5359966 -OEChem-05062409583D 49 53 0 1 0 0 0 0 0999 V2000 3.8840 2.8502 -0.9733 O 0 0 0 0 0 0 0 0 0 0 0 0 -2.0683 -0.6016 0.0664 N 0 0 2 0 0 0 0 0 0 0 0 0 0.7203 -0.9616 -0.7601 C 0 0 2 0 0 0 0 0 0 0 0 0 0.0417 -1.8086 0.3534 C 0 0 2 0 0 0 0 0 0 0 0 0 -1.0210 -0.9410 1.0556 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.3891 -0.5530 -1.7678 C 0 0 0 0 0 0 0 0 0 0 0 0 1.7522 -1.8706 -1.4829 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0590 -2.4405 1.3245 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.5831 0.1436 -1.0979 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3185 0.3329 -0.1790 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3521 0.2565 1.7618 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.2397 0.0385 0.6563 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3551 0.1311 -0.3671 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7727 -2.4932 -0.5288 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0871 -3.2863 0.5785 C 0 0 0 0 0 0 0 0 0 0 0 0 0.7845 0.8999 1.0004 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.6313 0.7683 0.0443 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.7038 1.4710 -0.9031 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3537 1.0230 -0.8361 C 0 0 0 0 0 0 0 0 0 0 0 0 1.3256 2.0911 1.5142 C 0 0 0 0 0 0 0 0 0 0 0 0 2.8768 2.2099 -0.3187 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3676 2.7406 0.8594 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4811 -2.6531 -0.1241 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.5006 -1.5582 1.8276 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.7620 -1.4503 -2.2813 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0169 0.1018 -2.5497 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2744 -1.3410 -2.2863 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2179 -2.6919 -1.9815 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5311 -3.0720 2.0491 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5912 -1.6795 1.9049 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.3193 1.1734 -0.8280 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3554 0.2184 -1.8714 H 0 0 0 0 0 0 0 0 0 0 0 0 0.0587 -0.0976 2.7172 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.0914 1.0203 2.0248 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.6104 -0.5757 1.4861 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0093 1.0303 1.0614 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.4456 -0.7432 -1.0007 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4051 -1.7141 -0.0880 H 0 0 0 0 0 0 0 0 0 0 0 0 3.4384 -3.1577 -1.0915 H 0 0 0 0 0 0 0 0 0 0 0 0 1.5909 -4.1634 0.1449 H 0 0 0 0 0 0 0 0 0 0 0 0 2.8375 -3.6625 1.2830 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.7190 1.1639 1.0488 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.5531 0.3676 -0.3594 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.9998 1.5367 -1.9432 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.1771 2.3434 -0.5370 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7592 0.6460 -1.7704 H 0 0 0 0 0 0 0 0 0 0 0 0 0.9280 2.5208 2.4307 H 0 0 0 0 0 0 0 0 0 0 0 0 2.7705 3.6627 1.2686 H 0 0 0 0 0 0 0 0 0 0 0 0 