22997425 -OEChem-04242400383D 54 57 0 0 0 0 0 0 0999 V2000 -4.2557 2.1153 0.2391 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.6019 4.3469 0.3348 O 0 0 0 0 0 0 0 0 0 0 0 0 -1.0949 -1.8427 -0.0259 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.4875 -4.3267 -0.2488 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0208 -0.8490 -0.0056 N 0 0 0 0 0 0 0 0 0 0 0 0 1.2440 1.5470 0.1211 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.5056 -2.3406 -1.3447 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9543 -2.8597 1.0206 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.7295 -3.2505 -1.2176 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.1957 -3.7540 1.0709 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3148 -0.6820 0.0250 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.6425 -5.2208 -0.1761 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9412 0.5588 0.1027 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0940 1.6780 0.1500 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3388 0.7078 0.1335 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7287 0.2910 0.0452 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6841 2.9371 0.2280 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9016 1.9779 0.2117 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.0731 3.0936 0.2590 C 0 0 0 0 0 0 0 0 0 0 0 0 3.1619 0.1587 0.0123 C 0 0 0 0 0 0 0 0 0 0 0 0 3.7696 -0.9782 0.5448 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9427 1.1670 -0.5530 C 0 0 0 0 0 0 0 0 0 0 0 0 5.1582 -1.1070 0.5120 C 0 0 0 0 0 0 0 0 0 0 0 0 5.3311 1.0383 -0.5859 C 0 0 0 0 0 0 0 0 0 0 0 0 5.9389 -0.0988 -0.0534 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.0306 0.9184 0.1867 C 0 0 0 0 0 0 0 0 0 0 0 0 7.4232 -0.2373 -0.0890 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.8732 5.0114 -0.8976 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.6713 -2.8882 -1.8016 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.7554 -1.5084 -2.0142 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.8255 -2.3806 1.9990 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0587 -3.4638 0.8275 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9438 -3.6760 -2.2055 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6027 -2.6525 -0.9232 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0517 -3.1716 1.4383 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.0110 -4.5556 1.7963 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.8378 -5.6761 -1.1534 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.5507 -4.7009 0.1499 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4477 -6.0441 0.5201 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.9475 -0.1882 0.1013 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.0508 3.8222 0.2665 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1898 -1.7769 1.0014 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4990 2.0607 -0.9851 H 0 0 0 0 0 0 0 0 0 0 0 0 5.6206 -1.9957 0.9335 H 0 0 0 0 0 0 0 0 0 0 0 0 5.9289 1.8302 -1.0294 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8803 0.3804 -0.7557 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.0840 1.2160 0.2169 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8551 0.2848 1.0629 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8479 0.2793 -0.9564 H 0 0 0 0 0 0 0 0 0 0 0 0 7.7201 -1.2888 -0.1658 H 0 0 0 0 0 0 0 0 0 0 0 0 7.8618 0.1856 0.8202 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9500 5.1518 -1.4687 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.5990 4.4449 -1.4896 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.2973 5.9935 -0.6712 H 0 0 0 0 0 0 0 0 0 0 0 0 1 18 1 0 0 0 0 1 26 1 0 0 0 0 2 19 1 0 0 0 0 2 28 1 0 