56656258 -OEChem-04232422583D 53 57 0 0 0 0 0 0 0999 V2000 -6.4778 1.2881 0.1180 O 0 0 0 0 0 0 0 0 0 0 0 0 -0.9555 0.7317 0.0348 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.4329 3.0812 -0.0184 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9511 3.4663 -0.0659 N 0 0 0 0 0 0 0 0 0 0 0 0 5.4734 3.5429 -0.1256 N 0 0 0 0 0 0 0 0 0 0 0 0 4.2155 -0.7678 -0.0247 N 0 0 0 0 0 0 0 0 0 0 0 0 -0.2685 -0.4594 0.0460 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0847 -0.1855 0.0180 C 0 0 0 0 0 0 0 0 0 0 0 0 1.2100 1.2182 -0.0106 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.0633 1.7690 0.0003 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.9417 -1.7464 0.0802 C 0 0 0 0 0 0 0 0 0 0 0 0 2.0791 -1.2235 0.0208 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.3483 0.8727 0.0552 C 0 0 0 0 0 0 0 0 0 0 0 0 2.3282 2.1227 -0.0462 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.9642 1.5622 1.0995 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.1201 0.3221 -0.9679 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7476 -2.6626 -0.9536 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.7819 -2.0659 1.1467 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5813 -1.7039 1.2302 C 0 0 0 0 0 0 0 0 0 0 0 0 2.5419 -1.7502 -1.1849 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6191 3.8526 -0.0509 C 0 0 0 0 0 0 0 0 0 0 0 0 3.6176 1.7460 -0.0605 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.3519 1.7012 1.1209 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.5079 0.4610 -0.9468 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.3938 -3.8983 -0.9209 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.4281 -3.3015 1.1794 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5464 -2.7110 1.2339 C 0 0 0 0 0 0 0 0 0 0 0 0 3.5070 -2.7574 -1.1814 C 0 0 0 0 0 0 0 0 0 0 0 0 -5.1237 1.1507 0.0977 C 0 0 0 0 0 0 0 0 0 0 0 0 -2.2341 -4.2178 0.1456 C 0 0 0 0 0 0 0 0 0 0 0 0 4.0093 -3.2377 0.0281 C 0 0 0 0 0 0 0 0 0 0 0 0 4.6383 2.7375 -0.0962 C 0 0 0 0 0 0 0 0 0 0 0 0 3.9445 0.3605 -0.0407 C 0 0 0 0 0 0 0 0 0 0 0 0 -7.2058 0.7020 -0.9602 C 0 0 0 0 0 0 0 0 0 0 0 0 2.6799 4.1709 -0.0916 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3814 1.9894 1.9120 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.6597 -0.2031 -1.8012 H 0 0 0 0 0 0 0 0 0 0 0 0 -0.1259 -2.4266 -1.8122 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.9347 -1.3754 1.9725 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2258 -1.3098 2.1802 H 0 0 0 0 0 0 0 0 0 0 0 0 2.1616 -1.3883 -2.1382 H 0 0 0 0 0 0 0 0 0 0 0 0 0.5019 4.9479 -0.0698 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.8263 2.2375 1.9381 H 0 0 0 0 0 0 0 0 0 0 0 0 -5.0462 0.0124 -1.7746 H 0 0 0 0 0 0 0 0 0 0 0 0 -1.2488 -4.6087 -1.7295 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.0798 -3.5517 2.0114 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9350 -3.0877 2.1757 H 0 0 0 0 0 0 0 0 0 0 0 0 3.8660 -3.1690 -2.1203 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.7381 -5.1795 0.1707 H 0 0 0 0 0 0 0 0 0 0 