67424470 -OEChem-04162411353D 73 77 0 1 0 0 0 0 0999 V2000 3.8705 1.3578 1.2227 S 0 0 0 0 0 0 0 0 0 0 0 0 -1.3479 -3.9482 -3.5460 F 0 0 0 0 0 0 0 0 0 0 0 0 -1.7868 4.0151 -1.2389 O 0 0 0 0 0 0 0 0 0 0 0 0 2.7612 -2.2561 1.8377 O 0 0 0 0 0 0 0 0 0 0 0 0 -5.8576 0.6259 0.3558 N 0 0 2 0 0 0 0 0 0 0 0 0 -2.2442 1.7912 -1.7149 N 0 0 0 0 0 0 0 0 0 0 0 0 1.4111 -0.5535 1.0246 N 0 0 0 0 0 0 0 0 0 0 0 0 -6.7320 -0.2945 2.4892 C 0 0 1 0 0 0 0 0 0 0 0 0 -5.6067 -0.3336 1.4415 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.0917 -0.5494 1.8296 C 0 0 0 0 0 0 0 0 0 0 0 0 -8.3008 0.3982 0.6531 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.1273 0.3382 -0.3247 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7511 0.6168 -0.6013 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4731 -1.3101 3.6007 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.6746 1.9573 -1.3340 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5231 2.0076 -2.3341 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4691 2.8291 -1.2104 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.1597 2.4425 -0.6248 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2480 0.7631 0.4712 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0169 1.1660 -0.0850 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2967 1.6939 0.4807 C 0 0 0 0 0 0 0 0 0 0 0 0 0.8887 3.3497 -0.6139 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2118 -1.3743 1.2127 C 0 0 0 0 0 0 0 0 0 0 0 0 2.1099 2.9788 -0.0596 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6460 -1.1243 1.3572 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8837 -0.3456 1.0764 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2041 -2.0606 -0.0562 C 0 0 0 0 0 0 0 0 0 0 0 0 5.0091 -1.0163 0.7944 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7554 -2.4142 -1.0046 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5503 -2.3446 -0.2866 C 0 0 0 0 0 0 0 0 0 0 0 0 6.3165 -0.4121 0.4936 C 0 0 0 0 0 0 0 0 0 0 0 0 0.3691 -3.0518 -2.1834 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.9368 -2.9822 -1.4654 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9769 -3.3358 -2.4138 C 0 0 0 0 0 0 0 0 0 0 0 0 6.6470 -0.0834 -0.8211 C 0 0 0 0 0 0 0 0 0 0 0 0 7.2254 -0.1680 1.5230 C 0 0 0 0 0 0 0 0 0 0 0 0 7.8865 0.4893 -1.1064 C 0 0 0 0 0 0 0 0 0 0 0 0 8.4649 0.4048 1.2378 C 0 0 0 0 0 0 0 0 0 0 0 0 8.7953 0.7334 -0.0769 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.7494 0.7054 2.9442 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.6645 -0.0807 1.9446 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.4975 -1.3505 1.0402 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.8993 -0.4163 2.5588 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1486 -1.5861 1.4738 H 0 0 0 0 0 0 0 0 0 0 0 0 -9.2298 0.1392 0.1324 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.4182 1.4239 1.0254 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.3227 1.0705 -1.1151 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.1008 -0.6514 -0.8002 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8275 -0.2189 -1.3088 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8046 0.4801 -0.0628 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4411 -2.3319 3.2077 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.2609 -1.2635 4.3599 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.5176 -1.1079 4.0961 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5537 2.7663 -0.6017 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.6014 2.1587 -1.8819 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5180 2.9784 -2.8418 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6502 1.2325 -3.0977 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8929 0.8398 -1.7240 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8352 0.4993 -0.0679 