60848 -OEChem-04262412593D 53 56 0 0 0 0 0 0 0999 V2000 1.0201 -3.6008 0.6250 O 0 0 0 0 0 0 0 0 0 0 0 0 6.5627 1.7659 -1.6149 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.8284 -0.6822 -0.0351 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.3308 -1.7271 0.7572 N 0 0 0 0 0 0 0 0 0 0 0 0 2.8686 -1.0368 1.3103 N 0 0 0 0 0 0 0 0 0 0 0 0 -4.7494 -0.9389 -1.4423 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8594 1.7654 0.9259 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.6336 -2.1410 0.0100 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6159 0.1273 -0.2233 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5404 -2.5050 1.0134 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.5470 -0.2777 0.7896 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0562 -0.2057 -0.5092 C 0 0 0 0 0 0 0 0 0 0 0 0 0.9029 -2.3751 0.5768 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0681 -1.5358 0.3222 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5700 1.0148 -0.0296 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5583 -1.1093 -0.8865 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7093 -0.3142 -0.6257 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8821 -0.2851 0.7598 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.7906 1.4804 -0.5059 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6237 0.3855 -1.4380 C 0 0 0 0 0 0 0 0 0 0 0 0 4.9278 0.4114 1.3759 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.9324 -0.4544 -1.8821 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.4910 0.7378 -1.4501 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.0871 3.1615 1.1470 C 0 0 0 0 0 0 0 0 0 0 0 0 5.6745 1.0866 -0.8354 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8223 1.0980 0.5500 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2000 3.6929 2.2600 C 0 0 0 0 0 0 0 0 0 0 0 0 7.6120 2.4616 -0.9451 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3587 -2.4990 -0.9901 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5590 -2.6489 0.3085 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7777 1.2061 -0.1624 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2383 -0.0613 -1.2373 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.8653 -2.2731 2.0349 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3376 -3.5794 0.9680 H 0 0 0 0 0 0 0 0 0 0 0 0 0.3726 0.2761 0.5906 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8678 -0.0212 1.8066 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1387 -1.3396 -1.8566 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7391 -1.1931 2.3006 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.2337 2.4113 -0.1676 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.1390 1.2899 1.4566 H 0 0 0 0 0 0 0 0 0 0 0 0 4.5149 0.3813 -2.5192 H 0 0 0 0 0 0 0 0 0 0 0 0 5.0426 0.4203 2.4547 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.4389 -1.0709 -2.6171 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.4447 1.0802 -1.8352 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8903 3.7292 0.2303 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.1245 3.3461 1.4474 H 0 0 0 0 0 0 0 0 0 0 0 0 6.6190 1.6257 1.0648 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3914 3.1651 3.2003 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.1412 3.5611 2.0126 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.3844 4.7596 2.4210 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2700 1.7740 -0.4028 H 0 0 0 0 0 0 0 0 0 0 0 0 7.2221 3.2587 -0.3031 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2223 2.9441 -1.7157 H 0 0 0 0 0 0 0 0 0 0 0 0 1 13 2 0 0 0 0 2 25 1 0 0 0 0 2 28 1 0 0 0 0 3 8 1 0 0 0 0 3 9 1 0 0 