54703806 -OEChem-04242420473D 70 74 0 1 0 0 0 0 0999 V2000 0.2529 0.9556 -2.3038 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.9160 1.0288 1.9461 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.4131 -5.4207 0.1403 O 0 0 0 0 0 0 0 0 0 0 0 0 -6.2239 2.8251 0.2645 O 0 0 0 0 0 0 0 0 0 0 0 0 1.5842 0.1763 0.0384 N 0 0 0 0 0 0 0 0 0 0 0 0 4.4159 0.5186 0.1928 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8026 2.2652 0.1775 N 0 0 0 0 0 0 0 0 0 0 0 0 0.2322 -0.0144 0.5620 C 0 0 1 0 0 0 0 0 0 0 0 0 2.1538 1.4370 0.5300 C 0 0 0 0 0 0 0 0 0 0 0 0 2.4487 -0.9458 0.4235 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5470 1.6757 -0.0565 C 0 0 0 0 0 0 0 0 0 0 0 0 3.8525 -0.7866 -0.1657 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7477 0.9083 -0.1060 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.2077 -1.4610 0.4496 C 0 0 0 0 0 0 0 0 0 0 0 0 5.8007 0.7137 0.1444 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8677 1.3989 0.7718 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7038 1.3164 -1.3833 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3220 -2.0593 -0.8053 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4984 -2.1936 1.6005 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7069 2.6580 -1.1609 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.6982 2.2061 -1.9237 C 0 0 0 0 0 0 0 0 0 0 0 0 6.4073 1.6223 1.0114 C 0 0 0 0 0 0 0 0 0 0 0 0 6.5745 -0.0005 -0.7704 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.9068 2.7648 0.9968 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7267 -3.3901 -0.9093 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9032 -3.5243 1.4966 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.0172 -4.1225 0.2416 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.7378 3.5871 -1.7397 C 0 0 0 0 0 0 0 0 0 0 0 0 7.7878 1.8169 0.9637 C 0 0 0 0 0 0 0 0 0 0 0 0 7.9550 0.1939 -0.8181 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1944 2.0520 0.6995 C 0 0 0 0 0 0 0 0 0 0 0 0 8.5615 1.1026 0.0490 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.5780 0.7330 0.7731 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1272 -5.7914 -1.0382 C 0 0 0 0 0 0 0 0 0 0 0 0 -6.9300 0.6932 0.3562 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2763 1.9907 0.0580 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.0686 -6.9297 -0.7067 C 0 0 0 0 0 0 0 0 0 0 0 0 0.2763 0.2246 1.6342 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5297 2.2942 0.2530 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2239 1.4313 1.6266 H 0 0 0 0 0 0 0 0 0 0 0 0 2.5242 -1.0212 1.5174 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1128 -1.9155 0.0473 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4762 1.8468 -1.1385 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9517 2.5916 0.3891 H 0 0 0 0 0 0 0 0 0 0 0 0 4.4794 -1.5985 0.2244 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8066 -0.8864 -1.2580 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0839 -1.5246 -1.7184 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.4145 -1.7430 2.5857 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.6223 2.5088 -2.9637 H 0 0 0 0 0 0 0 0 0 0 0 0 5.8241 2.1778 1.7413 H 0 0 0 0 0 0 0 0 0 0 0 0 6.1346 -0.7054 -1.4700 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.0051 3.8485 0.8759 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6798 2.6109 2.0585 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7730 -3.8268 -1.9025 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.1286 -4.0899 2.3965 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7137 3.1020 -1.8148 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4697 3.8923 -2.7586 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8242 4.5119 -1.1622 H 0 0 0 0 0 0 0 0 0 0 0 0 8.2607 2.5221 1.6409 H 0 0 0 0 0 0 0 0 0 0 0 0 8.5575 -0.3597 -1.5323 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0710 1.3782 -3.1596 H 0 0 0 0 0 0 0 0 0 0 0 0 9.6364 1.2540 0.0119 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9621 -0.0976 1.0870 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7354 -4.9639 -1.4244 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.4138 -6.1120 -1.8053 