44487847 -OEChem-05092402003D 80 83 0 1 0 0 0 0 0999 V2000 0.4308 -2.5704 10.8682 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.3985 0.5129 -1.5603 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.7531 3.9413 -0.0608 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3705 5.5764 -3.9842 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.6498 -1.4302 4.5902 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.3234 -2.0518 -3.9744 N 0 0 1 0 0 0 0 0 0 0 0 0 0.5105 2.8642 -1.7014 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0239 0.6714 3.8036 N 0 0 0 0 0 0 0 0 0 0 0 0 0.3474 0.1248 6.0242 N 0 0 0 0 0 0 0 0 0 0 0 0 0.0192 -2.9780 -6.2377 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9308 -1.7942 -6.5878 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6955 -3.5061 -7.4888 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9934 -2.5805 -5.1654 C 0 0 0 0 0 0 0 0 0 0 0 0 1.9179 -2.1515 -7.6967 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2945 -3.8607 -8.5961 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2045 -2.6843 -8.9354 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4412 -0.2347 -2.3261 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.2245 -1.2041 -3.2096 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4695 0.7281 -3.1232 C 0 0 2 0 0 0 0 0 0 0 0 0 1.2527 1.6884 -2.1910 C 0 0 0 0 0 0 0 0 0 0 0 0 0.1800 -3.1524 -3.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2650 1.4711 -4.2423 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7356 4.1147 -2.4224 C 0 0 1 0 0 0 0 0 0 0 0 0 -1.0242 0.5498 -0.2444 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2378 2.9191 -0.5173 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4292 1.6958 0.2824 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5929 4.7222 -2.8678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5175 5.0860 -1.5474 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2884 -0.5493 0.5784 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0849 1.7380 1.6381 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3267 0.6314 2.4535 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9303 -0.5095 1.9251 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1458 -0.3298 4.7907 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3688 -0.5631 7.2604 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9033 0.0527 8.3921 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1446 -1.8571 7.3475 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9247 -0.6254 9.6107 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1233 -2.5354 8.5662 C 0 0 0 0 0 0 0 0 0 0 0 0 0.4114 -1.9195 9.6977 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6496 -3.7941 -5.8617 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3255 -0.9368 -6.9091 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5071 -1.4692 -5.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3993 -2.7524 -7.8646 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2867 -4.3942 -7.2352 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6526 -3.4222 -4.9149 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6410 -1.8103 -5.6068 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5079 -1.2674 -7.9636 H 0 0 0 0 0 0 0 0 0 0 0 0 2.6231 -2.9067 -7.3281 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9051 -4.7154 -8.2797 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.2524 -4.1738 -9.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 0.6093 -1.8812 -9.3872 H 0 0 0 0 0 0 0 0 0 0 0 0 1.9439 -2.9933 -9.6828 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2098 -0.8176 -1.6597 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9152 -1.8007 -2.5970 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8869 -0.6156 -3.8575 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2376 0.1105 -3.6090 H 0 0 0 0 0 0 0 0 0 0 0 0 1.6301 1.1311 -1.3253 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1495 2.0433 -2.7143 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.6256 -3.8026 -2.7873 H 0 0 0 0 0 0 0 0 0 0 0 0 0.8935 -3.7724 -3.7002 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7330 -2.7849 -2.2786 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3667 2.2462 -4.6865 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1922 1.9253 -3.8862 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5298 0.7874 -5.0554 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3409 3.9110 -3.3138 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0623 