0 0 3 12 1 0 0 0 0 4 10 1 0 0 0 0 4 11 1 0 0 0 0 4 13 1 0 0 0 0 5 14 1 0 0 0 0 5 18 1 0 0 0 0 5 38 1 0 0 0 0 6 12 1 0 0 0 0 6 22 2 0 0 0 0 7 15 1 0 0 0 0 7 24 1 0 0 0 0 7 40 1 0 0 0 0 8 10 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 11 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 33 1 0 0 0 0 10 34 1 0 0 0 0 11 35 1 0 0 0 0 11 36 1 0 0 0 0 12 15 2 0 0 0 0 13 14 1 0 0 0 0 14 16 2 0 0 0 0 15 19 1 0 0 0 0 16 17 1 0 0 0 0 16 37 1 0 0 0 0 17 18 2 0 0 0 0 17 20 1 0 0 0 0 18 21 1 0 0 0 0 19 23 2 0 0 0 0 19 39 1 0 0 0 0 20 25 2 0 0 0 0 20 41 1 0 0 0 0 21 26 2 0 0 0 0 21 42 1 0 0 0 0 22 23 1 0 0 0 0 22 43 1 0 0 0 0 23 44 1 0 0 0 0 24 27 1 0 0 0 0 24 45 1 0 0 0 0 24 46 1 0 0 0 0 25 26 1 0 0 0 0 26 47 1 0 0 0 0 27 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 28 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 M END > 60848 > 0.8 > 5 18 12 35 57 62 41 13 14 33 45 19 30 39 68 53 43 66 22 75 54 20 40 61 60 7 49 15 50 52 6 17 65 44 25 59 46 38 34 79 23 48 10 3 67 28 72 36 21 2 47 55 11 70 77 37 74 4 29 73 31 16 24 27 9 78 64 26 71 1 63 42 8 69 58 51 56 32 76 > 35 1 -0.57 10 0.3 11 0.3 12 0.41 13 0.71 14 -0.24 15 0.1 16 -0.15 18 -0.15 19 -0.15 2 -0.36 20 -0.15 21 -0.15 22 0.16 23 -0.15 24 0.37 25 0.08 26 -0.15 28 0.28 3 -0.84 37 0.15 38 0.27 39 0.15 4 -0.66 40 0.4 41 0.15 42 0.15 43 0.15 44 0.15 47 0.15 5 0.03 6 -0.62 7 -0.87 8 0.37 9 0.37 > 7.2 > 12 1 1 acceptor 1 2 acceptor 1 3 cation 1 5 cation 1 5 donor 1 6 acceptor 1 7 cation 1 7 donor 5 5 14 16 17 18 rings 6 17 18 20 21 25 26 rings 6 3 4 8 9 10 11 rings 6 6 12 15 19 22 23 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 2 > 0000EDB000000005 > 102.1488 > 60.992 > 10 15 17168146749797727147 10280341 67 18048032172000585596 10319926 262 13045946763784116153 10670039 82 18343023250916860392 11135609 187 18260823775110381509 11273773 42 18342183245798310629 11578080 2 16055778438543914381 12107183 9 18114451285584421810 12760667 363 11743844672234422406 13668630 136 14692567745342592029 14347329 18 18411421726566755448 14347332 77 11599734973285233954 14528608 73 18342449335859028911 14739800 52 18199728302646691786 14767858 380 18340192060515916551 14931854 50 18272084976848586661 15183329 4 17775287144790995568 15348495 7 13407085811476147684 15575132 122 18198901414965054637 15685185 35 18335147539332340437 17980427 23 17386005134645365110 1813 80 11887666316876730611 21033650 10 17845946138473872643 21049683 271 18338504319337710565 21298829 104 18187363208050844477 21315763 76 18113332011962530773 21365058 113 15123218975284403699 235170 7 16774075146646636279 23559900 14 18058432353132745185 249057 25 18269264673482772211 255183 451 17199923860724006471 270888 7 18186518821648355886 2748736 6 18260544532878517260 2838139 119 18272646853370920258 312425 54 12973598932809833996 312425 83 17630618812314766359 3472631 163 18260830431877199782 34797466 226 16773786039407597521 351380 3 11167939177692860447 3918712 181 18410565210966847528 393628 179 18200023075586578864 397830 11 15213312936099207232 4258327 124 17531256109747643671 439807 62 12895079534720627093 445580 182 13190342387133175152 445580 204 18341899584693737448 46194498 28 16486676069889157240 465052 167 10735870720433941455 497634 4 15841555180587165979 5104073 3 16878220956907604098 513202 73 11815902258341779331 543368 44 18408322181802532157 54583773 228 18410567359584366469 563151 74 15791723101286506208 56633871 153 8646771097167191537 6034566 193 18042145252481920061 6058803 2 17981875351672220411 6608658 132 18272081687156774205 7970288 3 11024108737496360860 > 539.58 18.51 3.44 1.68 10.77 0.94 -0.05 14.49 -9 -1.62 1.89 -0.43 0.75 -3.02 > 1163.607 > 295.7 > 2 5 10 $$$$