447081 -OEChem-03282408103D 28 29 0 1 0 0 0 0 0999 V2000 -0.5756 2.3981 -0.2754 O 0 0 0 0 0 0 0 0 0 0 0 0 2.6822 1.7911 0.7753 O 0 0 0 0 0 0 0 0 0 0 0 0 2.3776 -0.3926 -1.8205 O 0 0 0 0 0 0 0 0 0 0 0 0 3.9254 -1.2395 -0.3943 O 0 0 0 0 0 0 0 0 0 0 0 0 0.7532 2.8107 -0.0467 N 0 0 0 0 0 0 0 0 0 0 0 0 1.9989 -2.8988 0.6435 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.0437 -0.9060 0.3195 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.3413 -0.9765 -0.0094 N 0 0 0 0 0 0 0 0 0 0 0 0 -2.8969 1.0292 -0.4896 N 0 0 0 0 0 0 0 0 0 0 0 0 -3.8888 0.1471 -0.4929 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0542 -0.6827 1.1353 C 0 0 0 0 0 0 0 0 0 0 0 0 0.6119 0.6163 0.5799 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5589 -1.6386 0.0469 C 0 0 1 0 0 0 0 0 0 0 0 0 -0.5625 1.0664 0.1286 C 0 0 0 0 0 0 0 0 0 0 0 0 1.5030 1.7805 0.4642 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.8071 0.3708 0.0011 C 0 0 0 0 0 0 0 0 0 0 0 0 2.7537 -1.0876 -0.7139 C 0 0 0 0 0 0 0 0 0 0 0 0 -4.1033 -2.1879 0.1484 C 0 0 0 0 0 0 0 0 0 0 0 0 1.8463 -0.5046 1.8752 H 0 0 0 0 0 0 0 0 0 0 0 0 0.2365 -1.1519 1.6954 H 0 0 0 0 0 0 0 0 0 0 0 0 0.7615 -1.8660 -0.6709 H 0 0 0 0 0 0 0 0 0 0 0 0 1.0246 3.7613 -0.2624 H 0 0 0 0 0 0 0 0 0 0 0 0 2.2349 -3.5634 -0.0927 H 0 0 0 0 0 0 0 0 0 0 0 0 1.2297 -3.3169 1.1657 H 0 0 0 0 0 0 0 0 0 0 0 0 -3.4196 -3.0359 0.2350 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7074 -2.0938 1.0537 H 0 0 0 0 0 0 0 0 0 0 0 0 -4.7432 -2.3169 -0.7280 H 0 0 0 0 0 0 0 0 0 0 0 0 3.1508 -0.0379 -2.3092 H 0 0 0 0 0 0 0 0 0 0 0 0 1 5 1 0 0 0 0 1 14 1 0 0 0 0 2 15 2 0 0 0 0 3 17 1 0 0 0 0 3 28 1 0 0 0 0 4 17 2 0 0 0 0 5 15 1 0 0 0 0 5 22 1 0 0 0 0 6 13 1 0 0 0 0 6 23 1 0 0 0 0 6 24 1 0 0 0 0 7 8 1 0 0 0 0 7 16 2 0 0 0 0 8 10 1 0 0 0 0 8 18 1 0 0 0 0 9 10 2 0 0 0 0 9 16 1 0 0 0 0 11 12 1 0 0 0 0 11 13 1 0 0 0 0 11 19 1 0 0 0 0 11 20 1 0 0 0 0 12 14 2 0 0 0 0 12 15 1 0 0 0 0 13 17 1 0 0 0 0 13 21 1 0 0 0 0 14 16 1 0 0 0 0 18 25 1 0 0 0 0 18 26 1 0 0 0 0 18 27 1 0 0 0 0 M END > 447081 > 0.6 > 1 42 56 18 37 53 54 5 48 35 8 39 29 21 33 28 4 52 57 55 51 44 6 26 11 40 20 45 31 17 49 30 12 9 46 36 2 24 13 38 50 34 23 16 3 25 41 7 19 32 47 43 22 10 27 14 15 > 22 1 -0.11 10 -0.42 11 0.14 12 -0.12 13 0.33 14 0.12 15 0.62 16 0.47 17 0.66 18 0.26 2 -0.57 22 0.37 23 0.36 24 0.36 28 0.5 3 -0.65 4 -0.57 5 -0.39 6 -0.99 7 -0.71 8 0.58 9 -0.23 > 4 > 10 1 2 acceptor 1 3 acceptor 1 4 acceptor 1 5 donor 1 6 cation 1 6 donor 3 3 4 17 anion 3 7 9 16 cation 5 1 5 12 14 15 rings 5 7 8 9 10 16 rings > 18 > 1 > 0 > 0 > 0 > 0 > 1 > 2 > 0006D26900000001 > 18.2747 > 50.804 > 11578080 2 17170929502248746932 11806522 49 18413389864832560192 12553582 1 18267022756626244003 12596599 1 17916886676080322139 13296908 3 18411979191567091371 13464513 79 18201721794558541142 14252887 29 18267586990938183465 14790565 3 17475237899020492600 15375462 189 18264784172221038019 15536298 74 18343018934495430681 161256 15 18411695470053888384 16945 1 18265892449834964440 17990270 104 18337664312899836121 20645477 70 18201148945206324975 20671657 53 18342745087080087171 20871998 22 18411416237049943881 20871999 31 18191583060668663309 221490 88 18336833107663218091 22213442 358 18412545383841110482 23382010 3 17458923624691106998 23419403 2 17390747195589221946 23557571 272 17842273662801124554 23559900 14 17908129985678964010 2748010 2 18337659889052073929 3323516 105 18338805627122576566 58051976 378 18123461954465355239 5902787 121 18339073800622702754 7364860 26 18271241741545021153 74978 22 18411698747493535553 81228 2 17696754359052006385 84936 31 17275092951702469480 9709674 26 18191583267117399571 > 317.07 6.25 2.9 0.96 4.7 0.23 0.17 -3.56 1.03 -0.98 -0.29 -0.62 -0.14 0.57 > 672.434 > 179.2 > 2 5 10 $$$$