5.3220 -2.0817 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3113 3.9602 -3.1780 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9529 5.4664 -0.6921 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8237 5.9585 -2.1357 H 0 0 0 0 0 0 0 0 0 0 0 0 2.4283 4.6149 -1.1607 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7679 -1.4368 0.1743 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3696 2.6330 2.0580 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1585 -1.4002 2.4926 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2343 5.9419 -4.2409 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4567 1.5366 4.1173 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7394 1.0629 6.0414 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3065 1.0607 8.3381 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5748 -2.4016 6.5193 H 0 0 0 0 0 0 0 0 0 0 0 0 1.3406 -0.1463 10.4921 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5228 -3.5430 8.6359 H 0 0 0 0 0 0 0 0 0 0 0 0 1 39 1 0 0 0 0 2 17 1 0 0 0 0 2 24 1 0 0 0 0 3 25 2 0 0 0 0 4 27 1 0 0 0 0 4 74 1 0 0 0 0 5 33 2 0 0 0 0 6 13 1 0 0 0 0 6 18 1 0 0 0 0 6 21 1 0 0 0 0 7 20 1 0 0 0 0 7 23 1 0 0 0 0 7 25 1 0 0 0 0 8 31 1 0 0 0 0 8 33 1 0 0 0 0 8 75 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 9 76 1 0 0 0 0 10 11 1 0 0 0 0 10 12 1 0 0 0 0 10 13 1 0 0 0 0 10 40 1 0 0 0 0 11 14 1 0 0 0 0 11 41 1 0 0 0 0 11 42 1 0 0 0 0 12 15 1 0 0 0 0 12 43 1 0 0 0 0 12 44 1 0 0 0 0 13 45 1 0 0 0 0 13 46 1 0 0 0 0 14 16 1 0 0 0 0 14 47 1 0 0 0 0 14 48 1 0 0 0 0 15 16 1 0 0 0 0 15 49 1 0 0 0 0 15 50 1 0 0 0 0 16 51 1 0 0 0 0 16 52 1 0 0 0 0 17 18 1 0 0 0 0 17 19 1 0 0 0 0 17 53 1 0 0 0 0 18 54 1 0 0 0 0 18 55 1 0 0 0 0 19 20 1 0 0 0 0 19 22 1 0 0 0 0 19 56 1 0 0 0 0 20 57 1 0 0 0 0 20 58 1 0 0 0 0 21 59 1 0 0 0 0 21 60 1 0 0 0 0 21 61 1 0 0 0 0 22 62 1 0 0 0 0 22 63 1 0 0 0 0 22 64 1 0 0 0 0 23 27 1 0 0 0 0 23 28 1 0 0 0 0 23 65 1 0 0 0 0 24 26 2 0 0 0 0 24 29 1 0 0 0 0 25 26 1 0 0 0 0 26 30 1 0 0 0 0 27 66 1 0 0 0 0 27 67 1 0 0 0 0 28 68 1 0 0 0 0 28 69 1 0 0 0 0 28 70 1 0 0 0 0 29 32 2 0 0 0 0 29 71 1 0 0 0 0 30 31 2 0 0 0 0 30 72 1 0 0 0 0 31 32 1 0 0 0 0 32 73 1 0 0 0 0 34 35 2 0 0 0 0 34 36 1 0 0 0 0 35 37 1 0 0 0 0 35 77 1 0 0 0 0 36 38 2 0 0 0 0 36 78 1 0 0 0 0 37 39 2 0 0 0 0 37 79 1 0 0 0 0 38 39 1 0 0 0 0 38 80 1 0 0 0 0 M END > 44487847 > 1.2 > 2 8 73 58 33 46 42 49 25 53 10 62 48 1 6 59 52 56 34 55 66 43 30 64 22 50 57 61 71 60 11 19 51 47 3 70 38 40 27 63 15 24 9 13 29 18 32 65 68 17 72 26 35 20 69 16 31 12 67 75 14 4 54 41 45 7 36 44 74 5 28 39 23 37 21 > 40 1 -0.19 13 0.27 17 0.28 18 0.27 2 -0.36 20 0.3 21 0.27 23 0.3 24 0.08 25 0.54 26 0.09 27 0.28 29 -0.15 3 -0.57 30 -0.15 31 0.12 32 -0.15 33 0.69 34 0.12 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 0.19 4 -0.68 5 -0.57 6 -0.81 7 -0.66 71 0.15 72 0.15 73 0.15 74 0.4 75 0.37 76 0.37 77 0.15 78 0.15 79 0.15 8 -0.55 80 0.15 9 -0.55 > 12.2 > 11 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 4 donor 1 5 acceptor 1 6 cation 1 8 donor 1 9 donor 6 10 11 12 14 15 16 rings 6 24 26 29 30 31 32 rings 6 34 35 36 37 38 39 rings > 39 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 02A6D4A700000002 > 121.3158 > 55.871 > 10411042 1 15813589131814210837 11297750 10 15241906900338223977 11411753 29 15174356226084794777 11756154 67 15670597618804665678 12082328 90 15674819709274753674 12539745 222 15609246077324492695 13248334 5 15303842458792126557 13540713 5 14515423000714756955 13631057 29 15743219215141928585 13673619 4 15533241236331858715 13690498 29 15527606110037209587 13692115 27 15457236301203918185 14068700 675 15883679622414923584 14931854 50 14941300206481774847 15064986 266 15530983844249785884 15198563 99 15308898911194423740 15392192 29 15959113842315265055 15444296 9 15464286503179627234 16067689 302 15746037400735719152 16989713 51 15818655647066633240 18603816 31 14672495258951615718 2026 5 15749977994855226026 20505436 4 15238263909193749785 20771845 65 15744350784717092261 21133410 32 14715876043732839853 21304303 172 15816966818628972277 21792965 169 16169665873912184442 22899556 56 15542554156091827013 23559900 14 15016448768117497767 23576562 1 15230937979292764792 255183 451 15524230673817252868 4339292 15 15530984960804159858 4353968 344 15672287508015743498 44280117 145 15890151369146253392 54039377 194 15744626663082707874 57303763 176 15534084514305355798 > 751.93 30.23 6.58 1.22 57.92 9.18 -0.17 -47.17 -11.1 -12.67 -0.73 -1.32 0.03 -0.37 > 1580.853 > 423.3 > 2 5 10 $$$$