656629 -OEChem-05082421553D 51 53 0 1 0 0 0 0 0999 V2000 3.6684 -1.8044 -0.7981 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.2302 -3.3598 0.2584 S 0 0 0 0 0 0 0 0 0 0 0 0 -0.0664 0.7273 -0.3722 O 0 0 0 0 0 0 0 0 0 0 0 0 4.0207 2.5959 -0.8915 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6587 1.1275 -1.9800 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.7782 -1.8934 1.5765 O 0 0 0 0 0 0 0 0 0 0 0 0 1.9931 -0.0234 0.3935 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.1495 -1.6277 -0.6401 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8919 -1.1467 0.7206 C 0 0 2 0 0 0 0 0 0 0 0 0 2.5207 1.3518 0.4267 C 0 0 1 0 0 0 0 0 0 0 0 0 3.9431 -0.8157 1.7865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5760 1.6197 1.4945 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6278 0.5226 1.5668 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2788 -1.6552 -0.4112 C 0 0 2 0 0 0 0 0 0 0 0 0 0.6934 -0.2116 -0.1124 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0007 -2.2092 -1.6462 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3308 -2.9046 -1.3557 C 0 0 0 0 0 0 0 0 0 0 0 0 3.0471 1.6544 -0.9481 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0681 -1.7511 0.3898 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5103 -1.7189 -0.1057 C 0 0 2 0 0 0 0 0 0 0 0 0 -4.3383 -0.6288 0.5884 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8219 0.7600 0.2855 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8638 1.3211 1.1129 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3180 1.4419 -0.8125 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3878 2.6022 0.8339 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.8419 2.7230 -1.0918 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8768 3.3031 -0.2684 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3031 -1.9613 1.1491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6887 2.0492 0.5861 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4378 -0.7780 2.7618 H 0 0 0 0 0 0 0 0 0 0 0 0 4.6898 -1.6150 1.8684 H 0 0 0 0 0 0 0 0 0 0 0 0 4.0557 2.5995 1.3967 H 0 0 0 0 0 0 0 0 0 0 0 0 3.0631 1.6517 2.4663 H 0 0 0 0 0 0 0 0 0 0 0 0 5.3128 0.7250 2.3980 H 0 0 0 0 0 0 0 0 0 0 0 0 5.2316 0.5047 0.6530 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4388 -2.2900 0.4639 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1443 -1.4215 -2.3973 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3561 -2.9611 -2.1224 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6831 -3.3854 -2.2747 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1961 -3.7017 -0.6164 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4774 -1.4366 -1.5825 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5450 -1.5807 -1.1917 H 0 0 0 0 0 0 0 0 0 0 0 0 4.3798 2.8057 -1.7799 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.3413 -0.7707 1.6782 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.3902 -0.6905 0.2773 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0937 -3.3011 1.5916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.4800 0.7899 1.9786 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0677 0.9971 -1.4605 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6365 3.0539 1.4750 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.2219 3.2684 -1.9506 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5057 4.3003 -0.4860 H 0 0 0 0 0 0 0 0 0 0 0 0 1 9 1 0 0 0 0 1 17 1 0 0 0 0 2 20 1 0 0 0 0 2 46 1 0 0 0 0 3 15 2 0 0 0 0 4 18 1 0 0 0 0 4 43 1 0 0 0 0 5 18 2 0 0 0 0 6 19 2 0 0 0 0 7 9 1 0 0 0 0 7 10 1 0 0 0 0 7 15 1 0 0 0 0 8 14 1 0 0 0 0 8 19 1 0 0 0 0 8 41 1 0 0 0 0 9 11 1 0 0 0 0 9 28 1 0 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 10 29 1 0 0 0 0 11 13 1 0 0 0 0 11 30 1 0 0 0 0 11 31 1 0 0 0 0 12 13 1 0 0 0 0 12 32 1 0 0 0 0 12 33 1 0 0 0 0 13 34 1 0 0 0 0 13 35 1 0 0 0 0 14 15 1 0 0 0 0 14 16 1 0 0 0 0 14 36 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 16 38 1 0 0 0 0 17 39 1 0 0 0 0 17 40 1 0 0 0 0 19 20 1 0 0 0 0 20 21 1 0 0 0 0 20 42 1 0 0 0 0 21 22 1 0 0 0 0 21 44 1 0 0 0 0 21 45 1 0 0 0 0 22 23 2 0 0 0 0 22 24 1 0 0 0 0 23 25 1 0 0 0 0 23 47 1 0 0 0 0 24 26 2 0 0 0 0 24 48 1 0 0 0 0 25 27 2 0 0 0 0 25 49 1 0 0 0 0 26 27 1 0 0 0 0 26 50 1 0 0 0 0 27 51 1 0 0 0 0 M END > 656629 > 0.8 > 1 28 31 75 62 7 25 52 78 19 48 15 46 44 70 47 38 18 17 64 57 3 76 54 29 32 13 4 60 74 41 10 24 26 53 56 67 16 63 68 61 27 66 69 8 36 22 12 9 14 77 59 34 33 21 2 50 37 51 55 58 5 42 49 45 20 11 23 72 71 73 35 65 39 30 6 40 43 > 31 1 -0.46 10 0.36 14 0.36 15 0.57 17 0.23 18 0.66 19 0.57 2 -0.41 20 0.29 21 0.14 22 -0.14 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 3 -0.57 4 -0.65 41 0.37 43 0.5 46 0.18 47 0.15 48 0.15 49 0.15 5 -0.57 50 0.15 51 0.15 6 -0.57 7 -0.66 8 -0.73 9 0.53 > 7.6 > 9 1 3 acceptor 1 4 acceptor 1 5 acceptor 1 6 acceptor 1 8 donor 3 4 5 18 anion 6 22 23 24 25 26 27 rings 6 7 9 10 11 12 13 rings 7 1 7 9 14 15 16 17 rings > 27 > 4 > 0 > 0 > 0 > 0 > 1 > 2 > 000A04F500000001 > 69.3462 > 45.736 > 10498660 4 18341056319135691565 10670039 82 18266753548255498732 10759866 29 18261115218184232400 11370993 70 18267573620705244137 11595378 159 18337109097855473661 12107183 9 17971736788430833666 12422481 6 18263907900931293568 12633257 1 18040988493335145900 12788726 201 18116998982173143467 13140716 1 18339634560517037704 13224815 77 18342745113029284449 13583140 156 17846204579504090210 14081887 123 18341896316096933681 14251757 17 18126850395809705731 14251764 38 18337107869796000997 14466204 15 18193838133211043834 15961568 22 18263368164558896813 1601671 61 18339365141898817742 17349148 13 18270389491194810841 17492 89 18408887351700917555 19315092 285 16736327950319131355 20600515 1 17336776429972986158 20715895 44 18117545233663405189 20739085 24 17603581959238196852 21033648 29 18118967988555664005 22149856 69 18202295689164422635 22749437 52 18340767031555512177 23558518 356 18335139769619924859 23559900 14 18270965635430222734 3117164 225 18192412092441651866 350125 39 18341625788553867854 460360 51 18336268937828087586 469060 322 18123486122478452019 508706 21 18191587450098957061 6328613 192 18334861563867570268 7164475 11 18336827584271640435 9709674 26 18342737365129926031 9862522 239 18272076227883686063 > 529.91 10.18 4.07 1.58 0.98 0.16 -0.01 -2.02 1.47 2.86 -0.85 -1.39 -0.04 1.28 > 1088.835 > 303.2 > 2 5 10 $$$$