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7784 4.3478 -1.0286 H 0 0 0 0 0 0 0 0 0 0 0 0 0.4122 -2.1550 1.9571 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.5894 -0.7626 1.6452 H 0 0 0 0 0 0 0 0 0 0 0 0 2.9166 3.7094 -0.0502 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0105 -2.1025 0.7309 H 0 0 0 0 0 0 0 0 0 0 0 0 1.8144 -2.2265 -0.8678 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3073 -2.0730 0.4445 H 0 0 0 0 0 0 0 0 0 0 0 0 1.1158 -3.3297 -2.9214 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9849 -3.2022 -1.6454 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9491 -0.2680 -1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 6.9826 -0.4194 2.5526 H 0 0 0 0 0 0 0 0 0 0 0 0 8.1439 0.7452 -2.1301 H 0 0 0 0 0 0 0 0 0 0 0 0 9.1727 0.5948 2.0393 H 0 0 0 0 0 0 0 0 0 0 0 0 9.7604 1.1794 -0.2989 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 26 1 0 0 0 0 2 34 1 0 0 0 0 3 17 2 0 0 0 0 4 25 2 0 0 0 0 5 9 1 0 0 0 0 5 12 1 0 0 0 0 5 13 1 0 0 0 0 6 16 1 0 0 0 0 6 17 1 0 0 0 0 6 58 1 0 0 0 0 7 19 1 0 0 0 0 7 23 1 0 0 0 0 7 25 1 0 0 0 0 8 9 1 0 0 0 0 8 10 1 0 0 0 0 8 14 1 0 0 0 0 8 40 1 0 0 0 0 9 41 1 0 0 0 0 9 42 1 0 0 0 0 10 11 1 0 0 0 0 10 43 1 0 0 0 0 10 44 1 0 0 0 0 11 12 1 0 0 0 0 11 45 1 0 0 0 0 11 46 1 0 0 0 0 12 47 1 0 0 0 0 12 48 1 0 0 0 0 13 15 1 0 0 0 0 13 49 1 0 0 0 0 13 50 1 0 0 0 0 14 51 1 0 0 0 0 14 52 1 0 0 0 0 14 53 1 0 0 0 0 15 16 1 0 0 0 0 15 54 1 0 0 0 0 15 55 1 0 0 0 0 16 56 1 0 0 0 0 16 57 1 0 0 0 0 17 18 1 0 0 0 0 18 20 2 0 0 0 0 18 22 1 0 0 0 0 19 20 1 0 0 0 0 19 21 2 0 0 0 0 20 59 1 0 0 0 0 21 24 1 0 0 0 0 22 24 2 0 0 0 0 22 60 1 0 0 0 0 23 27 1 0 0 0 0 23 61 1 0 0 0 0 23 62 1 0 0 0 0 24 63 1 0 0 0 0 25 26 1 0 0 0 0 26 28 2 3 0 0 0 27 29 2 0 0 0 0 27 30 1 0 0 0 0 28 31 1 0 0 0 0 28 64 1 0 0 0 0 29 32 1 0 0 0 0 29 65 1 0 0 0 0 30 33 2 0 0 0 0 30 66 1 0 0 0 0 31 35 2 0 0 0 0 31 36 1 0 0 0 0 32 34 2 0 0 0 0 32 67 1 0 0 0 0 33 34 1 0 0 0 0 33 68 1 0 0 0 0 35 37 1 0 0 0 0 35 69 1 0 0 0 0 36 38 2 0 0 0 0 36 70 1 0 0 0 0 37 39 2 0 0 0 0 37 71 1 0 0 0 0 38 39 1 0 0 0 0 38 72 1 0 0 0 0 39 73 1 0 0 0 0 M END > 67424470 > 1.4 > 1 51 36 98 17 87 35 100 26 77 50 85 69 63 48 6 37 93 15 80 71 79 9 45 8 94 57 89 20 86 67 43 30 47 78 92 32 82 62 83 52 22 33 61 11 46 7 16 53 24 96 25 38 81 31 3 70 4 99 12 72 101 44 28 14 74 29 39 75 84 91 34 49 18 65 13 2 59 97 76 73 88 23 56 41 64 5 19 58 90 95 10 60 55 42 21 54 66 27 68 40 > 48 1 -0.2 12 0.27 13 0.27 16 0.3 17 0.54 18 0.09 19 0.12 2 -0.19 20 -0.15 21 0.1 22 -0.15 23 0.44 24 -0.15 25 0.62 26 0.12 27 -0.14 28 -0.18 29 -0.15 3 -0.57 30 -0.15 31 0.03 32 -0.15 33 -0.15 34 0.19 35 -0.15 36 -0.15 37 -0.15 38 -0.15 39 -0.15 4 -0.57 5 -0.81 58 0.37 59 0.15 6 -0.73 60 0.15 63 0.15 64 0.15 65 0.15 66 0.15 67 0.15 68 0.15 69 0.15 7 -0.48 70 0.15 71 0.15 72 0.15 73 0.15 9 0.27 > 10.6 > 9 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 donor 6 1 7 19 21 25 26 rings 6 18 19 20 21 22 24 rings 6 27 29 30 32 33 34 rings 6 31 35 36 37 38 39 rings 6 5 8 9 10 11 12 rings > 39 > 0 > 1 > 0 > 1 > 0 > 1 > 2 > 0404D0D600000001 > 101.6267 > 45.69 > 10076449 9 18333455343829508160 10674148 151 15554440787337013850 11488393 25 17841427025367464055 11578080 2 17485903510112714936 12422481 6 18336549421548184507 13751561 76 18339371764164011823 13947947 19 18338510950144392343 15064986 96 18341348763928335575 15131766 46 15720261490797384108 15264996 142 18265332996988125243 15276724 80 18336255804551150580 15297060 5 17561361794741921923 15444296 7 18333453166586817500 18608769 82 17967249805979280832 19319366 153 17824527601132401658 21781051 124 18261114080107686564 21796203 349 18336842965188357257 23569917 315 17896315815164780258 3178227 256 18409169908877024304 4461854 278 18343586248574020543 > 772.5 22.86 4.08 2.65 5.07 0.02 0.16 -2.1 -13.39 -1.92 3.63 -3.98 2.13 1.33 > 1648.638 > 431.8 > 2 5 10 $$$$