0 0 0 3 7 1 0 0 0 0 3 8 1 0 0 0 0 3 11 1 0 0 0 0 4 9 1 0 0 0 0 4 10 1 0 0 0 0 4 12 1 0 0 0 0 5 11 2 0 0 0 0 5 16 1 0 0 0 0 6 14 1 0 0 0 0 6 16 2 0 0 0 0 7 9 1 0 0 0 0 7 29 1 0 0 0 0 7 30 1 0 0 0 0 8 10 1 0 0 0 0 8 31 1 0 0 0 0 8 32 1 0 0 0 0 9 33 1 0 0 0 0 9 34 1 0 0 0 0 10 35 1 0 0 0 0 10 36 1 0 0 0 0 11 13 1 0 0 0 0 12 37 1 0 0 0 0 12 38 1 0 0 0 0 12 39 1 0 0 0 0 13 14 1 0 0 0 0 13 15 2 0 0 0 0 14 17 2 0 0 0 0 15 18 1 0 0 0 0 15 40 1 0 0 0 0 16 20 1 0 0 0 0 17 19 1 0 0 0 0 17 41 1 0 0 0 0 18 19 2 0 0 0 0 20 21 2 0 0 0 0 20 22 1 0 0 0 0 21 23 1 0 0 0 0 21 42 1 0 0 0 0 22 24 2 0 0 0 0 22 43 1 0 0 0 0 23 25 2 0 0 0 0 23 44 1 0 0 0 0 24 25 1 0 0 0 0 24 45 1 0 0 0 0 25 27 1 0 0 0 0 26 46 1 0 0 0 0 26 47 1 0 0 0 0 26 48 1 0 0 0 0 27 49 1 0 0 0 0 27 50 1 0 0 0 0 27 51 1 0 0 0 0 28 52 1 0 0 0 0 28 53 1 0 0 0 0 28 54 1 0 0 0 0 M END > 22997425 > 0.8 > 1 3 4 2 > 32 1 -0.36 10 0.27 11 0.41 12 0.27 14 0.31 15 -0.15 16 0.62 17 -0.15 18 0.08 19 0.08 2 -0.36 21 -0.15 22 -0.15 23 -0.15 24 -0.15 25 -0.14 26 0.28 27 0.14 28 0.28 3 -0.84 4 -0.81 40 0.15 41 0.15 42 0.15 43 0.15 44 0.15 45 0.15 5 -0.62 6 -0.62 7 0.37 8 0.37 9 0.27 > 5.2 > 9 1 1 acceptor 1 2 acceptor 1 4 cation 3 3 5 11 cation 3 5 6 16 cation 6 13 14 15 17 18 19 rings 6 20 21 22 23 24 25 rings 6 3 4 7 8 9 10 rings 6 5 6 11 13 14 16 rings > 28 > 0 > 0 > 0 > 0 > 0 > 1 > 1 > 015EE9B100000001 > 116.9337 > 45.852 > 10050765 1 18339080493316133216 10119406 146 18269561537987213662 10254770 206 17471289553699228362 10411042 1 18123189275181467695 1100329 8 18338517542724200673 11062273 19 17545876027909493943 11297010 23 17397812493415447108 11578080 2 17345180306433439592 11763715 3 18047488986672873974 12107183 9 18046337536549497586 12293681 160 17701249223133284800 12553582 1 17981319307614923278 12788726 201 18335972138487556675 13052359 8 18411418401755496655 13140716 1 18268994356862738272 13540713 5 18186519909182111538 13590594 115 18121225531035926091 13690498 29 18199201749015951572 13757389 114 18264222343760918748 138480 1 16681473984981196971 13911987 19 18262784174178014069 140371 6 17471852975026933088 14508225 48 18196924694203806269 14790565 3 18122063104897037096 14844126 61 18341046410772993794 14866123 147 18410856590090410371 15042514 8 18339365261698835955 15131766 46 15577001769442931190 15250474 111 18261662711162584314 15927050 60 18266459811005369218 16087824 20 18411138040182773783 17539 30 18341325686351285414 1813 80 17768550613152340750 19301679 30 18338524135347026178 19427546 20 18408889572736397772 19591789 44 18195245507935626851 20101258 96 18266186221376656282 21033648 29 18197202677578840704 21120745 212 18193289691556694572 21133410 171 17402552802346170978 21478907 32 18194965368620184555 21703447 108 18053370274749818328 22311459 1 18411419496851052120 23366157 5 17256254739600159257 23536364 44 18192974110455761239 23559900 14 18271800242698528376 23929065 36 18268407166672918504 255183 313 18269577012695599059 283562 15 18270400461127484225 3091708 16 9128785999472512569 3103668 31 18335129943584045575 350125 39 18338518534503697017 3610482 184 18041863778349027398 38695281 34 18049440348791626744 4073 2 18410857656138669666 4409770 3 18408882932537362893 5104073 3 18340762741710976056 5171179 24 17771617125148549320 5309563 4 17979074113202768550 5486654 2 18411981326192633493 563151 97 18050277077795115973 59025328 239 16837937199843782967 59755656 520 18337950078527783164 6058803 2 18187365424923342220 6669772 16 18056481655647649038 6700243 42 17697357162507978726 70251023 43 17761490696414606627 77188 2 17978510063567862157 7970288 3 18124314076368441214 9981440 41 18119815711857104121 > 544.56 11.76 6.58 0.9 23.6 1.52 0.11 0.79 0.53 -13.83 0.56 -0.32 0.44 -0.66 > 1183.446 > 297.5 > 2 5 10 $$$$