 0 0999 V2000 -0.9613 3.1100 0.3153 S 0 0 0 0 0 0 0 0 0 0 0 0 4.2236 -1.2105 -0.2314 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7150 0.0118 0.3884 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4215 -3.7000 -0.0220 N 0 0 0 0 0 0 0 0 0 0 0 0 5.3503 0.7765 -0.4340 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.6243 -1.3803 0.8477 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.4905 -2.2880 -0.3814 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4997 0.7212 0.2108 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0060 0.5193 0.0950 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5483 -1.5009 1.8184 C 0 0 0 0 0 0 0 0 0 0 0 0 0.5148 2.1282 0.1379 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2392 1.9063 0.0109 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7379 0.0586 0.0634 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1038 -0.3315 -0.1603 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7216 2.8265 -0.0456 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9338 0.7573 -0.1237 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5201 2.4042 -0.2876 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1421 -4.4843 -1.1220 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7478 -4.2059 0.3352 C 0 0 0 0 0 0 0 0 0 0 0 0 2.9260 2.1429 -0.1749 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3736 0.1686 -0.4614 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5827 1.5379 -0.5218 C 0 0 0 0 0 0 0 0 0 0 0 0 4.1876 0.0322 -0.2570 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5185 -1.6282 1.4319 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4045 -2.0291 -0.9533 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2962 -2.1250 -1.1072 H 0 0 0 0 0 0 0 0 0 0 0 0 1.4252 -2.0484 1.4602 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8175 -0.5901 2.3649 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2042 -2.1695 2.6243 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8241 -1.0076 -0.0690 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0271 -1.4124 -0.1185 H 0 0 0 0 0 0 0 0 0 0 0 0 1.7343 3.9139 -0.0896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7036 3.4755 -0.3408 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2129 -5.5419 -0.8439 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4593 -4.4073 -2.0352 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1624 -4.1551 -1.3492 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4686 -4.0993 -0.4838 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6901 -5.2688 0.5973 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1494 -3.7021 1.2195 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8094 2.7536 -0.3141 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1966 -0.5164 -0.6440 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5679 1.9316 -0.7522 H 0 0 0 0 0 0 0 0 0 0 0 0 5.4110 1.7857 -0.4708 H 0 0 0 0 0 0 0 0 0 0 0 0 6.2376 0.2936 -0.5366 H 0 0 0 0 0 0 0 0 0 0 0 0 1 11 1 0 0 0 0 1 12 1 0 0 0 0 2 23 2 0 0 0 0 3 6 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 4 7 1 0 0 0 0 4 18 1 0 0 0 0 4 19 1 0 0 0 0 5 23 1 0 0 0 0 5 43 1 0 0 0 0 5 44 1 0 0 0 0 6 7 1 0 0 0 0 6 10 1 0 0 0 0 6 24 1 0 0 0 0 7 25 1 0 0 0 0 7 26 1 0 0 0 0 8 11 2 0 0 0 0 8 13 1 0 0 0 0 9 12 1 0 0 0 0 9 14 2 0 0 0 0 10 27 1 0 0 0 0 10 28 1 0 0 0 0 10 29 1 0 0 0 0 11 15 1 0 0 0 0 12 17 2 0 0 0 0 13 16 2 0 0 0 0 13 30 1 0 0 0 0 14 21 1 0 0 0 0 14 31 1 0 0 0 0 15 20 2 0 0 0 0 15 32 1 0 0 0 0 16 20 1 0 0 0 0 16 23 1 0 0 0 0 17 22 1 0 0 0 0 17 33 1 0 0 0 0 18 34 1 0 0 0 0 18 35 1 0 0 0 0 18 36 1 0 0 0 0 19 37 1 0 0 0 0 19 38 1 0 0 0 0 19 39 1 0 0 0 0 20 40 1 0 0 0 0 21 22 2 0 0 0 0 21 41 1 0 0 0 0 22 42 1 0 0 0 0 M END > 70356703 > 0.8 > 6 2 8 7 12 11 1 9 4 5 3 13 10 > 31 1 -0.2 11 0.1 12 0.1 13 -0.15 14 -0.15 15 -0.15 16 0.09 17 -0.15 18 0.27 19 0.27 2 -0.57 20 -0.15 21 -0.15 22 -0.15 23 0.54 3 -0.57 30 0.15 31 0.15 32 0.15 33 0.15 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.37 44 0.37 5 -0.8 6 0.37 7 0.27 8 0.1 9 0.1 > 4.4 > 7 1 2 acceptor 1 3 cation 1 4 cation 1 5 donor 6 1 3 8 9 11 12 rings 6 8 11 13 15 16 20 rings 6 9 12 14 17 21 22 rings > 23 > 0 > 1 > 0 > 0 > 0 > 1 > 2 > 04318EDF00000006 > 105.5031 > 35.552 > 10411042 1 17185030008392793322 10693767 8 18058150749106705495 10906281 52 18270139962660186252 10967382 1 18194119607865442329 11578080 2 16913405465902379906 116883 192 17762615492250635519 12293681 25 17843994552795846078 12553582 1 17185595165854098034 12715332 25 18340492273849227553 12788726 201 17757543427942450650 12839892 36 17977928104326734882 13004483 165 17764022862760541946 13140716 1 18194673994144705648 13690498 29 17906198465797247118 138480 1 17546164104272180359 14251757 5 18338532935918378732 14790565 3 18338524036208967137 14955137 171 16108418399057421281 15042514 8 18192435401265856099 15099037 51 18408886230798290428 15196674 1 18410011043968111541 15209289 33 18411419496930446209 16945 1 18123467447428346745 19591789 44 18410292553636071001 19930381 70 18123472670272005238 20028762 73 18201154455755257087 20775438 99 16762214972775090471 20905425 154 17765714620339506716 21267235 1 18410862057794566597 21478907 32 17905890632158249987 21524375 3 18187083944691594577 22849339 104 18194989498168479958 23366157 5 17612601024859783443 23402539 116 18342168960309771092 23419403 2 17324414689360942723 23558518 356 17899973039065429656 23559900 14 17619896271809759243 23566358 2 17760079623426788757 238 59 17610296586211781949 2748010 2 18335704987522189921 283562 15 18270963423327633937 298252 57 18335138687166814770 3060560 45 18337945697429051981 3084891 72 18412262805089583264 3084891 8 18121217584718583220 3380486 145 17834128806526531465 34934 24 18335416898775456112 352729 6 18410865372991932347 38695281 34 18338795607401750895 484989 97 18192146217239716967 532947 4 18196940959155850462 57307002 85 17532964695283300595 59755656 215 18194967335889383845 6138700 20 18122346779387860638 7164475 11 17832986422529541742 7364860 26 18122341273006983317 81228 2 17539403649839142905 9709674 26 18196652019552281388 > 456.37 7.47 5.15 0.91 3.13 6.31 -0.23 -3.99 1.93 -1.62 0.61 0.02 0.5 0.19 > 968.345 > 256.5 > 2 5 10 $$$$