4.1158 2.3442 -1.7709 H 0 0 0 0 0 0 0 0 0 0 0 0 1 21 1 0 0 0 0 1 49 1 0 0 0 0 2 5 1 0 0 0 0 2 9 1 0 0 0 0 2 12 1 0 0 0 0 3 4 1 0 0 0 0 3 6 1 0 0 0 0 3 7 1 0 0 0 0 3 10 1 0 0 0 0 4 5 1 0 0 0 0 4 8 1 0 0 0 0 4 23 1 0 0 0 0 5 11 1 0 0 0 0 5 24 1 0 0 0 0 6 9 1 0 0 0 0 6 25 1 0 0 0 0 6 26 1 0 0 0 0 7 14 1 0 0 0 0 7 27 1 0 0 0 0 7 28 1 0 0 0 0 8 15 1 0 0 0 0 8 29 1 0 0 0 0 8 30 1 0 0 0 0 9 31 1 0 0 0 0 9 32 1 0 0 0 0 10 16 2 0 0 0 0 10 19 1 0 0 0 0 11 16 1 0 0 0 0 11 33 1 0 0 0 0 11 34 1 0 0 0 0 12 13 1 0 0 0 0 12 35 1 0 0 0 0 12 36 1 0 0 0 0 13 17 1 0 0 0 0 13 18 1 0 0 0 0 13 37 1 0 0 0 0 14 15 1 0 0 0 0 14 38 1 0 0 0 0 14 39 1 0 0 0 0 15 40 1 0 0 0 0 15 41 1 0 0 0 0 16 20 1 0 0 0 0 17 18 1 0 0 0 0 17 42 1 0 0 0 0 17 43 1 0 0 0 0 18 44 1 0 0 0 0 18 45 1 0 0 0 0 19 21 2 0 0 0 0 19 46 1 0 0 0 0 20 22 2 0 0 0 0 20 47 1 0 0 0 0 21 22 1 0 0 0 0 22 48 1 0 0 0 0 M END > 5359966 > 0.6 > 1 3 4 2 > 25 1 -0.53 10 -0.14 11 0.14 12 0.37 13 -0.19 16 -0.14 17 -0.2 18 -0.2 19 -0.15 2 -0.81 20 -0.15 21 0.08 22 -0.15 3 0.14 37 0.1 42 0.1 43 0.1 44 0.1 45 0.1 46 0.15 47 0.15 48 0.15 49 0.45 5 0.27 9 0.27 > 4.2 > 6 1 1 donor 1 2 cation 6 10 16 19 20 21 22 rings 6 2 3 4 5 6 9 rings 6 3 4 5 10 11 16 rings 6 3 4 7 8 14 15 rings > 22 > 3 > 0 > 0 > 0 > 0 > 1 > 3 > 0051C95E00000001 > 63.9181 > 32.062 > 10165383 225 18121239802515827065 10863032 1 18339365274399290375 10948715 1 18190743222478526144 11578080 2 18044404757841273105 12035759 4 17275114941639671305 12173636 292 17760926638047977188 12730499 353 18339652234602911907 13004483 165 17762322626936909722 13009979 54 16700352810284286899 13134695 92 18127678349381637959 13294875 104 17845075424270675872 13464514 151 18412550928643896257 13590594 115 17905055754734753921 13681431 1 18198063582049768054 13878862 14 18120068638851148397 14178342 30 17531815778578529651 14863182 85 15769489825184885439 14955137 171 18130781218767474814 15163728 17 17970087705567696732 16945 1 17845113894139719538 17980427 26 18114727270780602783 1813 80 17842557349116793990 18785283 64 18186795885762056200 19765921 60 18199465639510549306 19784866 9 18412821400125456144 20369508 70 18263360287836944703 20473742 2 18410572851354256535 20691752 17 17022894666683452955 21041028 32 18125711288630403876 21304303 282 16907449407309841656 21452121 103 18260258617063812877 21524375 3 18198621227491608532 22112679 90 17485672375978123378 22149856 69 17823441365955198929 22892500 29 18335984173228168575 22907989 373 17182496729359976886 23419403 2 17753933542374316754 23557571 272 17531826756630430817 23559900 14 17968380048746724183 238 59 18201448020452553617 25 1 18200323237116057568 3380486 77 18054510205909225907 3759504 43 18049447238404576540 394222 165 18272366507511796162 427121 178 17603585240266065921 474 4 18262519303312747685 495365 180 18261386724747356451 5895379 119 16842772517344778449 6442390 28 18192150623390593059 6786 2 18189338051156120190 7364860 26 18411415077203019619 7471813 234 18057597668723826723 7495541 125 18262524685096602043 81228 2 17405998353399748266 81539 233 18410854395050248845 84936 182 18412829083669104393 > 441.9 7.2 3.37 1.57 12.89 0.07 -0.05 3.37 1.69 -5.12 -0.44 -0.35 -0.03 0.11 > 961.51 > 237.7 > 2 5 10 $$$$