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.5717 -0.1727 0.2823 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.1829 2.4604 -0.2944 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.5130 -7.7873 -0.3131 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.7799 -6.6285 0.0696 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6262 -7.2475 -1.5922 H 0 0 0 0 0 0 0 0 0 0 0 0 1 17 1 0 0 0 0 1 61 1 0 0 0 0 2 16 2 0 0 0 0 3 27 1 0 0 0 0 3 34 1 0 0 0 0 4 31 1 0 0 0 0 4 36 1 0 0 0 0 5 8 1 0 0 0 0 5 9 1 0 0 0 0 5 10 1 0 0 0 0 6 11 1 0 0 0 0 6 12 1 0 0 0 0 6 15 1 0 0 0 0 7 16 1 0 0 0 0 7 20 1 0 0 0 0 7 24 1 0 0 0 0 8 13 1 0 0 0 0 8 14 1 0 0 0 0 8 38 1 0 0 0 0 9 11 1 0 0 0 0 9 39 1 0 0 0 0 9 40 1 0 0 0 0 10 12 1 0 0 0 0 10 41 1 0 0 0 0 10 42 1 0 0 0 0 11 43 1 0 0 0 0 11 44 1 0 0 0 0 12 45 1 0 0 0 0 12 46 1 0 0 0 0 13 16 1 0 0 0 0 13 17 2 0 0 0 0 14 18 2 0 0 0 0 14 19 1 0 0 0 0 15 22 2 0 0 0 0 15 23 1 0 0 0 0 17 21 1 0 0 0 0 18 25 1 0 0 0 0 18 47 1 0 0 0 0 19 26 2 0 0 0 0 19 48 1 0 0 0 0 20 21 2 0 0 0 0 20 28 1 0 0 0 0 21 49 1 0 0 0 0 22 29 1 0 0 0 0 22 50 1 0 0 0 0 23 30 2 0 0 0 0 23 51 1 0 0 0 0 24 31 1 0 0 0 0 24 52 1 0 0 0 0 24 53 1 0 0 0 0 25 27 2 0 0 0 0 25 54 1 0 0 0 0 26 27 1 0 0 0 0 26 55 1 0 0 0 0 28 56 1 0 0 0 0 28 57 1 0 0 0 0 28 58 1 0 0 0 0 29 32 2 0 0 0 0 29 59 1 0 0 0 0 30 32 1 0 0 0 0 30 60 1 0 0 0 0 31 33 2 0 0 0 0 32 62 1 0 0 0 0 33 35 1 0 0 0 0 33 63 1 0 0 0 0 34 37 1 0 0 0 0 34 64 1 0 0 0 0 34 65 1 0 0 0 0 35 36 2 0 0 0 0 35 66 1 0 0 0 0 36 67 1 0 0 0 0 37 68 1 0 0 0 0 37 69 1 0 0 0 0 37 70 1 0 0 0 0 M END > 54703806 > 1 > 1 73 75 44 71 85 48 49 78 61 39 40 83 74 69 77 32 47 55 2 79 57 65 70 64 35 36 22 50 37 38 52 80 54 43 46 28 66 63 31 84 81 42 8 82 24 51 68 60 76 11 33 59 62 41 23 56 72 26 45 58 4 17 27 25 19 16 29 67 34 53 20 14 30 3 12 5 7 6 13 18 21 15 9 10 > 50 1 -0.53 10 0.27 11 0.37 12 0.37 13 -0.12 14 -0.14 15 0.1 16 0.62 17 0.08 18 -0.15 19 -0.15 2 -0.57 20 -0.03 21 -0.15 22 -0.15 23 -0.15 24 0.48 25 -0.15 26 -0.15 27 0.08 28 0.14 29 -0.15 3 -0.36 30 -0.15 31 -0.04 32 -0.15 33 -0.15 34 0.28 35 -0.15 36 -0.01 4 -0.28 47 0.15 48 0.15 49 0.15 5 -0.81 50 0.15 51 0.15 54 0.15 55 0.15 59 0.15 6 -0.84 60 0.15 61 0.45 62 0.15 63 0.15 66 0.15 67 0.15 7 -0.47 8 0.55 9 0.27 > 9.2 > 11 1 1 donor 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 cation 1 6 cation 5 4 31 33 35 36 rings 6 14 18 19 25 26 27 rings 6 15 22 23 29 30 32 rings 6 5 6 9 10 11 12 rings 6 7 13 16 17 20 21 rings > 37 > 0 > 1 > 0 > 0 > 0 > 1 > 8 > 0342B6BE00000001 > 116.8492 > 55.826 > 10 15 17894069607266761504 10165383 225 18408325458488591200 10190206 1 18338502144844679263 10369192 42 18336827494251998637 11007060 377 18341034281463596684 11062273 19 17760640369861266982 11136131 41 18115585937959854691 11331351 85 17765993187682081759 11421498 54 17559390241602063625 11991303 11 18408326605065069550 12522641 33 18340489967472882207 12758862 56 10087342414559881581 12977781 61 17845118262253920382 13540713 5 17752496614395962052 13590594 115 17905330985451774939 14068700 675 17900247908915527102 14068700 686 18118400636192361693 14294032 229 18186795872872282788 14856354 85 16298680421232867224 15064986 266 18271525420567688796 15183329 4 15267055913962840884 15927050 60 18410572873272860818 16114785 44 18335142024525910594 16992610 120 18335717026948205588 18365409 1 18339923814007063095 18681886 176 18334012813420750641 20505436 4 17773873096030126301 21033648 29 18336253558157661064 21304303 172 18193554699549891735 21365058 27 18340489976405883495 21792965 131 18188754094433895115 22224240 67 18336265661121832289 24180151 214 17845659140670542331 25019877 29 18336271150015632143 255183 313 18260543420418554076 3383291 50 18410292501944301336 4017518 198 18339371781549596478 4073 2 18341049718704413480 4258327 124 18114477750872407428 4403749 210 18335696140010885845 44426701 170 17984971855689717655 4461854 278 18338816589098467771 563151 40 18272928315441877351 59755656 520 18341890779667817884 6523845 18 18340479002195347065 6669772 16 18269559347147405446 6691757 9 18272101499893359832 6698420 124 18201728306288138128 6703917 75 18340780264397418740 > 723.02 18.46 7.03 1.5 29.89 17.85 0.32 -17.85 -2.07 -13.11 1.91 -0.68 -0.37 0.19 > 1568.196 > 395.4 > 2 5 10 $$$$