0 0 4.7593 -4.0233 0.0309 H 0 0 0 0 0 0 0 0 0 0 0 0 -8.2667 0.9066 -0.7828 H 0 0 0 0 0 0 0 0 0 0 0 0 -7.0891 -0.3869 -0.9796 H 0 0 0 0 0 0 0 0 0 0 0 0 -6.9470 1.1645 -1.9187 H 0 0 0 0 0 0 0 0 0 0 0 0 1 29 1 0 0 0 0 1 34 1 0 0 0 0 2 7 1 0 0 0 0 2 10 1 0 0 0 0 2 13 1 0 0 0 0 3 10 1 0 0 0 0 3 21 2 0 0 0 0 4 14 1 0 0 0 0 4 21 1 0 0 0 0 4 35 1 0 0 0 0 5 32 3 0 0 0 0 6 33 3 0 0 0 0 7 8 2 0 0 0 0 7 11 1 0 0 0 0 8 9 1 0 0 0 0 8 12 1 0 0 0 0 9 10 2 0 0 0 0 9 14 1 0 0 0 0 11 17 2 0 0 0 0 11 18 1 0 0 0 0 12 19 2 0 0 0 0 12 20 1 0 0 0 0 13 15 2 0 0 0 0 13 16 1 0 0 0 0 14 22 2 0 0 0 0 15 23 1 0 0 0 0 15 36 1 0 0 0 0 16 24 2 0 0 0 0 16 37 1 0 0 0 0 17 25 1 0 0 0 0 17 38 1 0 0 0 0 18 26 2 0 0 0 0 18 39 1 0 0 0 0 19 27 1 0 0 0 0 19 40 1 0 0 0 0 20 28 2 0 0 0 0 20 41 1 0 0 0 0 21 42 1 0 0 0 0 22 32 1 0 0 0 0 22 33 1 0 0 0 0 23 29 2 0 0 0 0 23 43 1 0 0 0 0 24 29 1 0 0 0 0 24 44 1 0 0 0 0 25 30 2 0 0 0 0 25 45 1 0 0 0 0 26 30 1 0 0 0 0 26 46 1 0 0 0 0 27 31 2 0 0 0 0 27 47 1 0 0 0 0 28 31 1 0 0 0 0 28 48 1 0 0 0 0 30 49 1 0 0 0 0 31 50 1 0 0 0 0 34 51 1 0 0 0 0 34 52 1 0 0 0 0 34 53 1 0 0 0 0 M END > 56656258 > 0.8 > 1 > 50 1 -0.36 10 -0.03 11 0.05 12 0.05 13 -0.02 14 0.15 15 -0.15 16 -0.15 17 -0.15 18 -0.15 19 -0.15 2 0.33 20 -0.15 21 0.44 22 0.13 23 -0.15 24 -0.15 25 -0.15 26 -0.15 27 -0.15 28 -0.15 29 0.08 3 -0.58 30 -0.15 31 -0.15 32 0.49 33 0.49 34 0.28 35 0.4 36 0.15 37 0.15 38 0.15 39 0.15 4 -0.55 40 0.15 41 0.15 42 0.06 43 0.15 44 0.15 45 0.15 46 0.15 47 0.15 48 0.15 49 0.15 5 -0.56 50 0.15 6 -0.56 7 -0.2 8 -0.05 9 -0.05 > 4.2 > 11 1 1 acceptor 1 2 cation 1 4 donor 1 5 acceptor 1 6 acceptor 3 3 4 21 cation 5 2 7 8 9 10 rings 6 11 17 18 25 26 30 rings 6 12 19 20 27 28 31 rings 6 13 15 16 23 24 29 rings 6 3 4 9 10 14 21 rings > 34 > 0 > 0 > 0 > 0 > 0 > 1 > 4 > 0360818200000001 > 235.0438 > 55.945 > 10190108 129 17756451587179253299 10411042 1 18050284765780845806 1100329 8 18408881806765912282 11135609 187 18411973694183721021 11578080 2 17314764430755149902 12236239 1 18060417985412692193 12788726 201 18123195606416143670 13140716 1 18408045095850284034 1361 2 18340485573895651907 13782708 43 17822019675428631027 14178342 30 18196642111310532832 14725015 67 18120648029068310122 14790565 3 18267872692142211657 15439362 3 18410006676355948581 15927050 60 18339643455025276423 16112460 7 18342471322408274673 19319366 153 17749963137568439034 19591789 44 18194403290444806561 20028762 73 18129094520838898383 20642791 35 18410018715427717150 20739085 24 18121244007368405537 20775438 99 18272362083864793679 21033648 144 18335132115887918509 21033648 29 17167855332219867629 22311459 1 18410576146606820852 23559900 14 18412546475359383374 283562 15 17979357451893579233 3178227 256 18336837386315340803 335352 9 18410857655621484436 3383291 50 17903354814595157106 34934 24 18409727404511811456 3633792 109 18339072706313793301 460360 51 18262534674842327371 469060 322 17836937693742056136 6669772 16 18187358839884065523 > 668.93 11.24 5.58 1.08 11.21 1.42 0.07 -5.1 -1.13 -3.48 0.05 0.37 0.63 -0.15 > 1534.146 > 340.1 > 2 5 10 $$$$